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AquaChem User`s Manual

1. Standards Configure Standards Import Thermometers Mandatory aliases which require to have an assigned parameter are highlighted in yellow Aliases that have a white background may stay unmatched however certain functionalities may not be available e g if the 180 and Deuterium aliases are not defined the meteoric waterline plot and isotope related calculations will not be active even if the respective parameters exist in the database For most purposes it is recommended not to modify the original parameter names However if you must rename a mandatory parameter this section gives you the opportunity to map the database field to the parameter name in the database An important alias is the Measured Alkalinity Often carbonate species are measured in the field as alkalinity and expressed in mg l CaCO3 If this is the case then the respective parameter must be matched to the Measured Alkalinity alias After that the electroneutrality calculation will be based on 2013 Schlumberger Water Services MON AquaChem Help alkalinity rather than HCO3 and CO3 concentrations Alkalinity may be plotted on Piper diagrams and PHREEQC will use this parameter when modeling the aqueous species distribution After setting the measured alkalinity alias make sure you return to the respective parameter and select the appropri
2. Sampling Date Water Type La 504 shot atetyoe Ca 5014 Sample is representative for this site Parameter Unit Value ik Alkalinity onic Seng 0 028 4673 Percent Erc 1 34284 Hoole log Ba 2 7 6773 log la 2 245 Joge 3 BEB logFes2 OO log Ma 2 3 5143 Ina te PHREEGC S ical a ca ca Save Close You may now do further processing and analysis with these parameter values such as plotting reporting and querying Note In addition to using the Tools gt Modeling gt Calculate Sat Indices option you can also use the Tools gt Modeling gt PHREEQC Basic option to calculate saturation indices for multiple samples From the PHREEQC Basic window click on the Solutions branch of the tree left side then select the samples of interest and ADD them to your solutions list using the Green Plus button Then click on the Simulation branch of the tree left side and click the Selected Output tab Choose the equilibrium phases minerals you are interested in then RUN the PHREEQC program Once the run is finished click on the Spreadsheet Tab and you can find the Saturation Indices These can be saved from PHREEQC basic or simply Copied and Pasted into another program Calculate pH This tool can be used to estimate a missing pH value for an individual sample The pH is calculated based on the assumption that the groundwater comes from a carbonace
3. button beside Title and Legend to customize their respective settings Use the Show Grid check box to show gridlines on the plot Use the Cation Anion Bars check box to show the cations and anions in two separate bars Time Series Statistics Summary Time Series Statistics Summary plot is used to display a statistical summary over a specified time period as a bar chart The options for the time period over which the data is to be aggregated include month or year The following summary values per period can be displayed as Min Max any Quantile and Standard Deviation pe FN ini x Parameter pH m Statistics f Time Bar Series fao y 15 Aggregate by Year y Statistics En Min Legend Max Color Mean Ble x Axis Plot Time axis format El Title A Symbols E Y axis format Ej Legend iy Show Grid 1982 1550 1994 1935 1995 1997 1965 i900 Parameter Select the parameter for which you wish to create the Time Bar plot and specify the appropriate units Statistics frame Select the Series the values from which will be plotted Select the time period by which to Aggregate the data Select the Statistics to display on the plot Minimum Maximum and Mean are selected by default To change a statistic click on the statistic you wish to change and choose a new one from the presented combo box To add a new statistic click the button to delete an existing statisti
4. Simulation Reaction S Step o Solutions Description lt Enter Reaction descriptions Equilibrium Phases Wheaties mo Exchange Assembla Foa Phase or Formula Phases al Anhydrite 3 Species Plis n Reaction xl Jo Mols of reaction added Number of steps Add reaction to solution Save Solution AquaChem provides a comprehensive list of available reactant species and phases to choose from To select from the list of available reactants Specify to show Phases or Species Click Under the Phase or Formula field double click in the first empty cell and a combo box with a El button will appear listing the available reactants Select the reactant you need and press lt Enter gt on your keyboard The reactant will appear in the grid Enter the stoichiometric factor in the Stoichio field beside the reactant The stoichiometric factor defines whether the reactants are added SF gt 0 or removed SF lt 0 from the solution The stoichometric factor is multiplied by the Mols of reaction added in order to calculate the total amount of the respective reactant added default value is 1 to add a new Phase or Species A new line will be added to the grid Type the number of Moles of reactant added the Number of steps for the reaction and Add reaction to solution number The reaction path is revealed when you simulate the reaction in multiple steps By default the reaction is added to the first
5. well_D epth Legend class 1 class 2 class 3 clase 4 class El A unique symbol character will be generated for each symbol group and will use the default font size of 12 and default color black Select the desired field and click OK to return to the Define Symbol or Line dialogue where you will see the new symbols which were automatically generated You now have the option of modifying these new symbols i e the shape color name size etc The new symbols are automatically assigned to the samples in your database the symbols will be assigned to the matching parameter for that sample For example if you automatically generate symbol groups based on Location AquaChem will search your database for all instances of the Location parameter and create a symbol for each unique entry for Location For numeric parameter each sample will be assigned to the symbol where the sample parameter lies between minimum and maximum value specified for this symbol Assign Station The Assign Station option allows you to assign a station to the selected sample This menu item is only available when a Sample Details window is active When you select Samples gt Assign Station from the main menu a Station List dialogue as shown here will appear with a list of the available stations in your database 2013 Schlumberger Water Services a50 AquaChem Help Stations 20 BMW 2 6 KI 9 MW 3 MW 2 2 MW 3 4 WW 14 NG 5 NZ 1
6. 2013 Schlumberger Water Services 8 Appendices 379 A note on Chemical Names To be able to see your results that are stored in HGA within AquaChem you must ensure that the Chemical Names used within HGA are recognized by AquaChem Therefore review the names of the Measured Parameters in AquaChem by opening the Demo _ Basic project and selecting File Preferences and selecting Database Parameters Under the Measured Parameters you will find the list Ensure that the names used within HGA are the same as those used for the Internal Key Form Label or Description fields within AquaChem as it will try and map the names based on these fields Limitations Xand Y coordinates When using an HGA project with projected coordinates the Xand Y coordinates in the database are stored as latitude and longitude WGS 1984 in decimal degrees When linking with AquaChem this information will be shown in the Coord Long and Coord _Lat fields within AquaChem While working in AquaChem these can be converted back to UTM and shown in the X and Y fields by using the UTM Conversion tool found under Tools Calculators menu The Xand Y fields will then NOT be dynamically linked to the HGA Xand Y fields Therefore when needing to make changes to the coordinates you must make the change in HGA and then re run the UTM conversion in AquaChem When using an HGA project with local coordinates the X and Y coordinates are stored as is in the database Therefore when lin
7. If the pre defined print templates are not satisfactory for your needs you can easily create your own customized print templates using the Template Designer option available by clicking the button beside the template selection list For a detailed description of this component please refer to the Template Designer section in chapter 3 If you select one of the pre defined print templates a list of available descriptor fields will appear and the Print Preview window will be updated to reflect the layout of the selected template Fill in the project specific plot description fields under the Page Layout options Depending on the template you may enter information for CLIENT PROJECT PROJ DATE DESCRIPTION An example of the Print Preview window with Fields is shown below D Program Files AquaChem51 Demo agc Print Options File Edit View Filter Samples Plots Reports Tools Window Help lj OB As DARIA BRBERBS S vb x 3 2 Y 31 1 Available Plots ule 12 im Q S Box and Whisker Time 1 Scatter Na Cl 2 Durov 3 aje Axis Legend Upper Left Corner Visibl JV Visible x is Y fiz Page Layout Jus Letter Portrait y ul Plots per page E Test Project my Description my Project Waterloo Project my Project No PROJEDT Viero Protect PROJET NO 1113 FR SERVILES CLIENT Cienz DATE Wey 312005 Refresh Print Close Once you have entered the descriptiv
8. NOTE lt is recommended that you first make a back up of your database file before modifying it in the MSAccess environment An AquaChem database may contain an unlimited number of samples depending on the number of parameters it uses and the amount of memory available on your PC Working with too many samples can slow some operations even though you are only working with a portion ofthe database Therefore working with several databases containing less than 5 000 samples may be more efficient than using one large database General Use the Project Location combo box to select the hemisphere for your project site Depending on the hemisphere the seasons may be reversed The seasons are counted beginning with Spring March 21 to June 20 in the Northern Hemisphere and Fall in the Southern Hemisphere To view which season returns which number consult the Calculations tab of the Database In the Interface Colors dialogue you can specify the AquaChem main program window Background color Simply click on the ES button and a standard windows Color options dialogue will load allowing you to choose another color Use the Document Root field to specify the path to the folder containing documents that are O 2013 Schlumberger Water Services 104 AquaChem Help referenced from AquaChem records Sample or station text fields may contain filenames or internet addresses For filenames you may indicate the full filename including the path or
9. SiO2 gt H H20 v Enthalpy of water vapor as a function of dissolved silica This is a polynomial function enth a 1 a 2 SiO2 a 3 SiO2 2 a 4 SiO2 3 a 5 log10 SiO2 where a 1 3 5532 2013 Schlumberger Water Services 3 AquaChem Menu Commands 1 a 2 0 146 a 3 0 0004927 a 4 0 0000012305 a 5 0 00000000049421 For more details please refer Fournier amp Potter 1972 Exceeds Solubility Returns true 1 if solubility is exceeded and the solution is includes a chemical which solution is above the specified solubility Exceeds NO Returns true 1 if natural occurrence is exceeded by one of the measured concentrations The natural occurrence range can be defined in the database screen on the range tab Season Returns the season number for the sample i e 1 Spring 2 Summer 3 Fall 4 Winter based on Northern Hemisphere seasons Spring 21 3 20 6 Summer 21 6 20 9 Fall 21 9 20 12 Winter 21 12 20 3 NOTE this is a convenient way to find and select all samples that were sampled in the same season but in different years On the southern hemisphere as defined in the preferences screen 1 Fall 2 equal Winter 3 spring 4 Summer Month Returns the month for the sample i e 1 January 2 February etc Again using this function in the find screen might be convenient to select data for calculating month based Statistics over several years Year Return
10. To express the metal criterion as dissolved fraction in the water column a conversion factor is applied to the above formulas The following formulas are used to define the conversion factor as a function of hardness CF CMC a In hardness b CF CCC c In hardness d To view a table of parameters used for calculating freshwater dissolved metals criteria that are hardness dependent please refer to the National Recommended Water Quality Criteria document by the United States Environmental Protection Agency available on line at the following website http epa gov ost criteria wactable Saving Standards To save the changes made to your hardness dependent standard click the Save button located at the bottom of the dialog Duplicating Standards You may wish to create a duplicate of an existing standard to use as a template for creating new standards To create a duplicate click the Duplicate button located at the bottom of the dialog 5 8 Rock Source Deduction The Rock Source Deduction report allows you to gain insight into the possible origin of the water sample The results are a general overview based on ion ratios found in a sample which are compared to ratios of the respective ions in reactive minerals If results do not meet expectations the result should be confirmed with more detailed study based on multiple samples aquifer mineralogy analysis modeling and with the use of plots When you select this
11. Under the General tab calculate the Bulk Density by entering grain density and porosity values or simply enter the bulk density if the value is already known Next click on the Exchange Capacity tab Aquifer Properties Conversion i xj General Exchange Capacity Weight clay minerals Weight organic matter CEC meo 1 Porewater LEC mol L bulk material Assign Calculate Close For this example the exchange places are to be estimated based on a known percentage of 10 clay and 5 organic matter Enter these percentage values in the first two text boxes Click the CEC estimated radio button Once the Calculate button is clicked the CEC in meq 100g soil will be calculated and multiplied by the mass of grains calculated on the first tab Copy the calculated value to the clipboard highlight value right click and select copy and then paste O 2013 Schlumberger Water Services 346 AquaChem Help the value into the Exchanger sites field of the Minerals tab There are two ways of entering the distribution of sites among Exchanger species Explicit requires that you distribute the sites manually among the species based on laboratory results or estimation The Implicit method allows selecting a solution equilibrates the exchanger assemblage with this solution and then reads the results back to the grid Both methods are described in more detail in the following sections Explicit If the distribution of specific
12. vi is the partial molar volume at 23 C Partial molal ionic volume coefficients are from Owen and Brinkley 1941 and for more details see Hounslow 1995 p 58 Calculated TDS Total Dissolved Solids TDS is a measure of the evaporation residue at a given temperature lt can also be thought of as the mass of all ions It is important to note that the calculated TDS is only an approximation and it is always better to have a measured value TDS is calculated as follows First the sum in mg L of Na K Mg Ca CI S0O4 is calculated Then AquaChem checks if Ca Mg SO4 gt HCO3 CO3 This is done because TDS is not simply the sum of ions but the weight of residue you would expect if you evaporate the entire sample In waters that contain an excess carbon Ca Mg S04 lt HCO3 C03 you may not add all carbon to the residue since bicarbonate will partly outgas as CO2 during evaporation Only the quantity of HCO3 which can be precipitated as calcite and dolomite is added to the estimate of the TDS SO4 is deduced from Ca Mg because gypsum is built first and the Ca that is used up by this process cannot be used any more to build calcite If Ca Mg S04 gt HCO3 C03 then all HCO3 and CO3 can be added to the TDS because there is enough Ca Mg to build calcite and dolomite Total Hardness The sum of ions that can precipitate from water as calcite or dolomite Generally the sum of Ca and Mg expressed in meq L or mg CaCO3 L or in degrees 100 mg CaCO3
13. 2013 Schlumberger Water Services 3 AquaChem Menu Commands Import Options h x Data Source File C Program Files 4quaChem1 ImportD ata xls Format Samples as Rows bs Settings FE Start importing data at row 2 Match CAS H to parameter using row f Add all imported records as new samples Check for existing samples in the database and overwrite values Preview data biw 1 32 RO sandy till of 1 od g33r 00 2 4614 14 5 e o MAT sandy till 671 93 313 00 2 4614714 5 e o MAT sandy till B71 5 44 Hos 4614145 kdir d OF kdir d amnia bill IAN E ESTRENA 07d AAA E an d lt Previous Next Close Once you have entered the necessary details in the first import options dialogue press the Next button to proceed Step 2 Match Parameters The next step in the Import data options is to Match Parameters The Match Parameters frame contains a table listing the Column numbers the Source text file headers the Units in the text file and corresponding AquaChem parameter Internal Key values as shown in the following Import Options dialogue 2013 Schlumberger Water Services 52 AquaChem Help Import Options me a Match Parameters StatianlD SamplelD m x m Y m as Elevation Gl Elevation ScreenTop ee B Sample Depth im Sample_Depth EE O O O pH ryt Eh Temp Cond al lt Previous Next gt Close There is also
14. Contents Reliability Che Tk NA OA A tado 156 TOtal DISSOIVECIC Onl PASO ia 156 LOOK UD Tables acia AAN T 156 Degradation Rate Sene eaae e a a a as 156 PIR EEOC Pas AEE da E A da 156 P riodic Ta lei 156 WY ALOR Standards mereen aerea aE E AE A AA EE E ara EE E AEEA E EE ONAE E 156 A ad ean on a A E a e ea Ce E O a 156 Browse Dat AS EEEE E E E ie EE EE 156 A A O O 156 Calculate Saturatiomilindices and A a aaa 156 Callate pHo E O reves hare 156 Calrculate Ehud A Ghee T EE 156 Alk HCO COS ea nent rr ae nN aren Re dia 156 Equilibrate with Minerals eseina aree era a A abana OEE Ea 156 PRECEDE Bd A aa 156 PHREEOG Advanced henee ea A a 156 G nerat amp PATS DINP UT eranen aa a erty ars Seer Arc tr Meee a aa a a a E E tr errr rere tye 156 9 WNndow Nena A ON A E 160 MULE MERLICAL A A e N aa aa Aa 160 DS e a a TE AE a E E E a E O ollie A E OEE 160 Cascada O tates Nees 160 Arrange o A A A A A A A ult ee eles Sie 160 10 Rep Menu gt ooo tea 160 Contents dr A Elia 160 RS A 160 ADOC rt das 160 Part 4 4 Plots 161 t o sinan A r tee anmeaeienne 161 ALADIE o An A E E dad E A T 161 PIO TUET aena a E EE aru nese E E AAA S AAA S 161 POSTION E AAA A ARES E EETA AAA AA AAA e Ee 161 A O O aA 161 Shitt FONTANA ANA AAA AAN 161 Symbols Dilo LO tii E RA IA Ida 161 STOW AS ME A A SAA A a 161 ELE E AAA AA AAA EA AA Caan bee 161 Scaled SYM SIZE TTM AAA ARANA AAA 161 OS 161 COMTENESTIME ASA AAA AAA AAA AAA AAA 161 ECM AM AA AA
15. General Solution Aquifer Preview Charge Balance ca Format Initial concentrations PHT3D al Tempo 14 8 pao po 7 15 pe pp 4 o K0 A om 02 ConmeDi4 0 0000E 00 E E A 125 mg L 5 8380 03 22 mg L 9 0584E 04 20 mg L 3 40834E 03 1 5 mg L 3 84018 05 freee 0 96 mg L mg L 1 5903E 05 mg L 1 3041E 06 Mn Mme 0 6 mg L Ma Mme Ma o oo Mea ooo o C ETE ug L Ba Bate 4 mg L z E Select Close Use the format combo box to specify the appropriate format for the generated input file You can choose from initial concentration or recharge concentration For more information on recharge concentration format see Preview Tab Aquifer tab The Aquifer tab allows you to define the mineral composition of the aquifer Note that PHT3D uses concentrations per liter of bulk aquifer material rather than per liter of porewater used by PHREEQC First define the bulk density by entering the value in the Bulk Density text field This value can be calculated based on the porosity and the density of grains Most rock forming minerals have a density of 2 6 2 75 g cc Porosity can vary more widely from a few percent up to 60 for clays Click the Lis button to access the AquaChem bulk density calculator shown below 2013 Schlumberger Water Services aaa AquaChem Help Aquifer Properties Conversion General Exchange Capacity Porosity lo E Density g cm3 37 g om 3 Bulk Density dry
16. PQL Practical Quantitation Limit the lowest level that can be reliably achieved within specified limits of precision and accuracy during routine laboratory operating conditions Source Alert Level Guidance for Solid Waste Facilities 1998 Arizona Department of Environmental Quality 8 8 Appendix E References Appelo C A J and Postma D 2005 2nd ed Geochemistry Groundwater and Pollution A A Balkeema Rotterdam 634 p Balderer W Pearson F J jr and Soreau S 1991 Sulphur and Oxygen Isotopes in Sulfate and Sulfide In F J J Pearson W Balderer H H Loosli B E Lehmann A Matter T Peters H Schmassmann amp A Gautschi Eds Applied Isotope Hydrogeology a case 2013 Schlumberger Water Services 388 AquaChem Help Study in northern Switzerland NTB 88 01 Amsterdam Oxford New York Tokyo Elsevier Balderer W Pearson F J Rauert W and Stichler W 1991 Isotopic Composition of Groundwater In F J Pearson W Balderer H H Loosli B E Lehmann A Matter T Peters H Schmassmann 4 A Gautschi Eds Applied Isotope Hydrogeology A Case Study In Northern Switzerland Studies in Envronmental Science pp 98 115 Drever J l 1982 The Geochemistry of Natural Waters Prentice Hall New Jersey Amsterdam Elsevier 437 p Fournier R O 1981 Application of Water Chemistry to Geothermal Exploration and Reservoir Engineering In L Rybach amp L J P Muffler Eds Geot
17. You will now assign symbols to the next group of samples Activate the Sample list and select the samples from the MW 3 Station samples 8 to 14 Select the third symbol 03 MW 3 Select Assign 2013 Schlumberger Water Services 2 Getting Started 29 Repeat these steps to assign symbols to the remaining samples for stations OW 2 and OW 4 Close the Assign Symbol dialogue by clicking the Close button when you are done Once you are finished each of your samples should have a corresponding symbol which relates to the location of that sample In the active list of samples there is a column heading Symbol which indicates the Symbol group that is assigned to each sample You should see Symbols 2 3 4 and 5 in your sample list as shown below AquaChem 2014 1 D Documents AquaChem sample aqc Sample List 28 Acti les 1 sel el File Edit View Filter Samples Plots Reports Tools Window Help 2 1x DEAR IxB IA FxX IA DIEEEEIS ID Stations Samples Filter Selection A ID Station Date SamplelD WATERTYPE GEOLOGY SYMBOL 0A 15 08 1992 MW 1 92 Ca Na 504 C sandy till 2 06 01 1993 MW 1 93 15 06 1994 MW 1 94 30 07 1995 MW 1 95 28 07 1996 MW 1 96 15 06 1997 MW 1 97 08 01 1998 MW 1 98 08 08 1992 MW 3 92 06 08 1993 MW 3 93 15 06 1994 MW 3 94 25 07 1995 MW 3 95 08 02 1996 MVW 3 96 06 06 1997 30 07 1998 MW 3 98 08 01 1992 06 05 1993 06 12 1994 21 07 1995 24 07 1996 06 01 1997 24 07 1998 15
18. parameter field To remove parameters from the list press the x button When the Use Selected samples only option is enabled only the samples which are selected in the active list will be used If this option is disabled then all samples in the active list will be used The Unit field beside every parameter contains a combo box listing the available concentration units for the correlation of the chemical parameters Units of mol l are often 2013 Schlumberger Water Services 5 Reports 259 more suitable for correlating than mg L because it gives you an idea as to which minerals have been dissolved Once you have specified the required options press OK and the report will be generated as shown in the figure below 5 Correlation Total Number of Samples 79 Correlation coefficient pH field pH_ field 1 0 La mal Ll marl SO4 mgl y ait Intersection pH field pH_ field 0 0 La mal CI mgl 504 mgl Slope of regression line pH_field Ca pH_field 10 32 09 Ca mal 1 0 mgl 504 mgl Number of datapoints for regression pH field La pH_ field r5 FO La mail i4 mgl S04 mal Spearman s Rank Correlation Coefficient pH_field Ca pH_field 10 0 525 mas 1 0 mar The Correlation Matrix report generates a correlation matrix for a specified number of sample parameters that are common to all samples A linear regression routine calculates the regression coefficient r and the slope and intercept of the regression li
19. 21 E g cm 3 Volume of rock per liter of 4 liter Dore water Mass of grains per liter of hr 0 8 kg porewater Enter a Porosity and Density value and then click the Calculate button to generate the Bulk Density value Click Close and enter the generated value into the Bulk Density text field in the Aquifer tab Minerals In the Phase Assembly Minerals frame enter the estimated or measured percentages for each listed mineral in the column The respective mols L of aquifer bulk material will be calculated in the last column shown below Phase Assemblage Minerals 132 L bulk material By FJ 0131 SE 04 Exchanger Sites The definition of an exchanger assemblage requires two basic inputs the amount of total available sites and the initial distribution of these sites among the active PHT3D exchanger components Because these values are not always directly measured you can use the AquaChem calculator to generate estimated values The first step of calculating an exchanger composition consists of estimating the amount of exchanger sites in the aquifer material that is in contact with 1 liter for pore water Click the ul button and the screen shown below will be shown 2013 Schlumberger Water Services Aquifer Properties Conversion Porosity 0 2 Density gtc 2 7 Volume of rock per liter of lo liter porewaler Mase of grans per liter of lo kg porewaler Assign Calculate Close
20. Database Info This options gives you some basic information about your database including the template it is based on and size As well as when is was created modified and last accessed The Compress button will compress your database Y our project database file size may become large if you have a large number of samples and are continuously deleting samples Compressing the database will compact and repair your database and may make the file size more manageable AquaChem will create a backup copy of the uncompressed database file with the file extension SAV Should you encounter problems with the new compressed file simply delete this and restore the previous file by renaming the SAV file with the extension AQC The AquaChem project database files are saved in a Microsoft Access 2000 relational database format The projects are saved with a unique file extension AQC This is done for two reasons 1 This prevents any confusion or possible corruption of the file if it were to be accidentally opened in MS Access and critical changes were made to the data structure or even to the data itself and 2 This ensures that only AquaChem projects are opened in AquaChem and that non supported files that that could potentially result in corruption or data loss are not opened However it is still possible to vew edit an AquaChem database file using MS Access Simply launch MS Access and open this database file using the File Open command
21. If the Active Samples list active selecting this option will load the following dialogue 2013 Schlumberger Water Services 3 AquaChem Menu Commands 6s Export to Shapefile Ed Filename FO E Elevation Bl 8 x Export Close Use the button to add parameters to export X and Y coordinates are selected by default and cannot be removed To create the destination file click the ES button beside Filename field The following dialogue will load O 2013 Schlumberger Water Services s AquaChem Help Export Data Save in AquaChem51 Microsoft Excel files 2ds Type in the name of the destination file that you wish to create and click Save You will be returned to the previous dialogue and the File name field will now be filled with the appropriate address Click Export to export this point theme shapefile The values for all specified parameters will be included for every point in the attribute table If a Map plot is active selecting the File Expor ESRI Shapefile option will produce a point or a polygon theme shapefile depending on the currently active symbol type Ifthe map shows a plain symbol scaled symbol or a pie plot then a point theme will be created holding all the chemistry per point in the attribute table For example for a pie plot all parameters for a plain symbol just StationlD If the map plot shows a Stiff or Radial diagram per sampling point
22. Option 7 Advanced modeling such as transport calculations inverse modeling etc 2013 Schlumberger Water Services 326 AquaChem Help Option 1 Calculate Saturation Indices and Activities AquaChem allows you to quickly calculate saturation indices and activities for the modeled parameters listed in your database the results are automatically saved back to your database provided that the fields exist in the database For example to read back the calcite saturation index calculation you need a field Sl Calcite specified in the Database Options Modeled Parameters section Option 2 Calculate pH AquaChem allows you to use PHREEQC to calculate a pH value for your sample This can be used in an instance where you do not have a pH value for your sample or you would like to compare to a theoretical pH if the sample was exactly in equilibrium with a specified carbonate mineral e g calcite or dolomite Option 3 Calculate Eh AquaChem allows you to use PHREEQC to calculate the Eh value for your sample The calculation is based on the available redox couples for the selected sample The sample must include concentrations for at least 1 redox couple e g Fe2 Fe3 Mn2 Mn3 etc Option 4 Alk gt HCO3 CO3 Aquachem allows you to calculate the concentrations of the carbonate species HCO3 CO32 as well as OH if defined as a parameter in AquaChem based on the alkalinity measurement Note that this option is only active if Meas
23. g 15 1994 M1 2 Waterloo The title of the Pie plot uses Sample Date 8 15 1992 SamplelD MW 1 92 and Location Waterloo separated by a comma The Plots tab also allows you to choose in which color the selected samples are highlighted when a symbol is clicked For example if you use red often as symbol color you may want to select a different highlight color in order to distinguish which symbols are selected and which ones are not Symbol highlight color Po El QC Metadata This option allows you to specify settings for several QC analysis options O 2013 Schlumberger Water Services 112 AquaChem Help AAA i x Aliases Calculations m Non Detects in plots amp calculations Chemicals Master Table C Ignore non detect results with graphics and calculations Database Parameters Don t ignore non detect results Example Multiply values lt by 0 5 lt 10 5 Holding Times Configuration L Parameter Groups m Duplicates PHREEQC Code for Primary Sample PR y QC Flags Standards Configure QC Flag Field QCFlag y Standards Import Thermometers Flag Description _ Rejected Estimate Estimate J Estimate Ol R Rejected v U lower than MAL CJ UJ lower than MAL Oo zi Toggle Flag xI Non Detects Data generated from chemical analysis may fall below the method detection limit MDL of the analytical procedure These measurements are generally
24. 12 Concentration ee ee ee ee es ns rs es Di A A ee a A ce dal 32 May 33 Octad Mare Jal oT Deg 5 Time Time Series Multiple Stations The Time Series plot shows the evolution of a chemical or physical parameter for a given sampling point as a function of time This plot is a standard technique for interpreting O 2013 Schlumberger Water Services 20 AquaChem Help hydrochemical and hydrogeological processes and in particular temporal trends in natural waters Time Series Multiple Stations is intended for one parameter The options dialogue for the Time Series Multiple Stations plot appears below Time Series Plot Options Parameters Ma El x Spmbols Properties Stations Time Series Sumba Label Axis h Visible i Show Line break for gaps lo days Show Bars Settings EN Preview a X Awis Flot Time asis El Title El Labels FA Lines FA ams Annotations E jf Legend El Teale El Set Default Apply OK Cancel Choose a single Parameter from the top of the dialogue box Symbols El fe Show Grid Station Properties frame Choose the station s that you want plotted Use the and x buttons to add or remove stations and the El and El buttons to change their order Use the Unit combo box to select the appropriate units The Name of the station is automatically filled in however you may manually change it Symbol frame Use the Visible check box to sho
25. Elevation Well Depth Screen Top Screen Mid Screen Bottom Gradient Station Comment Sample Depth Previous Next gt Close If necessary please refer to the Import section in Chapter 3 for more details on matching parameters during the import Select Next The next dialogue contains a list of the AquaChem parameters which were not matched up to parameters in the source file This dialogue allows you to enter constant values for these parameters optional For example if all of the imported samples belong to the same project or the same location and this information is not included in the source data file you may fill the respective fields during this step of the import To skip this step leave these fields blank O 2013 Schlumberger Water Services 22 AquaChem Help Unmapped Fields Const Value Location Coord_Lat Coord Long Well Depth Screen _Top creen_Mid Screen Bottom radient Station Comment Analysis Date Project Wi ahertupe shorty atertype Comment Reference Quality control Duplicate 10 Labcode en ol lt Previous For this example we do not need to map anything Select Next The data will being importing You will then see the following warning prompt O Do you want to create symbols for all imported new Stations E This option allows you to automatically create one symbol for each unique station in the imported source file These symbols will be created in the Statio
26. For long time intervals the method detection limit may have changed between early and recent data and more recent detection limits are Historic often lower When multiplying non detects by a factor the dataset may ND ignore become biased Chose a ratio of historic modern MDL above which you gt decide to ignore non detects For example if the value is set to 10 and the modern minimum MDL is 0 1 all non detects greater than lt 1 will be ignored The minimum number of points If this threshold is not reached the test Min Points l will not be performed The confidence for normality tests O test log Select whether you want to run the test on lognormally transformed normal data O 2013 Schlumberger Water Services 5 Reports 277 Output The output options allow you to configure how the results of the normality test are displayed in the Result tab The output options are described briefly below Choose whether or not to display rows where the data quality criteria has not been matched This is useful for tests of a large number of stations and parameters where many records do not reach the data quality criteria e g there are not enough points to too many non detects Show Analyzed Rows only Geary s test lt 50 Show hide Geary s normality test results Studentized Range test lt 1000 Shapiro Wilk W test gt 50 Show Walsh s Test gt 60 Coefficient of variation Show hide Studen
27. Once a PHREEQC I simulation is completed you must manually insert the results back into AquaChem by copy and paste or by manually typing in the values NOTE Before using PHREEQC I you must ensure that you have defined the location of the PHREEQCI exe executable This can be done in the Preferences gt PHREEQC dialogue available in the File menu If you did not install PHREEQC during your AquaChem installation you may install this using the installation files located in the PHREEQC folder of your AquaChem CD ROM The installation file is named Phreeqc 2 12 1 669 exe For more details on PHREEQC I please refer to the user s manual manual pdf which can be found in the Doc folder in your PHREEQC I installation directory Or you may access the PHREEQC On Line help from within PHREEQC I in the Help menu PHREEQC for Windows PHREEQC for Windows is a 32 bit Windows version of the geochemical model PHREEQC PHREEQC for Windows contains the full functionality of PHREEQC v 2 The input files for the program are backward compatible with the normal version of PHREEQC This means that you can use any file created with the normal version in PHREEQC for Windows However some options that are available in PHREEQC for Windows are not available in the standard version The PHREEQC for Windows is developed by Vincent E A Post PHREEQC for Windows is not included with the AquaChem installation PHREEQC for Windows is a public domain product a
28. Once you have defined the Exchange Assemblage you must select the solution with which you wish to equilibrate If you do not select a solution from the list you can save the Exchange Assemblage to equilibrate in a later simulation step e g during a transport problem Each Exchange Assemblage is identified by a unique Number and a Description so they can be easily to add a new line to the grid 2013 Schlumberger Water Services 364 AquaChem Help recognized in the Input Output files and reused in later simulations The Save Solution as field allows you to save the composition of a simulation by creating a new exchange assemblage These new elements can then be used as input data for subsequent PHREEQC simulations Each of these new elements must be identified by a unique number that is not already in use If you specify a number that is currently in use the new element will overwrite the old element 7 3 4 Gas Phase Assemblage The Gas Phase is used to equilibrate a solution with a finite volume of gas This simulation is not applicable if fixed partial pressures of the gas components are desired for this case use the Mineral Phase option instead and fix a gas with a partial pressure that has an infinite volume of gas phase An example of the Gas Phase Assemblage dialogue is shown below simulation 5 Step j Solutions Description Gas Assemblage gt Equilibrium Phases EA 1 ho L Exchange Assembla
29. Options Sample Details When a Sample Details window is active click Options from the View menu to access the Sample Details Options dialogue as shown on the right Sample Detail Options NE xi Analysis Functions Show Comment Show Protocol Show MOL Show Precision Show Outlier Show Alternative Unit Alternative Unit Format Default Parameter Group Highlight Exceedences Under the Analysis tab you can edit the settings of the Sample Details window specifically the Measured parameters tab Fields can be turned on or off by selecting Yes No from the relevant combo box You may also select the alternative units a default parameter group and enable disable guideline exceedences to activate or deactivate this option You may show or hide the following columns e Comment allows you to add a comment for each measured value e g any difficulties encountered while measuring a particular parameter e Standard select a level within the current water standard to be displayed with every measured result Protocol protocol used for sample measurement MDL method detection limit Precision precision of measurement Outlier outlier check box data considered outliers will no be shown on plots or included in O 2013 Schlumberger Water Services 138 AquaChem Help calculations e Alternative unit displays an alternate unit e g meq L when a value is expressed in mg L e Alternative unit format the conversion process
30. To make changes to multiple plots simultaneously simply select all of the samples in the list above using your mouse make the required plot changes then click Apply This is useful for normalizing the axes scales units and general formats for each of the open Radial plots The changes apply to most of the graph settings that affect the appearance of the Radial plot with the exception of the plot title If just one sample is highlighted and selected in this dialogue then the plot options changes will only be applied to this plotted sample Parameters frame The Parameters list contains the parameters that will be plotted on the Radial plot A Radial plot requires a minimum of three parameters Existing parameters can be changed by selecting the parameter and then typing in the name of the new parameter in the same field New parameters can be added to the list by clicking the button and selecting a parameter from the available list The new parameter will then be added to the bottom of the list Parameters can be removed from the list by selecting the parameter and clicking the x button The order of the parameters in the list can be modified by selecting the parameter and using the El or e buttons to move the position of the selected parameter Use the Units combo box to choose the appropriate units Axes frame Checking the Axes labels box will display the respective parameter labels at the outer ends of each axis Click the
31. footer simply leave this field blank In the lines below you will see the list of labels To create a new label Click aa button and a new Label will be created with the name new Text Enter a unique name for the label Enter the appropriate page coordinates for the label X1 Y1 refers to the page position for the bottom left corner of the label It is common to position the label to the left of the corresponding field If necessary use the preview window as a guide Select an appropriate font for the label Click once in this field and you should see a ES button appear Press this button to access the font options for this label To modify an existing Label select the item from the combo box and make the desired changes to the position text value and or font The x button can be used to remove existing Labels from the template Creating Graphics 2013 Schlumberger Water Services 3 AquaChem Menu Commands The Graphics tab in the template designer dialogue allows you to import graphics BMP GIF or JPG into the template design Template Name lus Letter Portrait z El wie You may set the position of the image on the page and specify the size as it will appear on the page Each of the default Print Templates has been designed to accommodate an imported bitmap image of your company logo or your client s logo or any image AquaChem supports common graphics files BMP GIF and JPG Please Note i
32. groundwater sample in question flows in a carbonate aquifer and is in equilibrium in respect 2013 Schlumberger Water Services 3 AquaChem Menu Commands 159 to calcite or another specified carbonate material e Calculate Eh this allows you to calculate the Eh for the selected sample based on a redox couple The Eh is calculated based on the redox speciation using the Nernst Equation Each Redox couple gives an individual Eh value which in cases of equilibrium conditions should be reasonable This menu item launches PHREEQC to search for available redox couples and to calculate ph and Eh values for each couple e Alk gt HCO3 CO3 Alkalinity is the measure of the total acid neutralizing capacity of the water Since most of the alkalinity in a natural groundwater is due to inorganic carbon species it can be used to determine bicarbonate and carbonate concentrations This utility allows to calculate the bicarbonate and carbonate concentration based on the total alkalinity and pH of a selected sample For a given alkalinity the bicarbonate carbonate ratio increases with higher pH values and decreases under low pH conditions When this option is selected the following warning message will appear AquaChem T Ex AlHACOS and CO3 values of selected samples will be overwritten by modelled results Do ou want Eo continue Yes Po Click Yes to calculate the HCO3 and CO3 modelled values for the selected sample Any existing H
33. in pure water Select Tools from the main menu then Modeling and then PHREEQC Basic from the main menu The PHREEQC Input dialogue will appear and the General tab will be active Click beside Step in the Navigator tree and you will see Solutions Select Solutions Sis Add fal l Add pure water as a solution by clicking _Adid pure Water below the active solutions frame Click Step from the Navigator tree and right click on it Select Add Forward Model and then select Add Reaction to add the First Reaction step Reactions a new item Reaction1 will now appear in the Navigator tree Under the Reaction options in the Navigator tree Select Reaction1 in the Navigator tree Phases radio button under the Reaction options frame Click un Under the Phase or Formula field double click in the first empty cell and a combo box with a El button will appear listing the available reactants Select Calcite overwrite the default value of 1 0 with 0 1 Press lt Enter gt on your keyboard This reaction will be automatically added to the input file To verify this click the Input File tab at the bottom of the dialogue To add a reaction for Halite Click LE Under the Phase or Formula field double click in the first empty cell and a combo box with a El button will appear listing the available reactants Select Halite and a default value of 1 0 will show Press lt Enter gt on your keyboard type 1 in the Mols of reaction added field l
34. 07 1992 25 05 1993 23 05 1994 06 12 1995 25 07 1996 15 05 1997 07 12 1998 a O O O O O O O O O O O O O O O O O O O O O O O O O O O Ba x AA The samples are now ready to be plotted 2 2 Creating Plots AquaChem allows you to plot your sample data numerous different plot types For this exercise you will create a simple Piper plot which distinctly shows the four different sample groups For more details on the AquaChem plots and the plot options please refer to Chapter 4 In the Sample Lists Highlight all samples in the list by selecting the first sample in the list and dragging the mouse down the list while holding the left mouse button 2013 Schlumberger Water Services so AquaChem Help 10 x b Sample List 28 Active Samples 23 selected 100 0 Stations Samples Filter Selection IE a A Pa Milea Pe S re a mhal a a st st st OO a a O y ee A a oe m a N bi h Select Plots from the main menu then select New and then Piper A Mil Mil Mia Mit A Mit vf ma Tr i a ral ra i AE 5 1994 230 0 995 22821996 14151997 EFE e i r 997 1 fo y 993 w 1571994 Py a 995 211998 s b qq Ca Na S04 Ca Na SO4 Ca Na 504 Ca Ha 504 Ca Ha SO4 Ca Ma 504 Ca Ha SO4 Ca S04 HC La HEOS3 5 1 g La 504 HCX g sandi till sandy till zandy till zandy till sandy till sandy till sa
35. 33 99 J9 6 75 00712245 oln 427 39 13 99 6 655 0 0712245 1 _ soln 4125 939 939 939 5 76 00712245 1 _ soln 4143 939 99 939 6 255 00712245 1 _ soln 4144 939 939 939 3 25 00712245 Lsolr 4147 939 dd dd PBs 000712245 ae lt Previous Next gt Close Click the button located beside the File field and select the desired PHREEQC output source file From the Format combo box select the PHREEQC Output option Select which row to start importing data from Choose to add the imported records as new samples or overwrite existing samples in the database using the appropriate radio button Click the Next button 2013 Schlumberger Water Services ss AquaChem Help Assign Station amp Map Fields The following dialog will appear on your screen Import Options 3 Ei PHREEQC Associate samples with station Simulation Station Ej Default comment Import Map fields o am state sol IE 4022 en 127 4128 4143 4144 41 2 A ts OA isa BZ PERMAN ESTE INM E sl Gibbsite 999 999 999 999 999 999 999 999 0 66 399 999 399 999 0 66 11 8002 1 5304 4 1565 0 361 4 4550 499 039 3 7114 N ARA a Gypsum 21 E laroszite 1 5015 0 9401 1 574 0 1529 1 4379 2 0979 1 5770 0 8268 4 2593 26 1311 4 1056 24 9318 4 1056 24 9318 4 2593 26 1311 3 3538 26 8083 1 964 15 1435 2 164 330776 2 5268 16 613 1 6323 31 9964 3 8224 20
36. 3689 3 1051 31 9405 777R PR AAR i Simulation 2 000 years K K E ES FS lalalala lalala XY Select All Previous Next gt Close Click the button and select the associated station from the list of stations Type a comment describing the simulation results optional Under the Import tab using the horizontal scroll bar scroll across to the far right of the preview table In the far right column labeled Select select the desired samples to include in the import You can use the combo box located below the table to make automatic selections from the table e g Select All Select Solutions only etc Click the Map Fields tab Map the PHREEQC output fields to the appropriate fields in the AquaChem database Note AquaChem will automatically map fields that have the same parameter name 2013 Schlumberger Water Services 3 AquaChem Menu Commands oss Import Map fields PHREEOC Oupull Database Field al reaction Alk Sample Depth Sb_diss ol Click the Next button Viewing Import Results The data will then be imported Once finished the results screen will appear displaying the number of samples imported shown below 2013 Schlumberger Water Services so AquaChem Help Import Options a l Result Screen Number of new Stations imported O Number of new Samples imported 1029 Number of imported Parameters 0 lt Previous Click the Close
37. 6 Tools 341 previously entered in AquaChem using standard units Another important precondition for assigning AquaChem concentrations to PHREEQC master species is that the master species are matched to AquaChem database parameters in the currently active thermodynamic database Solutions tab The Solutions tab allows converting AquaChem solutions into PHT3D importable solutions including charge balance calculations and conversions to mol L When this tab is displayed the grid below is shown lt lists all master species of the current thermodynamic database for the active VMOD project variant The active compounds are marked in the third column by the internal concentration name e conc0001 conc0002 etc Export to PHT3D import ready data Charge Balance Format Initial concentrations E e pH E o Ba om 02 Cometa aa a mg L mg L mg L mg L Fe Fez mg L mg L mg L Mn Mme mg L Moa Mme Maa o Mea Al e a ug L Ba Bate Click the Select button to open the Station List dialog Shown below 2013 Schlumberger Water Services 3az AquaChem Help Find im kae y A 2151992 Mw1 92 Ca Ha 504 siltu gravel 60141993 M W 1 53 CaNa 504 silty grayvel A Ca Ma 504 A 4 2301995 La Na 504 silty gravel A mias BONS Mw 1 96 Ca Na 504 silty gravel BMA 6 15 1997 Mw 197 Ca Na S504 silty grawel E kee 811998 Mw 1 98 Na 504 Cl F
38. 8 2 Appendix B Using HydroGeo Analyst and AquaChem Together With AquaChem 2012 1 and later you can run the program completely on a Hydro GeoAnalyst HGA SQL database This workflow begins in HGA with an HGA project In order to use the AquaChem Water Quality Analysis feature in HGA you must first have AquaChem 2012 1 or later installed on the local machine When you select Modules AquaChem or select the icon from the toolbar HGA will search for the installation however if it can not be found you will be prompted to browse tot he location of your AquaChem executable aquachem exe Then it will check the current project database to see if the Geochemistry Extension has been added if this has not been added you will be prompted to add this extension Geochemistry Extension Adding the Geochemistry Extension will allow Hydro GeoAnalyst and AguaChem to seamlessly work together This extension requires updates to the Hydro GeoAnalyst database Making a backup of your project database is recommended before starting It is always a good idea to make a backup of our database before adding this extension The Geochemistry Extension will add several tables and fields required to allow AquaChem to run on the HGA SQL database Once the Geochemistry Extension has been added to the project database AquaChem will O 2013 Schlumberger Water Services 378 AquaChem Help launch The next time you open the HGA project and select Modules A
39. AAA 352 EXC Ma NES CAPACITA AAA AAA AAA i 352 Mineral Asse mplI ga unicidad Ai A AR AAA Ai 352 SAN A A A RU E Oa 352 REACTION MEMI DE dl UNS ua A A A A A AAA A TETEE E PENSA EEEF 352 OCs A A AN E 352 Save ONO AAA A ARAS AURA AAA AAA A AAA AA 352 3 Creatine PHREEQC NDUT FiOS iia a iaa E 359 Simulation SEC DSisesissiisnses dascveceasedevecsuesacvauss ceacnseesenscdsadeucedes soovs sss ane cmsameves sWedenuse usbeanss onsupeimsawevcsadcasavecsousssesimpemseredeees 359 Add Ita PENAS A os 359 BO E A A A A O iste rec toetouae cata ace nee acuta ta ene rate uit N ie toe aee tee 359 EGUIMID FUE POSES a 360 Exchange Assemblage iii A deasend teva Ena oati dit 359 Gas Phase Assemblages icine PIS OA 364 Adding SolUtiONS cantada ed AA EEEa OELLE r ereet uae sieca dadaa TE 365 2013 Schlumberger Water Services 10 AquaChem Help 4 Part 8 on oOo U Bb W N P Using Samples fromyourAquaChemDitabDasex nd A AA AA 359 Adding Pure WAVE A 359 A ROO ge ee CO Peo ee 359 General ana RAS 359 A A ee i oe a in 359 Surface Asset e A AS Ni 369 NIDESOUUION Siri A 371 Reactions Mia O dd e 371 RUNNIN PHREEQC SIMUlA HON sue nensiacedstueuenticsuadenseseieacnensuntee 375 8 Appendices 376 Appendix A Troubleshooting and FAQ iii csi 376 Appendix B Using HydroGeo Analyst and AquaChem Togethe l csssscccsssssccssssscccccessssccccesssscescesssceeseessncers 377 Appendix C Trend Analysis TeStS oeseeeessssooeeesssososeseessco
40. AQC 0 AQC 014D OS 53 AQC 022M 535984 35 AQC 025 536085 3 31 AQC 022D 535931 5 Active peC 021S 535751 3 9 AQC 021M 535863 1 28 AQC 021D 535863 8 Samp le gt 26 4Q0C 0195 535785 6 a aac 07D 535681 9 St at i on S 22 Aac 018D 536129 3 23 AQC 0185 536163 2 7 25 AQC 019M 5357841 Windo 27 AQC 020D 536130 6 2 AQC 008M 535654 2 24 AQC 019D 535832 3 20 4QC 016S 536008 6 12 40c 0125 535806 8 6 AQC 00955 535692 AQC 009S 535789 4 AQC O09M 5357731 3 AQC 009D 535801 3 7 AQC 010D 535704 5 8 AQC 010S 535728 5 g aac 011D 536133 1 10 4QC 0113 536070 4 11 A C 0120 535835 2 EF 3D 536086 8 14 AQC 013M 536104 45 4QC 013S 536127 9 17 AQC 015D 536133 9 1 40C 002 535697 4 19 AQC 016M 535951 3 32 AQC 0235 535892 9 33 Aac 023D 535644 1 3 aac 02D 535692 8 37 AQC 026M 535745 3 38 AQC 0263 535641 6 4813444 AQC 022 4813434 AQC 025 4813400 AQC 022 4813400 AQC 021 4813429 AQC 021 4813431 AQC 021 4813166 AQC 019 4813241 AQC 017 4813141 AQC 018 4813183 AQC 018 4813108 AQC 019 4813197 AQC 020 4813279 AQC 008 4813164 AQC 019 4813394 AQC 016 4813214 AQC 012 4813373 AQC 009 4813441 AQC 009 4813397 AQC 009 4813391 AQC 009 4813193 AQC 010 4813232 AQC 010 4813058 AQC 010 4813031 AQC 011 4813233 AQC 012 4813346 AQC 013 4813307 AQC 013 4813363 AQC 013 4813275 AQC 015 4813406 AQC 002 4813420 AQC 016 4813409 AQC 023 4813326 AQC 023 4813068 AQC 026 4813135 AQC 026 4813034 AQC 026 Bedrock Bedr
41. Calculate Close When checking the Extended checkbox more options become available to convert different types of concentrations This is convenient for converting PHREEQC results expressed as mol kg into mg l To do so first enter the formula of the chemical Then copy the PHREEQC molality value into the respective field check the radio button and press the calculate button The radio button tells the system that this field has been entered manually and that all other concentration fields should be recalculated based on this value the formula weight of the chemical the density of the solution and the activity coefficient this option may also be used to convert mg L concentrations into ppm provided that the density of the solution is known Aggregate Samples The aggregate samples tool allows you to create a new sample by aggregating existing samples Parameters can be aggregated using various aggregation methods including Minimum Maximum Median Geometric Mean Quantile and Custom When this option is selected from Tools gt Calculators gt Aggregate Samples the Aggregate Samples dialog will appear on your screen O 2013 Schlumberger Water Services 306 AquaChem Help Aggregate samples l x Aggregation Options r Aggregation O Station Date mple Depth Temp pH fed DO TOC TSS Cond TDS x 7 15 4 2 21941934 2301995 2811996 211541937 21413998 2141932 fal dos 2121934 211995 24 1996
42. Default The Station symbol group includes one symbol for each unique station ID that is created in your database Each time a new station is created in your database a corresponding symbol will be created in the Station symbol group the symbol name will be identical to the Station ID To create new symbol groups click ES button beside the combo box below the Symbol Group combo box The Symbol Groups dialogue will appear as shown below O 2013 Schlumberger Water Services 3 AquaChem Menu Commands 145 Symbol Namez Default Station Geology Wi atertype Depth Click E button to create a new symbol group and then enter a name for the new symbol group Click x button to delete existing symbol groups Click OK to return to the previous dialogue The Symbol Name on Legend frame lists the available symbols their name and status for the corresponding symbol group To add or remove symbols from a symbol group Click F button to add a symbol to the group Click on the delete button x to delete the selected symbol The symbols with a check mark beside them are active as a result the samples associated with these symbols will be displayed on the open plots To remove a group of sample data points from all of the open graphs simply click on the appropriate check box to de activate the corresponding symbols The following buttons also appear in this dialogue _ Selecta To activate all symbols press the Select All button Un
43. Designer Controls The main controls and tools for the Template Designer are on the left side of the main dialogue as shown in the figure below Template Hame Copy of new template Page Setup At the top of this frame you will see a list of the available templates you can select a different template from the combo box AquaChem includes the following pre defined templates e US Letter Portrait e US Letter Landscape e A4 Portrait e A4 Landscape In the Template Designer dialogue Click button to add a new item to the template Click x button to delete the currently highlighted item 2013 Schlumberger Water Services 3 AquaChem Menu Commands Note that the buttons are common to each tab For example if you are in the Lines tab and you press the button a new border line will be added You can then proceed to enter the appropriate properties for this line in the fields below The ES button in the Template Designer dialogue will load a Template Name dialogue as shown below It displays the full list of templates currently available and will allow you to create and name new templates US Letter Portrait US Letter Landscape AJ Portrait Ad Landscape In the Template Name dialogue Click button to create a new template Click x button to remove an existing template To rename a template simply place your mouse cursor in the appropriate field then enter a new text label Once you are fi
44. Either way data is entered for one guideline at a time Adding Data Manually To manually add guideline levels simply click on the button A new field will be added to the grey grid where you can manually enter the following data Type ES specified acronym that allows to group parameters e g in chemicals C microbial M and radionuclide R parameters di E Parameter name in guideline CAS CAS registry number for simplified parameter matching Original parameter unit This may differ from AquaChem s internal unit The Unit value used in AquaChem may need to be converted Maximum value or interval for guideline Comme A comment O 2013 Schlumberger Water Services 120 AquaChem Help nt Year The year when the standard was introduced or revised Mandatory Fields Importing a Guideline Level For importing guidelines an excel file or text file must be created for every guideline level e g MCL MCL goal etc The column structure in the excel file must exactly match the column format below however all columns may be empty except the parameter and standard Upper Limit column Type Parameter CAS Unit Lower Limit Upper Limit Comment Year It is recommended that the parameter names in your file are identical to the respective parameter names the Internal Key name in the AquaChem dat
45. L 1 mmol Ca2 L 2 meq Ca2 L The Degrees equivalents are as follows 1 German Degree 17 8 mg CaCO3 1 French Degree 10 mg CaCO3 I Non Carbonate Permanent Hardness Parts of Ca and Mg in excess of HCO3 Carbonate Temporary Hardness Parts of Ca and Mg which are balanced by HCO3 and thus can precipitate as CaCO3 Residual Sodium Carbonate RSC The RSC has the following equation RSC CO3 HCO3 Ca2 Mg 2 It is similar to the SAR in that it expresses the sodium content in relation with Mg and Ca This value may appear in some water quality reports although it is not frequently used If the RSC lt 1 25 the water is considered safe If the RSC gt 2 5 the water is not appropriate for irrigation 2013 Schlumberger Water Services AquaChem Help Langelier Saturation Index LSI The Langelier index is a popular way of expressing the equilibrium state of a solution in respect to calcite Index between 0 5 and 0 5 the water is balanced Index lt 0 5 the water is Corrosive Index gt 0 5 the water is scale forming LSI pH pHs where pH is the measured pH and pHs is the pH where the water sample would be in equilibrium The pHs is estimated from temperature alkalinity hardness and total dissolved values pHs 9 3 a b c d a log TDS 1 10 b 13 12 log temp 273 15 34 55 c log Ca as CaCO3 0 4 d log Alkalinity NOTE LSI is only an approximation of the real satura
46. Only option only the samples which are representative of each site and which satisfy the search criterion are returned Below are a few examples of the Search Criterion and Search Results Date gt 01 01 1960 Returns all records sampled after January 1st 1960 Location Baden Returns all records with location Baden Location LIKE Baden Returns all records with location containing the substring Baden e g Baden Badenweiler Badentown etc Na Cl gt 1 Returns all records with excess Na with respect to Cl choose units of mmol L when using ion ratios NOTE The Find selection is context sensitive if the Samples tab is active in the main list the find will allow you to build and run a Find operation on samples if the Stations tab is active the find will be applied to stations NOTE AquaChem allows you to save simple or complex queries for easy recall in the future using the Save button Saved queries can be retrieved either within the find screen select from combo box or in the sample list by selecting it in the Filter combo box Find Exceedances A Find Exceedances query allows you to find samples with a parameter that exceeds a specified water standard When you select Find exceedances from the Type combo box the following fields will be presented O 2013 Schlumberger Water Services 3 AquaChem Menu Commands 129 A E Bues o l Type Find exceedances Search Exceedances standard Health Canada GUIDELINES FOR
47. Schlumberger Water Services 2 Getting Started 25 Select Tr button type MW 3 for the new symbol Select un button type OW 2 for the new symbol Select un button type OW 4 for the new symbol Once you are finished you should have five symbols listed for the Default symbol group as seen in the figure below Define Symbol or Line Symbols Options Station Symbol Name on Legend Ne Auto kl My NG RA RU 55 chat TA TO 29 M aaaea x Apply Color Schema e W Outline lw Fill W Line Select All Unselect All Symbol Preview A Ms 0 gt gt Next you need to define the necessary symbol properties Select Symbol 2 MW 1 from the list Select A Edit button The Default Symbols dialog will appear on your screen 2013 Schlumberger Water Services 26 AquaChem Help Simply click on the desired new symbol shape Default Symbols Symbol Connecting line aze 40 Color Fill Color Outline Width Fill style Choose a Color for the new symbol To access the color options press the l button beside the Color field and select a color from the list of available colors This will be the line color you also need to select a fill color Choose a Size for the symbol the font sizes are available from the combo box beside Size Recommended size is 12pt Select Close button once you are finished Repeat these steps for the three other new symbols that w
48. Select Sum of Anions from the combo box beside Function Select OK Double Click Cell D13 Select Function Value from the combo box beside cell Type Select Left Justify from the Alignment field Select Sum of Cations from the combo box beside Function Select OK Double Click Cell B14 Select Function Value from the combo box beside cell Type Select Left Justify from the Alignment field Select E N Electroneutrality from the combo box beside Function Select OK Notice the color of the cells in the Edit dialogue grey cells indicate that these cells contain 2013 Schlumberger Water Services 5 Reports 297 Function Calculated Values Finally you will add a Ratio to Cell B18 showing a parameter ratio of Na Cl Span next lo cells Alignment Right justify Ne f eL Unit mgl y Format jauto OF Cancel Double Click Cell B18 Select Select Ratio from the combo box beside cell Type Select Na for the first parameter Select Cl for the second right parameter Select mg l for the units Select OK Notice the color of the cells in the Edit dialogue blue cells indicate that this cell contains a Parameter Ratio Select Save in the lower right corner of the report designer dialogue to save all changes to this report Once you have designed the report click on the Preview tab to see a page preview Edit Tab Preview Tab Report Designer iff EE Report Designer O RIR xj Reports
49. Symbol Creating New Symbols and Auto Generate Symbols above Show Sample Data If this option is selected AquaChem will display a window with the data for the selected sample Simply click on a sample point from the plot and the Info data dialogue will appear Each time you click on a new sample point the new data is loaded into dialogue An example is shown below NOTE You may need to re arrange the positions of your wndows in order to see the sample data dialogue O 2013 Schlumberger Water Services 154 AquaChem Help D Program Files AquaChem50 Demo aqc s i mi im ed File Edit View Filter Samples Plots Reports Tools Window Help Boe aePiAtx IAS BREE sli E Sample List 300 INtOUW 4 95 Stations Samples z 1 E 273 600 7 100 22 100 151 300 Y SAMPLEID WATERTYPE SAMPLE_DATE STAT a 8 000 1 Mw 1 92 Ca C03504 8 15 1992 Mw 1 so 122917 590 000 2 Mw 1 93 CaNaS04 CIHCO3 6 1 1993 Mw 1 3 Mw 1 94 CaNaS04Cl 6 15 1994 MW 1 4 Mw 1 95 CaNaSO4 CHHCO3 7 30 1995 MW 1 5 MW 196 CaNaSO4 ClHCO3 7 28 1996 Mw 1 6 Mw 1 97 CaNaS04 C HCO3 6 15 1997 MW 1 Mw 1 98 8 Mw 3 92 9 Mw 3 93 10 Mw 3 94 11 Mw 3 95 12 Mw 3 96 13 Mw 3 97 14 Mw 3 98 15 OW 2 92 16 OW 2 93 17 Ow 2 94 18 Ow 2 95 19 Ow 2 96 20 OW 2 97 21 OW 2 98 22 OW 4 92 23 OW 4 93 26 OW 4 96 Na SO4 ClHCO3 Ca 504 HCO3 Ca HCO3 504 Ca 504 HCO3 Ca HCO3 504 Ca HCO3 504 Ca HCO3 504 Ca HCO3 504 Na Ca Cl SO4 NaCa Cl SO4 Na Ca ClSO4 Na Ca Cl SO4 NaC
50. When this is activated the legend will show a scale for the proportional symbol sizes Show Line Legend Show hide line legend using this check box Columns Specify the number of columns for displaying legend items Frame frame Visible Show hide box around the legend using this check box Shadow Show hide the legend shadow effect using this check box Line Dialogue AquaChem allows you to put a calculated or user defined regression line on your plot For Time Series and Box and Whisker plots horizontal lines can also be added to represent line features such as Maximum Concentration Limit 2013 Schlumberger Water Services 168 AquaChem Help Equation Line Properties l Linear Regression Selected Clad hd Calculate Statistics 0 000 Awg A To create a new line click the in the upper right corner The defined line follows the basic equation of y mx b and once a new line is created you need to specify these constants for the line There are two ways of doing so calculate a linear regression trend or enter user defined values Equation tab Linear Regression frame This frame allows you to calculate the linear regression constants based on various selections e All calculates linear regression using all available stations e Selected calculates linear regression using only selected series e Individual stations names depend on the database calculates linear regression based on one stat
51. Z DO 0 00107 a 0035393 g 0092387 0 0028185 Ra x Save Species Once the grid data has been saved in imported text files they can be imported into VMOD PHT3D O 2013 Schlumberger Water Services 350 AquaChem Help 7 1 7 Geochemical Modeling with PHREEQC Basic This chapter presents an overview of the modeling capabilities of PHREEQC and an introduction on how to create PHREEQC Input files using the basic version of PHREEQC included within the AquaChem interface Here you will find an introduction to the AquaChem Interface to PHREEQC PHREEQC Window Layout Creating PHREEQC Input Files and Running PHREEQC Simulation AquaChem uses the batch version of PHREEQC which allows to integrate this model seamlessly into AquaChem For details on the Graphical User Interfaces PHREEQC I or PHREEQC for Windows please refer to the User s Manuals included with these programs These programs are available from the USGS PHREEQC website http wwwobrr cr usgs gowprojects GWC_coupled phreeqc AquaChem Interface to PHREEQC PHREEQC is a computer program for speciation batch reaction one dimensional transport inverse geochemical calculations and much more For more than twenty years the USGS s PHREEQC has been the proven standard for aqueous geochemical modeling PHREEQC is derived from the FORTRAN program PHREEQE As the name implies the original FORTRAN code has been entirely rewritten in the C programming language and this new ver
52. a Name Width starting coordinates X1 Y1 and ending coordinates X2 Y2 The coordinates units are in cm The coordinates are measured from the origin which is the bottom left corner of the page In the Border frame you can show hide the page border using the check box as well as set the border width Template Name E MA Lines Fields Labels Graphics Margins Page Setup To create a new Line Click al button and a new Line will be created with the name new Lines Double click in the Name field and enter a unique name for the new line e g Line2 Enter a line Width 0 2 Enter the desired start and end coordinates for the new line X1 Y1 represents the starting point of the line and X2 Y2 represents the end point of the line The bottom left corner of the Preview Window serves as the origin for the Template designer To edit an existing line select the line from the list and enter the new coordinates For example if you want to start a line at a point located 1 5 cm from the bottom of the page and 1 5 cm from the left side of the page you would enter a line with X1 1 5 and Y1 1 5 cm Remember that you can always use the mouse pointer to check the page coordinates as shown on the left side of this dialogue If you want to enter line locations to coincide with margin locations enter the following items for the X or Y coordinate Enter L to have a line coordinate equal to the left margin location E
53. according to the formula used for the Sen s slope estimator The quantity Z can be compared to standard normal cumulative distribution probabilities to test the null hypothesis of no trend In the Statistics Report window the S value is displayed as S M K and the Z value is displayed as Z M K For more details on the Mann Kendall test please see the reference below Gibbons R D 1995 Statistical Methods for Groundwater Monitoring p 178 After you have selected a test to use in trend calculation select the parameter for which you wish to calculate the trend All stations will be displayed in the Data tab sorted by date in ascending order At this point you can de select any samples you do not wish to use in the analysis Simply un check the box beside the sample to remove it from calculations O 2013 Schlumberger Water Services 8 Appendices 383 Trend analysis Method Mann Kendall test x Farameter Benzene l ugr Confidence 953 z Data Plot Results Raw Data Use SamplelD Benzene Date Delta Once you are satisfied with the data selection move on to the Plot tab This tab offers a graphical LI LI LI LI LI LI LI LI LI LI Ow 4 2 Oi 2 32 MM 3 42 MM a2 Ot 4 35 iv 33 2 35 MM 3 5 Oyi 4 44 Oi 2 34 MM a4 Miwa gd OW 4 95 Oi 2 35 3 Miw 3 95 representation of the selected data 2013 Schlumberger Water Services ff 15 1952 041419392 040413992 041941332 5201993 6
54. an option to apply a multiplication Factor to the incoming data set A multiplication factor is needed if the species for the same parameter do not correspond For example if Silica is expressed in the import file as mg L Si and as mg L SiO2 in the database In order to calculate the transformation factor for the respective species you may use the Species Converter available in the Tools menu In this dialogue you are required to match up the data in the source file to the appropriate AquaChem parameter labels If there are blank fields in the AquaChem column this means that no match parameter was found in the database This may be due to the lack of this parameter in the database or that the parameter is spelled differently in the Source file If the cell stays empty the respective parameter will not be imported For example if your text file had the parameter name Conductivity you must match this up to the AquaChem parameter Internal Key name Cond Blank fields indicate that AquaChem has not found a matching parameter in the database If a matching parameter should exist but might be spelled differently than in the data source you may select it using the steps below 2013 Schlumberger Water Services 3 AquaChem Menu Commands 53 Import Options E a Match Parameters Col Source File Source Unit Aquachem Factor SamplelD StationID Location Geology sample Late EE la x m Y BjElevation mlas Elevation Ps p
55. and Source Orientation f Portrait Landscape In the lower Orientation section you can define paper orientation and page Margins for the template The page margins will correspond to the location of the page border The page dimensions inside the margins will be used to automatically locate and size the selected plots You can also access your standard Windows Printer options by pressing Printer button Once you are finished press OK to return to the previous dialogue Creating New Templates Example The following section describes the options of the Template Designer and how it can be used to build and customize your own templates The brief instructions below tell you how to create a basic printing template and how to customize this to your own preferences Click button to load the list of Templates Click button to create a new template Enter a name for the new template e g Sample Letter for these instructions Press Close Choose this template from the combo box You will then see a new blank Print Template in the preview window By default all new templates include a border and default page settings Creating Lines The first tab in the template designer dialogue is Lines This tab allows you to create the O 2013 Schlumberger Water Services 3 AquaChem Menu Commands Print Template form by drawing lines indicating the borders of the template Title Blocks Each line has
56. and you are encouraged to review them and edit them to suit you needs Especially important to review the Data worksheet of the template this is where you will see the list of parameters that the template will be expecting and that will be charted For example lets take a look at the template called Example with 2 plots 2 parameters xlsx x lal 7 Example with 2 plots 2 parameters xlsx Microsoft Excel Home Insert Page Layout Formulas Data Review View Developer QuickChecker Foxit PDF Team po Cut a gt j de Calibri 1 rA a gt yr g Wrap Text General il E HEY 33 Copy a Paste vr EY amp Ar BSB Bese An y 0 lt 0 00 Conditional Forma F Format Painter B Z7 U a i See peel aae a enie 3 OS Formatting 7 as Table Clipboard Font Alignment Number Styles El y fe Cl A B E D F G H l J K _1 Station Names Date Ca Mg cl Iso4 2 3 4 On the Data worksheet you will see this template is set to expect the following parameters Ca Mg Cl SO4 On the Time Series worksheet you will see this template is set to generate 2 plots the top plot will use Ca and Mg values while the bottom plot will use the Cl and SO4 values O 2013 Schlumberger Water Services 5 Reports 229 IE IS ufo g ur 4 u r H ha pa pa a a a ee a po ee Anciana SES 50 Schlumberger Water Services As mentioned previously you are encouraged to edit the templates to make
57. are more samples than the maximum number of points in the dataset only the 8 most recent samples will be used to calculate the alert level Specify the desired test for normality if the dataset contains less than or equal to 50 points You may choose from Studentized Range test Geary s test or the Shapiro Wilk test For more information on normality tests please refer to Tests for Normality Specify the desired test for normality if the dataset consists of more than 50 points You may choose from Studentized Range test Geary s test or the Shapiro Wilk test For more information on normality tests please refer to Tests for Normality Specify the confidence value for the specified normality test Output The output options allow you to configure how the results of the alert level calculations are displayed in the alert levels plots The output options are described briefly below Standard Choose which standard to show on the control plot Show standard Show hide water quality standard line in control plot line HOEN Show hide alert levels as lines in control plot levels Specify the desired symbol for showing alert level data points on the Symbol control plot Results Once you have specified the Stations amp Parameters and have configured the input and output Options you can run the alert level calculations To run the alert level calculations click the Run button located along the bottom of the Alert Level dialog Depending
58. be mapped to a row Previous Close Under the Match column select the appropriate destination field for each field in the source data You must specify a field for Value Date and Legend For example the date field in the source data should be matched with the Date field and the measurement field should be matched with Value field The Legend field should be assigned to a column in the source data that contains a descriptive label e g Water Level This label will be displayed on the time series plot legend Note Each time series may only have one Value field measured attribute Additional attributes must be imported as a separate time series Once the fields have been mapped select the Next gt button The Results dialog will appear displaying the number of imported records Click the Close button to complete the import process The imported time series can now be viewed in AquaChem by selecting Tools gt Lookup Tables gt Time Series from the main menu For information on showing time series data on time series plots please refer to Time Series Multiple Parameters on page 241 Page Template This import option allows you to import Report Page Templates from other AquaChem O 2013 Schlumberger Water Services 3 AquaChem Menu Commands 63s projects First specify the AquaChem project file aqc you want to import a Page Template from Then select from the list of Page Templates which layouts you wish
59. bu button and a New Database Parameter dialogue will appear New Database Parametet JE Hew Parameter Name New_Parameter OK Close Type in the name of your new parameter It is important that the name for new modeled parameter matches the names used in the PHREEQC thermodynamic database for phases minerals or species When selected from the list this will ensure that the names are matched successfully This name will be used as the Internal Key Form Label and Description for the new parameter Click OK and you will return to the Database options dialogue Proceed to fill in the required Parameter Details for this parameter NOTE Parameter names should contain numbers and letters only do not use any other characters and or spaces in the parameter names Upon returning to the Parameter list you must then enter the remaining required parameter details including the description units formula format etc All measured chemical parameters should have a formula weight specified If you do not know the molecular weight of a chemical parameter press the Calculate FMW button below the parameter details and AquaChem will read the formula from the field and insert an appropriate molecular weight according to the Periodic Table of Elements Cations and Anions must be accompanied by their Valence positive or negative charge The Format field is set to Auto by default To choose a new display format for a parameter click
60. button beside Format to set the axes ticks options 2013 Schlumberger Water Services 4 Plots 211 Filling options frame Click the button beside Title to create a title for the plot Whereas many of the options are modified in all plots when applied the title will be created unique for the active plot unless you have several plots selected Use the Grid Circles check box to show hide the circular grid of the plot Use the ES button beside Color and Pattern to set these respective features Scatter Plot X Y Scatter plots are the most simple and popular approach to interpreting hydrochemical data Scatter plot shows effects such as correlation of parameters or clustering of samples in a very intuitive manner An example of the Scatter plot and the corresponding Scatter Plot Options dialogue is shown in the figure below Scatter Plot Options ae BRE newer 8is A mAn Parameters Na al E A Unit mgl may Format Ej EN Plot Title ul Symbols E Lines E l Legend El FT Label El i Show Grid a en E E 5 a _ ao a a a Parameters X Axis and Y Axis frames Click the button beside Parameter field to select the parameter to plot on the respective axis Unless the chosen parameter is unitless the Unit field will be enabled Use this combo box to select the appropriate units for the chosen parameter Once you have defined the parameter options click on the butt
61. button edits selected sample station Jh x Delete button deletes selected sample station Paste button pastes currently copied or cut data Create button creates new sample station K Find button finds samples stations Options button loads the options for sample station list Table View options Report or Plot window Show all button shows all samples stations in the active list Omit all button hides all samples stations in the active list E Show only selected button hides all samples stations in the list that have not been selected Omit selected button hides all selected samples stations in the active list 22 Zoom out Zoom in buttons are used to change the zoom extent in the Map and other X Y plots o Identify button identifies sample data used on the selected plot s O 2013 Schlumberger Water Services 2 Getting Started 2 2 Getting Started This chapter is designed to serve as a quick start reference guide for those interested in getting started quickly using the most common features of AquaChem You will follow a sample set of instructions using the same data set that was used for the Demo database To begin this chapter has been divided into sections for your convenience feel free to read through the entire chapter or jump directly to a section of interest Creating a New Database e Importing Data e Assigning Symbols Creating Plots e Plot Options e Printing Plots e Exporting Plots a
62. comma or semicolon ensure that this character does not exist in any of the text fields in the file To load the data file simply press the button beside the File field The file format is specified beside the Format field Use the combo box as shown below to select the appropriate file format Data Source File D DOCUMENTS quaChem mportD ata sls feel Format 5 rae az R OWNS E Settings ES are ES O NRO 7 feel Samnlere ag TEE One analysed value for each Aow Station Data only ATS Wt Match CASI wis Stations G Add all impd REE GE Output Start importing Check for existing samples in the MEn and overwrite values m The source data file may have the following formats e Samples as Rows each new row represents a new sample parameters are listed in columns e Samples as Columns each new column is a new sample parameters are listed in rows 2013 Schlumberger Water Services 3 AquaChem Menu Commands 49 The only constraint of this format is that one row has to contain the StationID information for the station for which the sample was collected e One analyzed value for each Row each new row contains new measured values The minimum information that has to be provided in each row is as follows SamplelD being unique for each Sample StationID Parameter name value unit where valid units are mg l ug l ng l Typically this format will thus contain further columns with analysis meta
63. computer and you already have a D Documents AquaChem you can either delete the folder if there are no other files you need located there before installing AquaChem or after installing AquaChem you can find the updated Demo Projects and Templates within the AquaChem installation folder e g C Program Files AquaChem 2013 Schlumberger Water Services 1 Introduction to AquaChem Fore more detailed instructions on installing and licensing AquaChem please download a copy of the AquaChem Installation and Licensing Guide http trials swstechnology com software AquaChem AquaChem Installation amp Licensing Guide pdf PHREEQC I Installation The USGS s PHREEQC Interactive program is a graphical interface for preparing and running complex geochemical modeling scenarios AquaChem has a built in link to the PHREEQC Interactive program that is capable of launching this program with all selected samples already formatted as modelling input The PHREEQC must be installed separately the installation file is available on your CD ROM under the PHREEQC directory Once installed the PHREEQCI executable must be registered in the Aquachem preferences lt can then be launched from AquaChem Tools Modeling PHREEQC Advanced and the input file will automatically be initialized with the chemical composition of the samples that are highlighted in the AquaChem sample list PHREEQC for Windows Installation AquaChem also supports a link to
64. correlation lines may be useful to visually test whether data is distributed on a straight line indicating a normal distribution of the underlying data set if the y axis is set to log scale then the alignment of the data on a line indicates lognormal distribution 2013 Schlumberger Water Services EN Probability Plot pH 3 he al Aris Y Axis Probability Plot Paors pH a ae Units mB on 7 60 0nN 2 MN Format o Format El 740 A Mi Plot 720 Title Symbols l M Legend ul Show Grd 7 00 Lines El 680 1 0 0 1 Set Default Apply OK Cancel Quantile Plot The Quantile chart plots the ranked data from lowest to highest on the background of lines that denote 25 Quartile Median and 75 Quartile Quantile Plot Options E Quantile Plot Ca 2 Ouantile Plot O x TAKE Paame a Unis gt a 225 Median Q75 Format Format E 20 Plat E 5 Title E Symbols 7 Legend M Show Gnd o a 0 a a 100 Frequency 55 Set Default X Axis frame Use the ES button beside Format to set the Y axis options Y Axis frame Select the parameter to plot by clicking the ES button and choosing from the parameter list If the chosen parameter has units a Units combo box will be presented in which you can select the desired units Use the ES button beside Format to set the Xaxis options Plot frame Use the ES button beside Title Legend and Symbol
65. dialog consists of three tabs Sample Minerals and Results Each is described below Sample Sample information is shown in the top grid e station sample date sample_id etc and its corresponding parameter information is shown below in the left grid In the adjacent right grid you can enter values for Evaporate Pumprate m3 h and Duration days O 2013 Schlumberger Water Services 6 Tools 333 If the evaporation value is O the calculator will predict the mass of the precipitated minerals based on the pumping rate and duration Minerals This tab allows you to specify the minerals to equilibrate the solution with Equilibrate with Minerals xj Mineral Formula Barite Calculate Close Simply click the green button to add a new record in the minerals table Click in the mineral field highlighted in the image above and then select the desired mineral from the combobox Click the Calculate button to generated the output values These can be viewed in the Results tab Results This tab displays the output results which include the chemistry of the remaining sample as well as the amount of mineral that was precipitated or dissolved Prec Diss Equilibrate with Minerals Ed Sample Minerals Results Mineral E arite Calculate Close 2013 Schlumberger Water Services asa AquaChem Help If a pumping rate and duration was specified in the Sample tab t
66. displayed on the map using the specified symbol The Symbol Size text box allows you to specify the size of the Map Symbol when displayed in Google Earth Enter a value between 1 smallest and 10 largest Please note the map symbols can be further customized using various options provided by Google Earth itself The Show Label allows you to enable or disable station labels If this checkbox is empty by default station names will not be displayed as labels in Google Earth If this checkbox is checked a station name label will appear beside each station Preview The Preview tab provides a preview the data that will be exported to the KML file The data displayed in the Preview tab is read only 2013 Schlumberger Water Services AquaChem Help Export to KML file l Sine 4347136 00 77046 4347736 Mw 00 77046 4347736 MY 20 77046 43 47136 MY BO 7046 4347736 MY 00 77046 43 47136 My 00 77046 4347736 MY 00 76862 43 47666 Miw 2 20 76862 4347666 Miuw 2 00 76862 43 47666 W w 2 00 76862 4347566 Miuw 2 00 76862 43 4 7666 Miw 2 00 76862 43 4 7666 Miu 2 00 76862 43 47666 Miw 2 On FETT AT ARATO baal Once you have selected the desired parameters and set the appropriate options click the Export button to generate the KML file Upon exporting you will be prompted to open the file in Google Earth If you have Google Earth installed click the Yes button to open the KML file If you do not have G
67. e Show Grid Set Default Apply DK Cancel The main Plot Options dialogue contains information on the parameters series used in the plot and provides the link buttons to access various dialogues described below which are used to customize the plot Title Dialogue contains options for Plot Title font size Position and Alignment Symbols Dialogue contains options for symbols used in the plot Visibility Scaled Symbol Size options etc Legend Dialogue contains options for displaying a Plot Legend Legend Title and display features Labels Dialogue contains options for data point labeling and positioning Axis Dialogue contains options to customize the axes Line Dialogue contains options to add and customize lines on the plot Printing Plots Once you have prepared the desired plot s you are ready to print Select File from the main menu and select Print or click the Print icon in the tool bar You should then see a Print Options window as seen below O 2013 Schlumberger Water Services 2 Getting Started 33 AquaChem 2011 1 Print Options 10 File Edit view Filter Samples Plots Reports Tools Window Help l x BIETE JIIGE S ES EAL FH BRBEES v Se 4 8 Y 214 Aja 14 a 3 Available Plots TT Order by station Axis Legend l K s V Aris Lengthtem f6 fio auto Origin fem 25 8 6435 Retesh Print Close c The Print Options allow you to choose whic
68. each field there will be a corresponding label 2013 Schlumberger Water Services 3 AquaChem Menu Commands Template Name Jus Letter Portrait E Lines Fields Labels Graphics Margins my Description Xx my Description Fage Setup The Text fields are the items which will show up when you load the template into the print preview window They will be blank and prompt you to enter the specific details To create a new Field Click button and a new Field will be created with the name new Field Enter a unique name for the field Enter the appropriate page coordinates for the field the position refers to the page coordinate location for the bottom left corner of the field Remember to leave room for the Label which will typically be placed to the LEFT of the field Select an appropriate font for the field Click once in this field and you should see a ES button will appear Press this button to access the font options for this field To modify an existing field select this item from the combo box and make the desired changes to the position text value and or font The x button can be used to remove existing fields from the template The next step is to create a Label for the Text Field As mentioned above the Label is commonly positioned immediately to the left of the Field using the same Y coordinates Therefore take note of the Y coordinates for the field s you just created so they can b
69. ee eter A Reenter Tae E a oe ee ore er ne a Reet en eee eae er 179 DEDEPORTE A ON 179 XAX sand Y AXIS AMOS AA E E N wale merck puerta ENA 179 PIO AMA ds odos dan dle e Mane 179 Detection O E EEE ES 179 ARISTA ME erer a A E A E a I 179 ParamMeters AMAS AA 179 A O OE OR EE O 179 D r v Plot an ao cates seu IR san E A ESAE E asses EEE A E A dues use E E EEE taaan teo 179 Cationsand ANIONS Tra MOS A AA engin tee abies E EENE 179 PLOMO RA E E O ee or ere 179 RIENEPIOtIra ME nren e E init 179 BOLOM PIO ea A AE T E E E E E earns ere 179 Geothermometer Plot sanas SEA ATRAE A A 179 O OS 179 PUGS a e cotos iaa aaa 179 Thermometer ISten nue tec ue A oa nee ict utr oes oh Vacs E vies va aids east cate cee ty eens 179 Giggenbach E AAA cates A a sain couse yin Gs wan 0d vo sis aa wae aaa Eaa A Ub Maen seas Pou ET TEENE ESE 179 Giggenbach Thangle aMSN awe otic na onthe ae tates wnat 179 PGC Md it nny 179 Histogram aaa AA AA A O 179 AAA MO ado 179 VSI S AM es ie ests wheres sets wo rae ates E ee obec paar ni oan pee ee 179 POMO addict 179 A O NP LOG A 179 REUS AIG YANES fra Me AAA AA 179 A e A 179 Map Plot a A N O NAS CARA AENA 179 ASL O RA 179 SM DO Sta Dita o 179 Pie Chatta DA SiO 179 Radial Diagtra Mita Dn ire 179 O 2013 Schlumberger Water Services Stiff Diagram Di AA AS ed one tana teed 179 Meteoric Wate Line MWL POE acid AAA AAA ARAN 179 X AXxis and TS fra Me A a E a 179 POE Meda a E E A SO 179 PIEPIOE Car OS AAA AAA AAA AAA AA
70. estimated initial concentration half life and the regression coefficient are displayed You can edit the concentration time pairs at any time by double clicking in the cell that contains the value you wish to edit To remove the concentration time pair highlight any cell in that pair and click the x button Find Missing Major lon If information for one of the major anions or cations Na Ca Mg Cl HCO3 S04 is missing from a sample you can use this tool to estimate the concentration of the missing major ion The concentration of the missing ion is calculated using the assumption that the total concentration of cations in meg l is equal to the sum of anions The entire difference of charges is assigned to the missing parameter NOTE This tool is only available when you have a Sample Details window open and active Open a sample and select Tools gt Calculators gt Find Missing Major lon gt Na for the example shown below Na 49 16 mg l Do you want bo copy this value to the database After you have selected the desired missing parameter AquaChem will calculate the missing value and display a confirmation message as shown on the right Click Yes to accept the calculated value or click No to reject the calculated value 2013 Schlumberger Water Services 304 AquaChem Help This tool does not work if more than one of the major cations or anions is missing in the analysis In order to calculate the missin
71. exchange places Cax2 NaX KX etc is known enter the percent values manually in the grid below for each exchanger Exchanger Exchanger sites 1 8200 mol L bulk material al f Explicit Implic Exchanger PHT3D ibls L bulk material OO echanger i in equilibrium with sample Conc 4 448 002 Cax2 Conch 7 554e 001 Cas2 Cone 51 Conci 16 1 304e 001 S2 Conc 0 16778004 Y Implicit Alternatively you may assume that the exchanger is in equilibrium with a solution Typically for exchange reaction simulations the aquifer including its exchangers is in equilibrium with an initial solution This system is then flushed with a solution of a different composition e g saltwater if the initial solution was freshwater or vice versa The first solution can be used to calculate the distribution of individual exchange species CaxX2 NaX KX etc Select the Implicit option then press the ES button and select the required sample from the Station List dialog shown below O 2013 Schlumberger Water Services Find h kae y A 04151332 611935 6715 1994 223041 935 74201376 6715 1997 04141335 04041932 6701993 6715 1994 24201990 04241336 676 1997 23041 990 Once selected click the Assign button This will automatically generate a PHREEQC simulation equilibrating an exchanger having the specified number of exchange places with this solution The calculated exchange species are th
72. files for use with PHT3D in Visual MODFLOW versions 4 2 or higher For more information on this option please refer to Generate PHT3D Input O 2013 Schlumberger Water Services 160 AquaChem Help 3 9 Window Menu Using this menu you can arrange the windows in AquaChem master window Below the Arrange Icons option there is a list of all open windows so you can easily navigate between them without shrinking them to arrange on a common screen Tile Vertical Arranges open windows one above the other Tile Horizontal Arranges open windows side by side Cascade Cascades open windows Arrange Icons Organizes icons of minimized windows along the bottom of the parent window 3 10 Help Menu Contents Displays the AquaChem On line Help Index Displays the Help index About Displays the AquaChem version number and information on how to contact Schlumberger Water Services You can also find the AquaChem help online http www swstechnology com help aquachem This online version of the Help can be updated more regularly than the help within the program itself so check it out for the latest updates to the documentation O 2013 Schlumberger Water Services 4 Plots 161 4 4 Plots When you select Plots from the main menu and then New a sub menu will appear with a list of all the available plot types Box and Whisker Grouped Box and Whisker Multiple Parameters Box and Whisker Multiple Stations Box and Wh
73. formats Title Defines the title of the corresponding axis If a title field is left empty a default title equal to the internal name of the parameter will be selected by AquaChem If you want to omit one or both axes titles type a space in the text field s Use the Al button to change the font Log Scale Some plots allow you to show the plot data using a log scale for either the X or Y axis or both This allows you to normalize the data set if there is a significant range in the data Labels dialogue Use this dialogue to set up the label display properties This dialog is only available once the plot is created All changes made to the labels are automatically updated in the plot 2013 Schlumberger Water Services 4 Plots 171 E x A a STATIONID a i ELEn L es r ID 5AMPLEID WATERTYPE SAMPLE_DATE 1 Mw 192 Ca Co3so4 2 15 1992 Mw 2MW193 CaNaSO4 CHHCO3 6 1 1993 MW 3 Mw 1 94 CaNaSO4 Cl 6 15 1994 Mw 4 Mw 1 95 CaNaSO4 CHHCO3 7 30 1995 Mw 5 Mw 1 96 CaNaSO4 CLHCO3 7 28 1996 Mw 1 m H Parameter i Assign parameter result to all samples Assign parameter result to selected samples only none Edit Label eo Position El E Visible Connecting line to Symbol Fort A El Close In the grid at the top of the dialogue select the samples for which you want to display a label Click and drag the mouse pointer to select the stations in a continuous list or hold d
74. g Mol Valence Unit Format NOTE It is not necessary to have values entered for each field for each parameter However for reports and plots it is recommended that you enter as much information as possible The following is a brief summary of each of these Parameter Details Internal Key this is the internal name defined when the parameter is first created once a parameter has been created the internal key cannot be changed Form Label Display label assigned to the parameter so that it can be distinguished in the O 2013 Schlumberger Water Services 8 AquaChem Help Sample Station Details window and other AquaChem windows and dialogues Description Brief description of the parameter This information is entered only in this location and is designed to provide the user with a quick reference This field may remain blank if desired Length set the character length of the field Formula Chemical formula for the parameter List of Values allows you to create a unique pick list for this parameter To edit the list of values click the button in the List of Values field When editing the respective parameter in the sample or station window only the predefined values can be selected from a combo box Formula Weight Formula weight for the measured parameter For many measured parameters there is an option to calculate the formula weight select a measured parameter then you will see a Calculate FMW button appeari
75. groundwater movement and the rate of contaminant movement Rf is a required input for transport modules 2013 Schlumberger Water Services 316 AquaChem Help Retardation Factor 1 p 0 K Where o dry bulk mass density of the soil gm cc Porosity Kg distribution coefficient for the solute with the soil ml g C Concentation of solute C Concentration of solute on solid Retardation Cale Iculator Lalculation Options Parameter Value Grain density g cm 3 27 Bulk density g cm 3 i 216 Porosity J U2 Organic fraction 0 01 Log Kow octonol water partitioning coefficient 213 Koc from log koc a log kow b Log Koc organic carbon water partitioning coefficient Kd distribution coethicient mL A retardation coefficient Calculate Close 6 2 QA QC Reliability Check This Reliability Check report helps you confirm the validity of the measured sample data When you select this report the following Reliability Check window will appear 2013 Schlumberger Water Services Sample Summary uj 14 gt in a S Sample Summary Report 6 Tools 317 Sample ID Mn 1 93 sample Date 617993 station ll Location Geolocy silty grawel Wf at arty pe Ca Ma S04 ChHCO 3 Temperature C 15 5 pH conducti ity 1170 usim Sum of Anions Sum af Cations Balance 12390578 megiL 55 05045 meq 62 01 730 Total dissolved solids 1703 231 maL Total hardness O
76. is useful for normalizing the axes scales units and general formats in each of the open Stiff plots Parameters frame The Cations and Anions lists contain the parameters that will be plotted on the Stiff plot Existing parameters can be changed by selecting the parameter and then typing in the name of the new parameter in the same field New parameters can be added to the list by clicking the button and selecting a parameter from the list of available parameters The new parameter will then be added to the bottom of the list Parameters can be removed from the list by selecting the parameter and clicking the x button The order of the parameters in the list can be modified by selecting the parameter and using the El or El buttons to change the position of the selected parameter NOTE The Stiff plot requires an equal number of cations and anions i e typically three cations and three anions Axis frame Set the Maximum concentration for the x axis in meq lI Set the number of Ticks for the x axis Use the Axes Labels and Show XAxis check boxes to show hide the respective features 2013 Schlumberger Water Services 216 AquaChem Help The font for the tick and axis labels can be changed by clicking the Al button Plot frame Use the ES button beside Title and Legend to customize their settings Fill Style frame Access the fill Pattern and the Color options by clicking the ES button Ternary Plot Ternary plot is
77. list Likewise when you remove all samples assigned to a given station this station will be temporarily removed from the active list To restore all samples or stations press the Show all button in the active samples list dialogue or select Filter from the main menu and then Show all option Q 7 In the print options window part of the plot is cut off by the print template O 2013 Schlumberger Water Services 8 Appendices 377 A Be sure to select the print template first then load the plot on top of the template This will ensure the page margins are set correctly and will not cut off sections of the plot Q 8 After enter a value for a measured parameter the 0 after the decimal place is cut off for example 7 20 in entered however AquaChem displays this as 7 2 A This can be corrected by modifying the parameter format Go to File gt Preferences gt Database Parameters Select the appropriate measured parameter and modify the format Disable the Auto option and increase the number of decimal places to the desired value Q 9 Is it possible to create two unique Piper plots showing two different sample groups A AquaChem will not allow for multiple Piper plot windows showing two distinct sample groups at the same time Since plots are created from information based on the active samples list any changes that are made in the active list will immediately impact any open plot windows The plots must be created individually
78. mal Cacos Alkalinity 0 mal CacOs Major ion composition mol mimalsl med Na aja 2 957037 2 967637 K 1 4 3 580718E 02 3 5807718E 02 Ca 1000 24 95135 49 90269 hwl c 26 1 069739 2 139477 El 171 3 412998 3 412998 504 325 3 385417 6 770833 1 612903E 1 612903E MO 3 0 1 03 03 HCO3 158 6 2 59927 2 59927 Ratios sample standard Seawater mgl mrali mgl mrmall Caldo 39 46154 23 9247 0 319 0 194 casag 3 076923 370244 0 152 0 364 Mal Cl 0 561 9835 0 8666391 0 556 0 858 CBr 287 648 a aj Ol This report provides a number of checks which can lend insight as to the reliability of the water sample analysis If the analysis value passes the test then a Pass will be displayed in the Result column if not then a Fail will be displayed Each analysis is explained in the table below Available Tests in the Reliability Check Report Test Comments Value The solution must be electrically neutral or within Y sum of cations sum of anions a Entered calculated lt 5 Calculated TDS sum ions mg L SiO2 Entered 100 must be similar to measured dry residue Balance C A C A 100 lt 5 TDS Entered TDS1800 erect ie wal ae iia ara calculated Entered 100 A eas een ae A measured dry residue at 180 si 0 55 lt x lt _ There is a linear relationship between TDS and mo E eme E AUCA 0 75 conductivity within a range of 0 55 to 0 75 N There is a linear relationship between Conductivity Sum ME nA 2 conduct
79. may specify the color in which the symbol is highlighted on the plot in the Plots option under File gt Preferences described in chapter 3 There are three options available for selecting and identifying points on a plot None Selected Plot and All Plots The default mode to identify points is on All Plots this means that all data points on all plots are linked to the database These three options are described below e None If this option is selected then no symbols will be highlighted on the plot when the samples are selected The data points on the graphs are not linked to the database which means that samples are not identified When you have several open graphs and a large database with many samples it may be convenient to have no link between the graphs and the database in order to increase the speed of the various AquaChem operations e Selected Plot Only the data points in the active graph are linked to the database The chosen point is activated highlighted and selected in the sample list This mode is useful O 2013 Schlumberger Water Services 4 Plots 175 if you are working with a large data set and want to focus on just one graph e All plots The sampling point of the corresponding sample is activated on all plot wndows and on the sample list If you are working with several graphs you can identify a sample in all plots as well as in the sample list by clicking near a point in any of the plots or by clicking on a samp
80. modeling utility and provides direct links to the graphical user interfaces for PHREEQC I and PHREEQC for Windows AquaChem follows most standard Windows interface conventions Each window can be minimized to the bottom of the Parent window and re opened as needed Likewise window sizes can be adjusted by dragging and releasing the corners of the window frame Windows can be arranged as shown below for example on the Parent window using the Windows gt Tile Horizontal or Tile Vertical command which are available from the main menu C Program Files AquaChem511Demo agc TA J Ioj x Fie Edit View Filter Stations Plots Reports Tools Window Help e amp LER etx AIEEE i Station Details Station MW 1 Stations Samples Parameter Unit Value Station IB Station Name Location Filter Selection silty grawel 1 Mw 1 92 Ca C03 504 8 15 1992 Miw 1 i m 535250 2 2 Miw 1 93 Ca Na SO4 Cl HCO3 6 1 1993 MWw 1 i m 4814315 3 Miw 1 94 Ca Na 504 Cl 6 15 1994 Mi 1 i m as Ca Na sin ch nes ELA 395 Mw 1 Ca Na 504 CIHCOS 6 15 1997 MW 7 MWw 1 98 Na SO4 Cl HCO3 8 1 1998 Mi 1 8 Mw 3 92 Ca SO4 HCO3 8 8 1992 Miw 3 9 MWw 3 93 Ca HCO3 504 6 8 1993 Miw 3 10 MWw 3 94 Ca 504 HCO3 6 15 1994 Mi 3 11 MWw 3 95 Ca HCO3 504 7 25 1995 Miw 3 Sample Station 12 MWw 3 96 Ca HCO3 504 8 2 1996 Mi 3 13 Mw 3 97 Ca HCO3 504 6 6 1997 Miy 3 14 Miw 3 98 Ca HCO3 504 7 30 1998 Mw 3 Station ID Mia 1 15 OW 2 92 Na Cl 8 1 1992
81. not explored in this exercise For more information please refer to Template Designer section in Chapter 3 Next if you have added a legend to your plot you can add this legend to the printed page and position it on the page Select the Legend tab below the list of Available Plots and beside the Axis tab Select Visible click once in the check box to activate the legend for the Piper Plot The Piper plot legend will appear in the upper left corner of the page To move the legend Select X Axis field and enter a value of 15 Select Y Axis field and enter a value of 25 Asis Legend Upper Left Corner A i 5 Y 25 e Visible If you have loaded the plot successfully your display should be similar to the one shown below O 2013 Schlumberger Water Services as AquaChem Help Print Options 0 5 Y 29 0 dd tt ofl a 1 3 Available Plots Order by station EJE Asis Legend Upper Left Corner w Visible sd a h 5 Jus Letter Portrait El Plots per page j Ca HOO DESCRIPTION Ppa plol o ramps adleckd tom 1562 Kee SE hume ar PRET Sampe Prdec PEOJESTMO DE Inka WATER SFEREN CLIT Geri rene DATE Daama Refresh Print Close Select the Print button in the lower left corner to send the plot to a printer Select Close button to close the print options window and return to the AquaChem active samples list Exporting Plots as Graphics File Upon returning t
82. numbers only The filename and directory path should NOT contain spaces accents or other special characters AquaChem will then automatically create a blank database file with AQC extension using the associated database template file containing the data structure for each record in the database An example is shown below b Sample List 0 Active Samples ae ioj xj Stations Samples Filter Selection ID SAMPLEID WATERTYPE SAMPLE_DATE STATIONID SYMBOL R If you use the Template Basic TPL file then your data structure may contain some O 2013 Schlumberger Water Services 4s AquaChem Help parameters which do not apply to your data set while others which you might need may be missing Use the File Preferences Database Parameters options to modify the available parameters in the template These options are explained later in this chapter Open The Open command opens an existing AquaChem database When you select this command the following dialogue should appear Open Database Docs WOStandards Demo aqe pht3d agc You may open an AQC file from AquaChem v 4 0 or later AquaChem no longer supports direct opening of projects from version 3 7 or earlier To retrieve data from such a project it has to be exported to a text MS Access or MS Excel file and then imported into a new AquaChem database NOTE You may open a database which resides on a network computer However only one
83. o o Min Points o Studentized Range test Studentized Range test 50 Configure the symbol used in the time series diagram Save Delete Duplicate New Plot Run Close Input The input options allow you to configure various input parameters for the normality tests Each option is described briefly below Title Title of outlier test configuration Description A description of the outlier test configuration ND Method The method for handling non detect values O 2013 Schlumberger Water Services ND Factor Max ND Historic ND ignore Min Points Confidence Test for Normality lt 50 points Test for Normality gt 50 points Confidence Normality test 5 Reports 273 The factor by which all non detect concentrations are multiplied or constant value that is assigned to all non detect concentrations The maximum percent of non detects allowed in the dataset If this threshold is exceeded no test will be performed For long time intervals the detection limit method may have changed between early and recent data more recent detection limits are often lower When multiplying non detects by a factor the data may become biased Chose a ratio of historic modern MDL above which you decide to ignore non detects For example if the value is set to 10 and the modern minimum MDL is 0 1 all non detects greater than lt 1 will be ignored The minimum number of
84. of each normality tests are shown Dixon test Discordance test Rosner test Walsh test A description of thee tests together with directives for the calculations can be found in the USE PA report QA G 9 Guidance for Data Quality Assessment acl Displays a time series plot for the selected parameter and station Displays a summary of each station in the database that has an analyzed parameter value including the Min Max Count date of the First Sample and date o f the Last sample Displays a list of stations that contain data for the selected parameter and associated information including the Min Max Count date of the First Sample and date o f the Last sample Parameter Summary Options The options tab allows you to configure the various input and output options for the outlier test Once you have specified the desired options you can save the configuration by selecting the Save button from the row of buttons along the bottom of the dialog Outlier Test Stations amp Parameters Options Results Input Output New Configuration Show Analyzed rows only Before you run the actual trend analysis with Show Percentile Lines potentially hundres of stations and Percentile parameters you should first explore the Show Dixon s Test 3 25 ND MDL Factor Show Discordance Test lt 50 0 5 Show Rosner s Test gt 25 Show Walsh s Test gt 60 Description ND Method ND Factor O OOOO
85. of the database and import parameters The next line in the Import Options dialogue is Settings This option allows you to use previously defined import settings This is useful for importing datasets with similar formats If you do not want to use import settings then leave the settings field blank lf you want to use previous import settings press the o button to load a list of import configurations Open Import Configuration sample as column sample ae column ample as row A _ aK de Select a configuration from the list then click OK If you do not have saved import settings available then click Close The next step in the Import Options dialogue is to specify the row at which to start importing This option allows you to exclude the first row s if it contains header and or unit data 2013 Schlumberger Water Services so AquaChem Help AquaChem also provides you the option to identify and match CAS Registry numbers Chemical Abstract Services If this option is enabled AquaChem will use the CAS Registry number rather than the parameter name to match parameters from the import file to the database In order to use this feature specify the row or column of the import file that contains the CAS registry number using the up down arrows Also the registry number must be specified in the AquaChem database parameters This feature is useful if the import file contains many organic contaminants whic
86. on how many parameters and stations are included in the test this may take a 2013 Schlumberger Water Services 282 AquaChem Help few minutes to complete The results will display in the Results tab The first rows of the results table display a summary of the input options used for the alert level calculations These options are defined under the Options tab The rows below contain the details of the alert level calculations In the first section it contains the station and parameter as well as the checks for data completeness and normality Following this section are the mean standard dewation and calculated alert levels If you would like to check the calculations in more detail double click the respective row and you will be deferred to the Station amp Parameter tab where the station and parameter are automatically selected for you Here you can select Alert Level Values from the Show combo box to view the specifics of the alert level calculation Plotting Alert Levels Once the alert levels have been calculated you can display the upper and lower alert level limit with the corresponding background dataset on a time series plot Plots can be generated from the Result tab Under the Plot column in the Results tab select the desired rows to be plotted see image below LTT Pelee Stations amp Parameters Options Results Settings Method End date baseline Min Points Max Points Max NDZ allowed Correctio
87. once in the Format field and then press the ES button and you will see the following dialogue Decimals Scientific Auto 1000 The Format options allow you to specify the number of Decimal places for measured parameters and specify if the value will be in Scientific or whole number format If Auto is selected then AquaChem will determine the optimal number of decimal places for that O 2013 Schlumberger Water Services 102 AquaChem Help parameter This may result in a hiding of a O after a decimal place for example 7 10 may be displayed as 7 1 To correct this disable the Auto option and increase the number of decimals to the desired amount Once you are finished press OK to accept changes or Close to return to the previous dialogue Deleting Parameters To remove a parameter from your database simply select one or several parameters from the parameters list on the left side of the dialogue and click the x button Exporting Parameters On various occasions it will be useful to save all parameters and respective settings to a file for documentation or review purpose This may be accomplished by pressing the Export button below the parameter details grid The information may be saved to in text or Excel format Update Parameters The central Aquachem mdb database holds a master table including hundreds of organic and inorganic chemicals This is the list you may choose from when adding new parameters to the databa
88. parameter value Ratio e Numerator Use the combo box to select the parameter to serve as the numerator of the ratio e Denominator Use the combo box to select the parameter to serve as the denominator of the ratio e Units Use the combo box to select the units for the parameters used as the numerator and the denominator The ratio may change depending on the chosen units e g the ratio of the parameter values in g l will be different from the ratio of the parameter values in mol l e Format Use the combo box to select the numeric format for the ratio Function Value e Function Use the combo box to select a function the result of which will be displayed in the cell The functions are defined in the Calculations tab of the Database e Unit Use the combo box to select the unit for the parameters used in the function The result of the calculations may be different depending on the units used e Format Use the combo box to select the format for the result value Range Name Parameter The combo box lists the parameters that have the range s defined The cell will display the name of the range that contains the value of the specified parameter for the current sample e g Natural aquifer range Thermometer Thermometer Use the combo box to select the thermometer function The thermometer calculations are defined in the thermometers tab of the Database Now lets continue to Design a New Report You will now enter a Repo
89. parameters calculated for each step Once the PHREEQC input files have been prepared the simulation can be launched directly from AquaChem When the PHREEQC simulation is completed you can copy the results from the spreadsheet view and paste these into the Sample Details window for each individual sample This will allow you to do further processing and analysis such as plotting reporting and querying NOTE Before using PHREEQC you must ensure that you have defined the location of the PHREEQC exe executable and PHREEQC dat files This can be done in the PHREEQC Preferences dialogue available in the File menu For more details on designing a PHREEQC input file please refer to Chapter 7 Geochemical Modeling with PHREEQC Basic PHREEQC Advanced This option allows you to run advanced PHREEQC simulations using either PHREEQC Interactive or PHREEQC for Windows The PHREEQC version that is loaded will be dependent upon the exe file which is specifed in the Preferences dialogue as shown below AA General Plots PHREEGC Censored Data Files and Folders Thermodynamic databaze Ic Program Files 4quaChemSlAPHREECIC dat El PHREEDC Executable Ic Program Files 4Aqualhemil PHREEQC exe Executable for USGS Graphical User Interface PHREEQCI or PHREEQC for Windows D Program Hles US Gs5 Phreegc Interactive 2125 phreegci exe In the third line you will see a field where you can specify the location of the
90. points required to run the outlier test If this threshold is not reached no test will be performed Confidence for all outlier tests Parametric outlier test requires that the underlying data is normally distributed For each dataset a normality test is run and parametric tests are only run if the data is normally distributed Chose the desired test for normality when the number of points is less than or equal to 50 Parametric outlier test requires that the underlying data is normally distributed For each dataset a normality test is run and parametric tests are only run if the data is normally distributed Chose the desired test for normality when the number of points is greater than 50 The confidence limit for the normality test Output The output options allow you to configure how the results of the outlier tests are displayed in the Result tab The output options are described briefly below Show Analyzed Rows only Show Percentile Lines Percentile Show Dixon s Test 3 25 Show Discordance Test lt 50 Show Rosner s Test gt 60 Show Walsh s Test gt 60 2013 Schlumberger Water Services Choose whether or not to display rows where the data quality criteria have been matched This is useful for tests of a large number of stations and parameters where many records do not reach the data quality criteria e g there are not enough points or too many non detects Shows hides control lines on time s
91. reduced to some degree Sample contains a redox conflict e g if hydrogen sulfide X redox conflict strongly reduced and oxygen highly oxidized are found in the same sample The Redox Category water type is determined by the following algorithm The water type is displayed in the Sample Details window as a distinct parameter NOTE The Water Type parameter cannot be edited it is read only Also when changing the type of water type expression or when changing the threshold value for major ions you must recalculate the water type expressions for all samples using the Tools gt Calculators gt Calculate Facies menu item Functions The Functions frame lists all of the internal calculations performed by AquaChem with reference information for each calculation provided in the fields below All of the active functions as indicated by a checkmark will be available as database parameters which can be included in statistical comparisons and for plotting data In this dialogue you may select which calculations should appear in the function lists For example if you never use the enthalpy calculation you may deactivate it here In addition you may define the default units for some of the functions The calculated values are displayed in the Sample Details window under the Calculated tab 2013 Schlumberger Water Services s AquaChem Help Sample Details Sample OW 2 93 Sample Station OWw 2 93 6 5 1
92. report the following Rock Source Deduction window will appear O 2013 Schlumberger Water Services zas AquaChem Help 2 Rock Source Deduction MW 1 92 a Sample Designation MY 168 7 57992 E Parameter 5102 mmol L HCO3 Si02 if a a a SOAN a K CI MNa E C1 Na E Cl Ca Na Na C1 Attention Y alue gt 05 10 gt 5 and lt 10 lt E z gt and lt 2 bA gt O2 and lt 0 8 02or gt 0 8 0 5 0 5 40 5 TDS lt 0 5 TOS 0 5 TOS 500 500 and 50 50 Conclusion Volcanic Glass or hydro thermal water possible Carbonate weathering Ambiguous Silicate Weathering Cation exchange Albite weathering Ferromagnesian Minerals Plagioklaze weathering possible Plagioklase weathering unlikely Sodium source other than halite albite jon exchange Halite solution Reverse Softening seawater Analysis Error Rainwater bi Print Save Refresh Close The following table provides a summary of the criterion for the Rock Source Deduction Report Parameter SiO2 mmol HCO3 SiO2 SiO2 Na K Cl Na K Cl Na K Cl Ca Na Na Cl Attention Value gt 0 5 gt 10 gt 5 and lt 10 lt 5 lt 1 gt 1 and lt 2 gt 2 0 2 0 8 lt 0 2 or gt 0 8 gt 0 5 0 5 lt 0 5 TDS gt 500 lt 0 5 TDS lt 500 and gt 50 lt 0 5 TDS lt 50 Conclusion Comments Volcanic glass or hydrothermal The solubility of quartz wate
93. sandy qrave 21 O 5 23 1994 Ow 4 94 CaSO4 sandy grave 21 a 6 12 1995 OW 4 95 Ca SO4 sandy grave 21 Y 7 25 1996 OW 4 96 Ca SO4 sandy grave 21 a A2151997 Mw 4 97 Ma SNd sandu nrave 21 TI The first column in these windows will always contain an ID value each sample and station in your database will have a unique database ID value This allows AquaChem to manage the data and perform internal calculations NOTE The internal database ID value cannot be edited nor can this column be removed from the active list This ID value is automatically created when you create a new sample or station In addition to the ID column there will be columns containing sample or station description parameters These columns can be modified and the sorting options can be modified as well For more details on sorting the active list please see the View gt Options Active List section in Chapter 3 The bottom of the Active Sample Stations window contains the following three buttons Al The Sort button will load the sort options for the active list This will allow you to change which parameters appear in the active list and their order The New button will create a new sample or station depending on which mode is active i e The Delete button will delete the selected sample or station In order to edit the data for a specific sample or station you need to open the Sample Details or Station Details window These windows are explained in
94. sandy till 08 01 1998 MW 1 98 Ca Na SO41 sandy till 08 08 1992 MW 3 92 Ca SO4 HCC glacial outw 06 08 1993 MW 3 93 15 06 1994 MW 3 94 Ca SO4 HCC glacial outw 25 07 1995 08 02 1996 MW 3 96 06 06 1997 MW 3 97 30 07 1998 MW 3 98 08 01 1992 06 05 1993 06 12 1994 21 07 1995 24 07 1996 06 01 1997 24 07 1998 15 07 1992 25 05 1993 23 05 1994 06 12 1995 25 07 1996 15 05 1997 07 12 1998 OOOOOOOOOOOOOOOOOOOOOOOOO0Of Es x The next section will go through assigning symbols for your data 2 1 2 Assigning Symbols The next step to building a new AquaChem project is to assign symbols to your samples By default a new database will include several symbol groups for example a Default symbol group with just one symbol assigned to each sample and a Station symbol group with a unique symbol for each unique station in the database the station symbols are automatically assigned to the appropriate corresponding samples You may create new symbol groups or add symbols to one of the existing symbol groups For this demonstration you will add symbols to the Default group Follow the instructions below to create new symbols Select Plots from the main menu and then select Define Symbol or Line and ensure the Default symbol group is selected Select 4 button and a new field will be added to the list of symbols type MW 1 in the new line that is added You will now add three more symbols 2013
95. silty grawel ay Karte 881992 Muw 392 Ca 504 HC sandy silt a Mw 6701993 Maeda La HLOS 51 sandy silt 10 rats 6715 1994 Mut 294 Ca 504 HCL sandy silt 11 M3 rra 1995 Muat 3 99 Ca HCO3 50 sandy silt 12 MWS ore 1996 M w 3 96 La HLOS 51 sandy silt la M3 6761997 M W 3 97 La HLOS 51 sandy silt 14 Mus 220113990 Mudo La HLOS 51 sandy silt Select a sample from the station list and click the Assign button and then Close All available concentrations from the selected sample will be copied to the Conc column in their original format The Charge Balance combo box allows you to select an element that will be used for calculating the charge balance Please note that only the active PHT3D components will be used for the PHREEQC simulation Therefore an AquaChem sample that is perfectly balanced but includes species which are not active in PHT3D still needs to be balanced All available active PHT3D species will be written to a PHREEQC input file and the charge balance is calculated as well as redox species e g Fe 2 Fe 3 from total Fe All results are read back in mols L column in the grid immediately shown below You may edit the concentration column manually however you will need to click the Run button to launch the PHREEQC simulation manually When changing the element used to calculate the ion balance the simulation is launched automatically O 2013 Schlumberger Water Services Export to PHT3D import ready data X
96. style size of the Axis Title Show Grid option to turn the grid on or off 1 Plot per symbol select this option to create one Piper plot for each symbol e g station Probability plot Probability plots involve plotting quantiles of a data against the quantiles of the normal distribution They are particularly useful for spotting irregularities within the data when compared to a specific distributional model like the Normal It is easy to determine whether departures from Normality are occurring more or less in the middle ranges of the data or in the extreme tails Probability plots can also indicate the presence of possible outlier values or a different population that do not follow the basic pattern of the data and can show the presence of significant positive or negative skewness The log scale transformation on the y axis may be used to test whether a dataset that shows non normal behavior is simply normally distributed X Axis frame Use the l button beside Format to set the Y axis options Y Axis frame Select the parameter to plot by clicking the ES button and choosing from the parameter list If the chosen parameter has units a Units combo box will be presented in which you can select the desired units Use the ES button beside Format to set the Xaxis options Plot frame Use the button beside Title Legend Symbol and Lines to set their options Check the box beside Show Grid to display the gridlines on the plot Creating
97. symbol Data tab The Data tab provides a preview of the data that will be used for the summary statistics report 2013 Schlumberger Water Services 2 Getting Started ETA al Standard al 1 5 m E 60 0 68 0 06 0 01 0 r60 DEAN fod 30 0 35 0 33 0 39 0 32 0 45 0 62 0 225 0 239 0 245 0 242 0 245 0 Select OK button The Statistics report window should be shown on your display similar to the one below Parameter Unit Max Min Mean Peto 10 Pere 90 Number of Exceedences Number of Nondetects 200 4 8 935 1 75 20 06 21251 3 404 6 235 2 568 1077 4 464 1028 7 pH field N A NA o 3714 1638 745 11 64 83 157 1982 65 993 726 1484 OO fF AAA O AOA AAO O oo fF Ooo ooo ooo A Print Save l The minimum maximum arithmetic mean as well as other values of interest will be calculated for the selected database parameters 2013 Schlumberger Water Services az AquaChem Help Once you are finished you can Save or Print your report Saving Reports Reports can be printed or saved to multiple file formats The supported file formats are XLS TXT and CSV NOTE The pre defined reports in AquaChem can be saved as XLS TXT and CSV The user defined reports e g Sample Summary Report created using the Report Designer can be saved as HTM or RTF format To save the report Select the Save button at the bottom of the report window
98. symbol sizes do not change If you want to exclude symbols from the plot based on a specified criteria then you should create a query to filter out the undesirable samples Legend dialogue Most plots have legend options as shown below O 2013 Schlumberger Water Services 4 Plots 167 Plot Legend xi settings Preview Contents Frame Ignore Symbols not present in Plot e Visible F Sealed Symbol Size Color e Shadow Show Line Legend Columns ho Font A e Show Unit E Lancel You can access these options either by clicking the button beside Legend in the Plot Options dialogue or by right clicking on the plot legend itself Contents frame Symbol Names Show hide symbol names using this check box When the legend is visible the Symbol Names from the currently selected symbol group will be displayed on the plot Use the font button Al below the options to edit the font of the symbol names as they appear in the legend Ignore symbols not present in plot When this option is active the plot will show only those symbols which are used in the current plot For example if 10 symbols are active but the current selection of samples only uses 2 of them AquaChem will ignore those symbols that are not present in the plot and display just the 2 symbols in the legend Scaled Symbol Size Color This option is only active if you have symbol sizes plotted proportional to a parameter value under the Symbols options
99. tab contains a list of available geothermometers that can be plotted on a geothermometers plot If a thermometer is enabled checked it will be available for the geothermometers plot If it is disabled not checked it will not be available for the geothermometers plot There are several fields for each thermometer e The Short Name refers to the list name of the selected geothermometer The Label refers to the reference name of the geothermometer The Reference refers to the author and year of the original publication The Range refers to the temperature range within which the thermometer is supposed to provide reliable data This normally corresponds to the range of the calibration data e The Type refers to the thermometer class Creating a New Geothermometer You may add published thermometers from literature or create your own thermometer if the formula structure corresponds to one of the pre defined thermometers provided by AquaChem For example to create a new Na K thermometer Select an existing Na K geothermometer Click the bo button to create a new Na K geothermometer new thermometer will be added to the bottom of the list Select the new geothermometer Type Enter a new Short Name Label Reference Range and Type Replace the formula parameters from the original geothermometer with the parameters from the new geothermometer Press the Save button to save the changes to the database This new thermometer is automati
100. the lt Create gt flag Once the last parameter was created the dialogue will close and you will move to the next step of the Import routine If the data does not appear to be correct press the lt Previous button to return to the previous step Step 3 Unmapped Fields The next dialogue contains a list of the AquaChem parameters which were not matched up to parameters in the source file ie Unmapped Fields 2013 Schlumberger Water Services 3 AquaChem Menu Commands 55 Import Options be Unmapped Fields Preyious This dialogue allows you to enter constant values For example if all of the imported samples belong to the same project or to the same location but this information is not included in the data you may fill the respective fields automatically with the specified value during this step of the import For example you may read the data from a file called MW 1 xls indicating that all samples were taken from well MW 1 In this case you would enter MW 1 as a constant value for location To skip this step leave these fields blank To proceed to the last step in the import routine press the Next gt button To return to the previous step press the lt Previous button Upon proceeding you will then see the following prompt AquaChem 5 0 This option allows you to automatically create one symbol for each unique station in the Station symbol group and assigns this sy
101. the PHREEQC for Windows program This program is an alternative graphical interface that also allows for preparing and running advanced geochemical simulations If you wish to install and use the PHREEQC for Windows program the installation is available in the PHREEQC folder on the installation CD ROM These files are also available for download from the Schlumberger Water Services FIP site ftp flowpath com software aquachem and from the USGS PHREEQC home page http wwwobrr cr usgs gowprojects GWC_coupled phreeqc 1 2 Uninstalling AquaChem There may be instances where you will need to uninstall remove AquaChem from your system i e if the software is to be transferred to another computer or you need to reinstall on the current computer To uninstall AquaChem Locate the Add Remove Programs option in your Windows Control Panel Select AquaChem as the program to be removed and follow the on screen instructions Once you are finished re boot your system to ensure all system files are updated 1 3 In Program Help To view the In Program help select Help Contents Some AquaChem windows and dialogs contain buttons which load the appropriate help section for the current active component The AquaChem Help window is divided into three main areas e A Navigation Frame on the left displays the Contents Index Search and Favorites tabs e A Toolbar across the top displays a set of buttons to help navigate through the Help sys
102. the analysis due to insufficient data Use the Show combo box to display various information in the adjacent display area about the selected station and parameter The show combo box provides the following options Shows all data points including analysis marked as outliers Note that Raw Data l i i i outliers will not appear in other previews e g in plots id Provides a short summary of statistics including the arithmetic mean Statistics hae standard deviation etc Displays the calculated alert level for the current station and parameter Alert Level selection The calculation is based on the input options specified under values the Options tab For more information on the options for Alert Levels please refer to Options O 2013 Schlumberger Water Services 5 Reports 279 Displays a time series plot for the current station and parameter selection The upper tolerance level is also represented graphically on the time series plot Time Series Plot Displays a summary of each station in the database that has an Station inane analyzed parameter value including the Min Max Count date of the First Sample and date o f the Last sample Parame Displays a list of stations that contain data for the selected parameter Summary Options The options tab allows you to configure the various input and output options for calculating alert levels Once you have specified the desired options you can save the c
103. the default template setting is US Letter Portrait Select I from the combo box to see all available templates You can see a list of plot descriptors in the Page Layout dialogue They are linked to the fields on the report and you can see the changes made as soon as you leave the field you were typing in 4 Print Options 10 xj x 5 4 Yad id 12 gt In ala Available Plots Order by station Axis Legend ve Upper Left Comer Iv Visible x he3 Y 243 Page Layout US Letter Portrait y il my Description my Project Piper plot of same Sample Project 2010 1 Client s name 31 11 2009 PROJET Cumple Prdec PROJ THO De Sorte Seach eS cust awn CTI Refresh Print Close Next you will fill in the project specific plot description fields under the Page Layout options Press the lt Enter gt key after each entry DESCRIPTION type Piper plot of samples collected from 1992 to 1998 PROJECT type Sample Project PROJ type 2010 1 CLIENT type Client s name DATE type Current date NOTE The Schlumberger Water Services logo shown in the bottom of the page can be easily 2013 Schlumberger Water Services 2 Getting Started 35 replaced with your own company logo This is done using the Template Designer option which can be accessed by clicking the ES button beside the Template combo box This option is
104. the list by clicking the ul button and selecting a parameter from the available list The new parameter will then be added to the bottom of the list Parameters can be removed from the list by selecting the parameter and clicking the x button The order of the parameters in the list can be adjusted using the and El buttons Fill Style frame The Fill Style allows you to edit the appearance of each pie slice in the plot Select a parameter from the Parameters list then select the Pattern and the Color you wish to assign to that slice of the pie chart Repeat for the other parameters in the list Unit frame Allows you to set display unit The typical unit is meq l which places cations in the upper part of the plot and anions in the lower part or vice versa and permits a visual control of the electroneutrality Inside Circle frame The Inside Circle is used to represent the concentration of a single parameter or combination of parameters that is not included in the Pie chart parameters You can specify any chemical or physical parameter that reveals the most comprehensive information about the sample For example you may want to display the CO2 or SiO2 concentration for the selected sample Type a valid parameter in the Proportional to field to create an inside circle on your pie chart Type a Maximum Value in the next field below or use the default value If several pie charts are created it is recommended that you choose 3 to 4 times th
105. the x button Click OK to save the settings Click OK to generate the report An example of a finished report if displayed below 2013 Schlumberger Water Services 258 AquaChem Help FETO E 0 6 62 7 63 6 6 250 1470 734 5 410 3 500 140 1514 642 9 465 3 3 2200 801 1 2563 2 0 014 3800 115 4 509 0 mas 200 28 38400 914 5 4542 7 1 13400 238 0 1573 4 250 28 218000 6078 4 30171 2 mage 1 2 4130 283 7 491 8 500 1 52400 1408 8 5587 6 4 4 1 5 0 1 2 65 0 78 0 566 mas 10 10 50 0 5 4 0 913 1 344 Aoo O Options Print Save Refresh Cloze You may print this report or save it in XLS TXT or CSV format Correlation Matrix The Correlation Matrix Report shows a simple correlation matrix of the parameters for the samples in your database This allows you to quickly determine the similarities or differences between your samples When you select Reports from the main menu and then Statistics gt Correlation Matrix the following dialogue will appear Parameter Correlation E zl Parameters Use selected Samples only Set Default OF Cancel The Correlation Matrix Report requires you to specify parameters which will be used in the correlation analysis To add new parameters press the E button and select a parameter from the available list You can also include parameter ratios sums or differences e g Na Cl Ca Mg Cl SO4 in the Parameters field simply type these values in manually in the
106. these names will appear as headers on the output You can modify these entries by double clicking in the cell and entering a new Title You can change the order of the chosen statistics by clicking the El and buttons Delete any parameter by clicking the x button Once the statistics are chosen you can modify some of their options in the Summary Statistics dialogue To access statistic options simply highlight it in the list and available options will be displayed in the bottom portion of the dialogue 2013 Schlumberger Water Services 5 Reports 253 Standard Parameters Statistics Options Data Options MEAN Censored Data HGR a Lognormal Transformation Arithmetic Mean OOO f f AquaChem allows you to decide how to deal with censored data The Censored Data combo box allows you to select the method used to manage non detects The options are Auto Ignore Multiply Constant Trimmed Winsorize Depending on the method chosen you may have to enter additional data e g if you chose Multiply you will have to enter the Factor to multiply by Choosing Auto will subject the censored data to the method specified under File Preferences for more details see QC Metadata option The following is a description of each Statistical Analysis available for this report MIN minimum lowest recorded value for the parameter MAX maximum highest recorded value for the parameter RAN range
107. these functions in the field provided Geothermal Gradient The Geothermal Gradient is used for a simple subsurface temperature estimation These options allow you to specify which values are used to calculate the temperature at a given depth The geothermal gradient is used in the geothermometer plot It allows the user to estimate the subsurface temperature of waters produced by a borehole if the depth of the inflow zone is known This temperature is then compared to geothermometer temperatures for the respective sample The formula for the Geothermal Gradient calculation is as follows The subsurface temperature T z Average surface temperature geothermal gradient depth km The geothermal gradient may vary regionally it is approximately 33 C km in most environments Any changes made to the Geothermal gradient equation should be registered with AquaChem by pressing the Save button prior to closing the Database options dialogue Water Type major ion definition First you may choose between a long or short name for water facies calculation For the long version of the water type the water type expression is calculated as follows All concentrations are converted to meq L Values are then transformed from meq L to meq All parameters which are below a certain limit 10 by default are removed The remaining ions are considered Major ions These ions are ordered according to their percentage Cations are ordered first f
108. to the units used in the database during the import Unless otherwise specified the units used for that parameter will be identical to those specified in the database parameters options under File Preferences To change the default units double click in the corresponding grid cell under the Units column and you will see a selection of available units g L meq L mg L mmol L mol ppm O 2013 Schlumberger Water Services 54 AquaChem Help umol L ug L Select the desired unit and repeat this for other parameters as needed The values will be converted into the project units Once you have mapped all units and parameters press the Next button to proceed If you have at least one Import parameter mapped to lt create gt the following dialogue will load Type Measured Parameters T Description sil Select Cancel i Fill in the appropriate data and click OK Make sure you select the appropriate parameter type using the Type combo box at the top of the dialogue You may later edit these options later on in File gt Preferences gt Database Parameters Click Select to copy predefined information CAS number formula from a list of predefined parameters The most important value that needs to be provided is the parameter name Other values can be specified after the import If more than one parameter was mapped to lt create gt AquaChem will present a new dialogue for each parameter which was marked with
109. triangle change the respective displayed label field to HCO3 CO3 Data from poorly concentrated parameters can be multiplied by a common factor to prevent data point accumulation on a base line when plotting parameters with very different concentrations Type the multiplication Factor in the field beside the parameter Both the Cations and Anions frames also contain a Label field for each parameter This 2013 Schlumberger Water Services 4 Plots 191 allows customization of the parameter labels on the plot diagram For example the parameter Ca can be edited in the Label field to displayed as Calcium Plot Click the button beside Title Symbols Legend and Labels to access their respective options dialogues The Legend and Labels features must be activated checked before the options dialogues can be loaded Check the boxes beside Labeled Ticks and Show Grid to display the tick values and grid lines on the plot Click the Al button to change the font of the Labeled Ticks and the Axis Titles Click the 1 Plot per Symbol option to create one Durov plot for each station Right Plot frame The right plot is located to the right of the middle grid of the Durov plot Choose which parameter to show on this plot by selecting the button located beside the Parameters field You may also choose the desired Unit and customize the appearance of the Axis Bottom Plot The bottom plot is located below the middle grid of the Dur
110. two options In the Solutions frame double click on the appropriate solution from the main dialogue OR Select the appropriate Solution from the Navigator tree on the left side of your display The Solutions properties frame should appear as shown below Solution Description M3 86 7 992 Humber la to General Concentrations pH f Constant during reaction Determined by equilibration with phase Charge not recommended Redos f Constant during reaction Determined by equilibration with phase C Charge not recommended C Redox Couple Tempterature C h 4 Density q crn3 The upper part of this dialogue lists the solution Description and Number As discussed above the Number is AquaChem database index number for the selected sample which will be used as the Solution number The Description field is used to identify the solutions The remaining options in this frame are separated into two tabs General and Concentrations The options associated with these tabs are described in detail in the following section General Under the General tab you can specify options for pH and Redox during the simulation 2013 Schlumberger Water Services 368 AquaChem Help You can choose a Constant during reaction value for these parameters or allow the values to be determined as a result of equilibration with a mineral phase Determined by equilibration with phase In addition at the bottom of th
111. user should access a database at a time If you have created you database with a previous AquaChem version modifications will be applied to your file during opening You will be informed a backup copy of the original database is created After you have selected the desired database click Open to load the file into AquaChem You may also open a database by picking the file from the recent file list under the File menu The Open database option is only available when no other database is open In order to activate the Open command you may need to first select File Close to close the opened database O 2013 Schlumberger Water Services 3 AquaChem Menu Commands Close The File Close command will close the current database This will allow you to open other databases or create a new database Save Database Saves the database or allows you to save the database under a different name and directory The database file is saved with the extension AQC Save as Template This option allows you to save the current database settings to a database template TPL file This new template can be used when creating future databases having the same structure and settings as the currently loaded database The Template Basic TPL file is used only in the initial step to create a database Similar to a word template which you use to create a new word document the document is completely independent of the template after the document is created Af
112. 0 b O 00 2 0000002000000 o o k Tritium Sample_Depth Temp ojojojolololojojojojolmjolmiolololojojojojojojojolojo 200000 0O0VN02 00 000000 200000 oooo000000000000000000000000 2500000000000000000000000000 200000000 00000000000000000 olojojololojojojojujolojoljolololojojojojoljojojololojo SAN NN ON NSS ENON Dins Dins Dins Dins Dins Dins Dins Dins Dins Dins Dins Dins Diass AS Dins SS SS SO Dias Diass ooocce ono 4 oO Select y Parameter y Station y Export Delete Duplicate New Plot The first 9 rows of the results table display a summary the input options used for the outlier test These options are defined under the Options tab The rows below contain the results of the outlier tests In the first section it contains the station and parameter as well as the checks for data completeness Following this section are the various tests depending on whether they are selected in the output options The complete set of tests include e Dixon s Extreme Value Test e Discordance Test e Rosner s Test e Walsh s Test A description of these tests together with directives for the calculations can be found in the USEPA report QA G 9 gt Guidance for Data Quality Assessment If you would like to check the statistical test results double click the respective row and you will be deferred to the Station amp Parameter tab where the station and parameter ar
113. 0000000000 0000000000000 0 000 000000000 0 0000 000 00 00 0 0000000000000 00000000000 00000000000 000000000 0D 00000000 0O 00000000000 Select Rows Export Duplicate New Plot NOTE The Select combo box located at the bottom right corner of the dialog provides various options for automatically selecting multiple rows for plotting For example the Select All option will select all rows in the results table The Select accepted MK option will only select those rows that meet the criteria for Mann Kendall analysis Furthermore you can filter the result list by parameter name using the Parameter combo box or station name using the Station combo box Select Select accepted M Farameter Ca Station Mx Select all Unselect all oes E sport Select accepted Sen Select accepted ME o Once the desired rows are selected click the Plot button located along the bottom of the Trend Test dialog A time series plot displaying the linear regression and the Sen line will display for each selected row 2013 Schlumberger Water Services 270 AquaChem Help AquaChem 2012 1 D Documents AquaChem Demo_Basic aqc File Edit View Filter Samples Plots Reports Tools Window Help Please Note The Y intercept is based on the Plot X axis beginning at January 1 1900 Saving the Results To Save the trend analysis results se
114. 1 PHREEQC In the PHREEQC Executable field select the path and filename for the phreeqc exe file This is the batch file version of PHREEQC included in your AquaChem Program folder Finally specify the path and filename for the USGS graphical user interface PHREEQCI or PHREEQC for Windows executable if this component is installed To change the directories for these files press the button beside each directory path and specify the new file folder location By default all PHREEQC input and output files will be saved in your AquaChem installation folder default is Program Files AquaChem PHREEQC I or PHREEQC for Windows is required for Advanced PHREEQC Simulations To check for an updated version of the Graphical User Interfaces we prowde a button to go to the USGS Website Once you are finished click Save then Close You are now ready to run PHREEQC Plots The Preferences dialogue contains settings for Plots which is used for the settings in the Plots and Symbols 2013 Schlumberger Water Services 3 AquaChem Menu Commands 109 if Database iol xj Aliases Calculations Active Plots Symbols Chemicals Master Table A Schoeller Lo Makas Database Parameters lv Stacked Bars Distance C Font lv Stacked Bars Samples W Stiff r V Ternary Holding Times Configuration Time Series Multiple Parameters Parameter Groups Y Time Series Multiple Statio
115. 179 Sample daa SN A aaa maine 179 P r meters frame meenen eE O 179 RA KON a ae La EAA EAE EN EEE AAE EA E AE 179 Piper Plot ara AA AAA AAA AAA AAA 179 Cations and Anions TIMES a A sa cance cures mene LA ANEA 179 O EOI 179 A OO 179 O cen deca O cyte casouuaacmi adnan hare E A uare daaedeanw AEE 179 Y AXIS AME ia 179 PlotframMm enee a E E EE EEEE E E EE E E O Ea E E EEE EE E ES 179 QuUantile PlIOt ia O AT E A E EEEE T T E AEE EA T 179 MPS CV LA A AS AAA AAA AA A 179 ANS AI A A AS 179 O TT 179 Radial Plot aia aa AAA eSa A ia ETE 179 Sample AA A E ean eee AA E E 179 Parameters frame id 179 Axes fra Criss AA RAR 179 Filling options tra Mens NA Aaa 179 Scatter Plot iii AAA AAA AAA AAA AAA 179 NEAR and VERS AMES SA 179 BP FGI Nea MG sesh AA Oca 179 SCHOGIIEr PlOU sivteas sessnat ese vessansaveuderendcuaneseosvadsancusuecudelwudduavasensecssdicasscuouatdendaueesdisuueseoceadsounasetexeloususdauasesenceoveccarievesebers 179 PAKS fra M AA nena AA AR nage 179 Y AXIS AME tae cists sts its le ta etal relt oe wii ea Gi Coss bth ete ote Ms eS aun ance EO kre onal at ea sh Coe E OEA EER Eat 179 PlotframM noran nn nevus ceunetnad scents RAR 179 Stacked Bars Distante noria 179 Stacked Bars SAO Sarai AA AAA A AAA AAA A AAA cds AAA AAA 179 o O A A ON 179 SIMPE aaaea e rears neces user SEE S EE rlep wien acer sote EEE EE E EOE NE Madan ENE E 179 Pa arameters tame crure E e E E No ms esa Se ea E a cia Dm ce ge Va Boe NO gn Se A en ae 179 PRS AN UI
116. 1991 Handbook of Envronmental Degradation Rates Lewis Publishers 175 p 2013 Schlumberger Water Services 302 AquaChem Help This tool may also be used as a simple degradation calculator without selecting samples or parameters Simply enter a Half life value manually choose your Problem Type enter an initial concentration target concentration or time period and press Calculate AquaChem also allows you to estimate a chemical s half life based on two or more time concentration pairs Time Unit Half life values in the AquaChem database are saved as hours however you may convert these to days or years by selecting the appropriate Time Unit from the combo box Concentration Unit Allows you to select the concentration units that will be used in the half life calculations Problem Type In the next line you must specify the Problem Type for the degradation calculator The Decay Calculator has three problem types available Type 1 Time to reach a specified concentration Type 2 Concentration after a specified amount of time Type 3 Estimate half life from given concentration values NOTE If problem type 1 is selected and the current contaminant has an assigned guideline level in your AquaChem database a combo box with available guideline levels will appear to the right of the target concentration field You have the option to choose the desired guideline level and the C1 value will be automatically filled in for you A summ
117. 2 RA 21 REDOX T RU 16 55 17 SW amp TA 11 TO 13 WA 18 well 15 WK 10 ZU 4814905 silty sand 4314036 sandy silt 4314626 sandy grave Assign From this dialogue you may select a station directly from the list or if you have large list of stations the Find feature at the top of this window can be helpful Once you have located the desired station for this sample press the Assign button at the bottom of this dialogue and this will return you to the Sample Details window Representative On Off This option defines the Representative samples flag for the selected sample s A representative sample is indicated by the presence of a check mark in the Active Samples window as shown below 2013 Schlumberger Water Services 3 AquaChem Menu Commands 151 dh AquaChem 2014 1 D Program Files x86 AquaChem Demo Basic aqc Sample List 30 Active Samples 4 selected 133 usally x A File Edit View Filter Samples Plots Reports Tools Window Help OBRAS D BIA FX IA I BRBEBSL S PD Stations Samples Filter Selection A A A 15 08 1992 MW 1 92 Ca Na SO4 silty gravel 01 06 1993 MVW 1 93 Ca Na SO4 silty gravel 18 1994 MWVY 1 94 3 Na 4 sittv arave T 30 07 1995 MW 1 95 Ca Na SO4 silty gravel 18 28 07 1996 MW 1 96 Ca Na SO4 silty gravel 18 15 06 1997 MVW 1 97 Ca Na SO4 silty gravel 18 01 08 1998 MW 1 93 Na SO4 CHH silty gravel 01 08 1992 OW 2 92 Na Ca ClSO silty sand 05 06 1993 OW 2 93 Na
118. 20141997 24113930 ESE fae dos 21941934 2291995 21996 P OO EE EEE E ed El EE 0 0 a T an L oo uo soe The Aggregate Samples dialog consists of two tabs Aggregation and Options Under the Aggregation tab each sample currently displayed in the Active Samples list is displayed in a table along with the values for each analyzed parameter The very last row in the table contains the aggregation value for each parameter The aggregation method can be selected from the Aggregation combobox located directly above the table When you select a new aggregation method be sure to also select the Refresh button to repopulate the table with the new aggregation values The Options tab provides options for configuring a customized aggregation method This tab is only applicable when the Custom option is selected under the Aggregation tab The custom aggregation method allows you to mix two aggregation types For example average for major ions and geometric mean for trace methods Choose the desired methods from the Method 1 and Method 2 combo boxes and then associate each parameter with a aggregation method in the table below Once the desired aggregation method is selected click the Save button and chose whether to create a new sample or to overwrite an existing sample with the aggregated values Please note that overwriting an existing sample with aggregated values cannot be undone Volume Concentration C
119. 3 Schlumberger Water Services 5 Reports 263 Select the desired stations from the Stations dialog and then select the Select button Click the Close button to close the dialog The selected stations will then be added to the Stations list in the Trend Test dialog Selecting Parameters The AquaChem trend analysis report allows you to analyze any combination of stations and parameters in a single run Gal button located below the To add one or more parameters to the analysis select the Parameters list O 2013 Schlumberger Water Services 264 AquaChem Help show Raw data x The Parameters dialog will appear on your screen where you can select one or more parameters for the analysis Please note that the list of parameters in the dataset may be very extensive and you may not want to include parameters which have not been analyzed in any of the samples in the current selection of stations Select the subcategory filter Analyzed parameters only to show only those parameters that have been analyze Parameters xj Lategory Measured Values id subcategory Analysed parameters only bg Sample Dep Depth Temp Temperature pH field pH field DO 135 EI O Cond EA Select Close Select the desired parameters and then select the Select button Click the Close button to close the dialog Exploring the Dataset Before you run the actual trend analysis with potentially hund
120. 5 A AR E E 155 Outlier TES Si AAA AAA AAA E EE EEE 155 Tests tornormal si AA A AAA A AA E ETE aged EA E One E 155 Alert Levels ceria tepise riiseni icri rdi A 155 Sample SUMMA AAA AE T AAA 155 REDON DESIGNER narnia aana 155 8 TOOIWenU A a dada 156 Calculators s cecavesedenctoasncrearscucuceresdcsseusvonnasecsseseuseideauucduaeasunandsacneadecuavedueuduveasdauieseoemedanuaauerexeduseusdareesuncuosntiandecereler 156 Aggregate Samples aii uoa aE e A E RE A E Ea NE AEE i 156 Aquachem FUNCION seier aae nat AE EE EE AAEE A en E E EE EA EE ven E E EEA ETEEN REER ah 156 Calculate A O AAE E EEE E Ea 156 CORNOSTON A 1G SEA WING E E E E A E E A E E EE 156 DYA Ea A A A EE E 156 Find Missing Major IOMA EE ETa Monnaies 156 Formula Welt Callao EE EEA EE A EEEE EN EE E AEE E 156 Oxygen solubility menneg a a bahar e da bee 156 Volume concentration Converted AA Aa 156 Retard ato 156 SA sweeten eeu aupiteriacsanssania E EEE acer E AE EEE RAA E aude NAE E 156 Species COn a a O E e a a E A a E O aaa 156 Unit Calculatoren aaa eaa EEEE EEE E AONE Ea E toon ias 156 UTIM GONVErS iON ieat a 156 ABRIO A E O TN TE E 156 Compare DUPICates a Ra warn a AE vis eves ea e Ea E a T E ae aaa 156 HishtehtDaplcatessa aia li AAA o 156 Hiehligeht QUISAS ia 156 Holdinge TIMES A A OR 156 Mana te Duplicate Sd Ga ea hes vias A dbus Weslo dan aa VETA EEE ba EAEE EER Wivo aaa innate ees tase meee A E 156 Method Detection Limita da ia a 156 O 2013 Schlumberger Water Services
121. 714 5 401414 5 491414 5 4014714 5 4814114 5 48141145 491491145 40141145 48141145 A01atda E 320 320 320 320 320 320 320 325 325 320 320 320 175 By default the Format selected is Samples as Rows and for this demonstration the Samples as Rows mode will be used The remaining import options can be left as is Select Next 2013 Schlumberger Water Services 2 Getting Started 21 In the next dialogue AquaChem requires you to match the fields in your file to the required AquaChem parameter fields For the ImportData xls file the column headings have already been prepared such that they precisely match up with the required AquaChem field headings Therefore there is no need to do manual matching However if there are blank fields in the AquaChem column then this indicates that the parameter names in the file are not identical to the AquaChem parameter names and the fields could not be identified For example if the file contained the parameter name pH you must match this up to the AquaChem parameter pH_field or pH_lab whichever is appropriate Import Options Match Parameters Source File Sample O Station E Geology Sample Date E Elevation pH Temp Sample Depth Cond TDS Density Li Na E Mg Ca Sr Min Fe NH4 Ba F CI 504 HCO D2 ee ca ra Source Unit Aaquachem Factor Samplel O Station D Geology Sample Date E Y Elevation E Y
122. 7171993 6 5 1595 041935 2941994 67121994 6715 1994 6715 1994 6712 1995 Pel E li call F Calculate Cancel asa AquaChem Help Trend analysis ee Method Mann Kendall test x Parameter Benzene y ug l Confidence qn Copy Calculate Cancel The graphical representation of the data is very helpful because it allows you to see if there are any outliers that may potentially distort the analysis Once you are satisfied with the view click the Calculate button and the trend will be calculated and displayed in the result tab 2013 Schlumberger Water Services 8 Appendices 385 Trend analysis Method Manrn Kendall test h Farameter Benzene Y ug l Confidence OB Data Plat Results r 6 Number of datapoints 5 14 00 Mann Kendall test statistic Wals Af adda Yarance 2 2 1 a 40965 1 645 Normal approximation Probability 0 1376 Probability of no trend Result Hypothesis of increasing trend rejected Hypothesis of decreasing trend accepted Copy E Lancel Depending on the chosen test different results will be displayed however one common entry is the Result line at the bottom of the list of calculated parameters The result can be increasing trend accepted rejected decreasing trend accepted rejected To see the calculations for another method and or parameter simply change these options in their respective combo boxes and click Calculate again 8 7
123. 8 0 01 325 130 lt D 2 lt 1213 10 15 Tae 0 7 0 06 3rd Brd 1 93 0 00 3 61 0 00 Be 2 13 H 0Q OOO0OCOOQOOOOOOCOQOOOCOOO0OOOOCOOL To view all the guideline exceedences for a parameter in the sample details table simply click on the highlighted cell and then right click to display the Parameter Details dialog shown below 2013 Schlumberger Water Services AquaChem Help Mercury Hg 201 6 0 ug L 7439 97 6 WHO MEL USERA Primary DWS Close All the active guidelines that are exceeded are displayed at the bottom of the dialog as indicated in the image above Standards Import Database E TES Aliases i RATE Water Qualiy Standard USEPA Primary owsa o Chemicals Master Table Name MESE Database Parameters Database Info http www epa gov safewater contaminants index html x General Holding Times Configuration PHREEQC Chloramines N A mg L O MADL 4 01 Plots Chlorine as 7792 50 5 mg L 0 MADL 4 01 Chlorine dios 10049 04 4 mg L O MADL 0 81 OS Metadata Bromate 15541 45 4 mg L 0 01 Byproducto Ranges Chlorte 7758 192 mg L 1 Byproduct o Standards Configure Haloacetic lt mg L 0 06 Byproduct o standards Import Total Trihalc N A mg L 0 08 Byproduct o Thermometers Antimony 7440 36 0 mg L 0 006 Discharge fr Arsenic 7440 38 2 mg L 0 01 Erosion of n AS F ug L 10 Asbestos fit N A million fibers 7 Decay of as B
124. 8 probability interval in time series plot Time axis start 1 1 2000 Time axis end 1 1 2010 ND Method ND MDL F actor ND Factor 0 5 Maximum Percentage ND Values 80 Maximum ratio ND min ND 100 Minimum number of years 1 Minimum number of samples Confidence for trend test 99 Run test on averaged data None Averaged data time interval Year Show only results where test was performed Yes Show Mann Kendall results Yes Show Seasonal Mann Kendall No Season length 3 Show Sen test results Yes Show Regression Yes Show Spearman Rank Yes Prediction year 0 Flag increasing decreasing results None Save flag in field QCFlag Data symbol Averaged Data symbol Show Standard EPA MCL Calculate standard intersection date No Save Duplicate New Run Close The options allow you to configure various input parameters for the trend analysis Each option is described briefly below Title Description Time Axis Start Time Axis End ND Method ND Factor Maximum Percentage ND Maximum Ratio ND min ND Minimum Number of Years Minimum Number of Samples Confidence for The title of the trend test configuration A description of the trend test configuration Start data for trend test analysis Samples before this date will be ignored in the analysis Format MM DD YYYY End data for trend test analysis Samples after this date will be ignored in the analysis Format MM DD YYYY Method for handling non detect values The factor by which a
125. 917 590 000 2MW 1 93 CaNaS04 CHCO3 6 1 1993 MW 1 3 MW 1 934 CaNaS04 Cl 6 15 1994 MW 1 4 Mw 1 935_ CaNaS04 CHCO3 7 30 1995 Mw 1 5 MW 1 96 CaNa SO4 CIHCO3 7 28 1996 MW 1 6 MW 1 97 CaNa SO4 CIHCO3 6 15 1997 MW 1 Mw 1 98 8 Mw 3 92 9 Mw 3 93 10 Mw 3 94 11 Mw 3 95 12 Mw 3 96 13 Mw 3 97 14 Mw 3 98 15 OW 2 92 16 OW 2 93 17 Ow 2 94 18 Ow 2 95 19 Ow 2 96 20 OW 2 97 21 OW 2 98 22 OW 4 92 23 OW 4 93 26 OW 4 96 Na SO4 ClHCO3 Ca 504 HCO3 Ca HCO3 504 Ca 504 HCO3 Ca HCO3 504 Ca HCO3 504 Ca HCO3 504 Ca HCO3 504 Na Ca Cl SO4 NaCa Cl SO4 Na Ca ClSO4 Na Ca Cl SO4 NaCa ClSO4 Na Ca ClSO4 Na Ca C1 504 Ca 504 Ca 504 Ca 504 8 1 1998 Mw 1 8 8 1992 Mw 3 6 8 1993 Mw 3 6 15 1994 Mw 3 7 25 1995 MW 3 8 2 1996 Mw 3 6 6 1997 Mw 3 7 30 1998 Mw 3 8 1 1992 OW 2 6 5 1993 OW 2 6 12 1994 OW 2 7 21 1995 OW 2 7 24 1996 OW 2 6 1 1997 OW 2 7 24 1998 OW 2 7 15 1992 OW 4 5 25 1993 OW 4 5 23 1994 OW 4 6 12 1995 OW 4 lt 7 25 1996 OW 4 Piper Plot 27 OW 4 97 5 15 1997 OW 4 HH NOTE You may need to re arrange the positions of your windows in order to see the Sample Data dialogue Identify Plot Data The Identify option allows you to link the plotted data to the samples in the active list This allows you to click on a point in the graph and view the corresponding sample in the active list This is useful when you hawe a large number of samples displayed on one plot and you want to identify outliers NOTE You
126. 993 Station IO Sample ID Sampling Date Analysis Date Protect Sample is representative for this site Function Unit Value a a 54 FE 18 15 62 08 80 22 2048 25 2591 00 124 56 0 00 2 50 1 002 0 07 EX 2 0 ajaja a Gee go The functions such as hardness on balance etc are hardwired to AquaChem as such it is not possible to change the parameters involved in these calculations You may however edit the name of the function or activate deactivate a function Deactivated functions will not appear in the list of functions within AquaChem For functions that can be expressed in different units e g hardness as f g mg L CaCO3 you may specify the default unit To edit the name of the function press View gt Options when the Sample Details window is active and edit the options under the Functions tab AquaChem includes a number of common calculations for determining common geochemical parameters Each of the available calculations functions is explained below Calculated Alkalinity Acid neutralizing capacity Generally equal to the concentration of 20032 HCO3 OH H 2013 Schlumberger Water Services 3 AquaChem Menu Commands Calculated Density Calculated density based on the partial molal ionic volumes This value is calculated as follows TDS 100D r T000 D L ooo where l 1 E n 1 vis the molar volume E l ni is the concentration in mmol l of ion i and
127. A AAA opens Ca a 161 Line Dialogue nina ida 161 EQUINA A ASA AA A e reas 161 Gne Properties ta Da terriere AAA AAA ASA AA AA 161 Format dialoge ii Ii IA AR ARA A 161 ARIS O O RN 161 A A a A RR TP RPT ee ne Oe Te 161 L belled TICKS ads Sa ohn a genta id aes Wes wens Ou week yaa Ad ta 161 AVS O O O USE NUS GLADE oe Ne oon ea 161 MINOT TICKS cocida adi AAA AN id AAA A 161 EOBMAL ii A A ES AAA AAA AS EEEa Eaa 161 TS a A A A E deed ep ad sal bes Umea emt 161 2013 Schlumberger Water Services 6 AquaChem Help Log CA a dao 161 Labels CIALO SUC nat ALA AOL 161 E TI 161 Edit L bel tramesses IS O 161 Position fra Meinen cscs week ee A ado 161 ANNOCALIONS DIO RUE onerosi eenen Ri 161 Z Plot Configurations samanea aa inma 172 3 Save Show andildentiiy Plot DA e a a a E 173 SNOW Sample Data nani A A dd 173 Identify PIE Da ARA RRA AA AAA 173 4 Printing ANA Exporting RIOS ni dota 175 Export as Metafile onerous aerian ee eoira OEE a Ere AO AAA IAE 175 Copy Plot to CIP DO Oria AAA AAA AA ALAS 175 Printing ar E dE AAA ARA AA AAA AAA 175 Arranging th PLOUS RA E EEEE EAE TEE E E EEE EEA E e r S E Eaa EEEE Ea 175 Print PREV IC W VV INOW cenres onea etana anora A O 175 Selecting a Print Templaten aaae AA KO EE E Ea tales tape A A aea 175 5 PlotDetals amianto tads 179 BOK ANG Whisk nada OA DR caver AAA ANNA 179 ES A E EE EE E T T E cies ouwtaer Gok cin Co aus A ATE testes eR 179 NAXI SIN eii 179 A cen re ear Re Wee een PRN
128. AQC conce Select the Demo aqc file to open the demonstration database to open a different database browse to the appropriate folder Otherwise to create a new database click Cancel in this dialogue and select File gt New from the main menu Opening Old Projects You may open an AQC file from previous versions of AquaChem To open a project from v 5 0 or higher use the File gt Open command You will be prompted with an Open Database dialogue Browse to the folder which contains your database and press Open The following message will appear AquaChem The project C Users MGaertner Desktop OLD AQC files 50ProjectiExample aqec was created in a previous version of AquaChem This project will be upgraded to be read in the current version of Aquat hem A backup of the project will be automatically created before the upgrade proceeds Do you want to continue If you select Yes the AquaChem database will be opened with a screen layout as shown on the next page or if you select No then the option of opening the old project sets will be canceled 2013 Schlumberger Water Services 6 AquaChem Help 1 6 AquaChem Interface Layout After opening an AquaChem project file a screen layout similar to the following figure will appear Main Menu Bar Main a Toolbar S Stations Samples Filter st 38 Active Stations 1 selected 2 6 ia staviowo x v est 46 536057 4 4813381
129. Appendix D Calculating Alert Levels Tolerance Interval Method The tolerance interval method is one statistical method used in AquaChem to calculate upper and lower tolerance limits for groundwater constituents Tolerance limits or alert levels are derived from historical compliance groundwater monitoring data They may be useful for comparing with future monitoring data for detecting potential groundwater contamination Please note that this method assumes that the historical data is of normal distribution Depending on the number of non detects present in the historical dataset one of three forumulas are used to determine the appropriate alert levels Basic Tolerance Interval Method Cohen s Method or Aitchison s Method The latter two methods are intended to handle datasets with a larger percentage of non detects The algorithm for determining which method to use is presented graphically below All acronyms are described at the end of the appendix O 2013 Schlumberger Water Services 386 AquaChem Help START reach constituent At least amp sampling rounds Any non No detects Do more sampling Use 12 most Yes More than recent 12 sampling rounds rounds Less than Yes 15 nondet Less than 50 nondet t least 3 detects Ho i Lisa No AItchison s AL POL no Does AWOS Method AOL set exist Yes The forumulas for each method is described on the following page AL C
130. C cation exchange capacity which may be transformed into exchange places per liter of pore water in a similar way as discussed for the minerals More often the CEC itself has to be estimated based on the amount and type of clay minerals and presence of organic material A formula that is often applied in this respect is given by Appelo and Postma 1993 CEC 3 7 clay 3 5 organic C If the type of the dominant clay material is known then the CEC can also be estimated by multiplying the average CEC of this clay material with the percentage reported in the studied aquifer material All above methods only provide the places available for ion exchange but do not indicate the initial 2013 Schlumberger Water Services occupation of these places If an exchanger material assumed to be in equilibrium with a given solution e g fresh water or sea water then PHREEQC allows calculating this initial composition using the so called implicit option for the exchange simulation As for the solution the PHREEQC output can then be used as input for PHT3D Create Input Files For models comprised of many species data entry and associated conversion and transformation may turn out to be very tedious AquaChem therefore includes an option to facilitate this data entry as explained below Requirements A VMOD project must exist since AquaChem reads information from the vmf file A VMOD installation must exist on the local computer or netw
131. C asd a ta see AAA esa odes aoe a 179 PIO AMEN is 179 Ternary PIOU ir A 179 P r ameters MB A ias 179 A A cuGcod sas ane on odanaae E 179 Time Series Multiple Paramete raid al EA EE lA 179 PATINES SS E E 179 Axis Ms a ge aE ae seep ena 179 PIO ME A da 179 Time Series Multiple Stations und iii IA baa A 179 Stati n Properties aMSN 179 ASTM O ii 179 PIO a a is 179 Tine Series Stacked Bar iaa AR Il UE iaa oli 179 Time Series Statistics Summary ssesssessosesescessssseeseesecsecsecscosessesecsecsecsecssosesseseesecsecsecseoseoseseesecsecsecseeseossessceeeeeeseese 179 Paramete PO OI PEO E A A ats aoe A EEA AE E 179 Stats tes tra Menta AAA la 179 PASTA Mi 179 O 2013 Schlumberger Water Services MON AquaChem Help Part 5 O on OO U BP W N rP 10 11 12 13 POE ame ale 179 Wilcox NN 179 EAS A ANAIS AO pas oct 179 Plot a ITO ts cet ats teh dd ee ND ce aan 179 5 Reports 226 Excel Time Series aono EE 226 Common Report Features anrcsin arek ai unaned aka N EaR anO EAEE AANEEN Aida iria 233 Data Summan vine a a RaT 236 Compare Samples PANOR O E N O 237 MICSaMples aida 240 Water Quality Standards ii id 242 Hardness Dependent Standards 243 Rock Source Ded ction ia EE Ea A AS 247 Statistics O aoeeoe nE nn A NERE 249 Summary Statistics iria ARE ERA AAA IAE AAA RI 249 Correlation Matic s AA AA wsata eens AA ii IN 249 Trend Analysis ia A Ni EA ARAN ARA 249 Stations ec Parameter Sena Sa 249 EONS a esp Sess a a o ce
132. CANADIAN DRINKING WA Standard 4 5 If Clear selection before query Clear Apply Close To run a Find Exceedances search From the Type combo box select Find Exceedances Select the desired water standard from the Standard combo box See Water Standards on page 173 for information on how to add water standards Select the desired parameter from the Parameter combo box The corresponding standard value for the selected parameter will display in the Standard text box Click the Apply button to perform the search All records matching the criteria will be selected highlighted in the active list window after the search operation is completed Find Maxima The Find Maxima Minima query allows you to find samples with the highest or lowest values of a selected parameter in all samples or just one station AA x Query P E Type Findmaxima E Search for Masima Minima Parameter Endin sample_Depth i All Samples C Per Symbol Clear Apply Close To run a Find Maxima search From the Type combo box select Find Maxima Select the desired parameter from the Parameter combo box 2013 Schlumberger Water Services 130 AquaChem Help Select the desired mode Min or Max If you select Min AquaChem will locate the sample with the lowest value for the selected parameter lf you select Max AquaChem will locate the sample with the highest value for the selected parameter Choose the group of sam
133. CEC 0 7 clay 3 58 0 f CEC meg100g aquifer rack CEC meg 11 Porewater lo Calculate Close Mineral Assemblage The Mineral Assemblage option lets you convert an analysis usually expressed as weight percent to mol of mineral per liter of porewater Simply select a mineral from the combo box and specify a Weight Press Calculate and the amount of mols will be calculated Aquifer Properties Conversion 24 401 4 Calculate Close There are three tabs associated with the Simulation tab which are shown and described below General The General tab contains a summary of the steps defined for the current simulation 2013 Schlumberger Water Services 7 Geochemical Modeling with PHREEQC Basic Reaction Temperature This tab provides options to specify the reaction temperature or step wise changes in the reaction temperature The Reaction Temperature options can be seen in the dialogue shown below Reaction Temperature Constant Linear Change from 25 to roo in fio Steps C List of Steps x E The Reaction Temperature tab provides options for specifying the desired temperature settings during a modeled reaction Normally the temperature of the selected sample stays Constant default setting during a reaction and it will use the solution temperature as entered in the Solutions option selected from Navigator tree However PHREEQC provides you the options to change the temperature linearly Linear ch
134. CIES SOLUTION_SPECIES SOLUTION_SPREAD SURFACE SURFACE_MASTER_SPECIES E SURFACE SPECIES z 1 1 Similar to the PHREEQC I any sample s which is are selected in your active list will be used as initial solutions when you load the PHREEQC for Windows program You may select individual or multiple samples in your active samples list You may then use the full features that PHREEQC for Windows has to offer Once a simulation is completed you must manually insert the results back into AguaChem by copy and paste or by manually typing in the values For more details on PHREEQC for Windows please refer to the user s manual ManualW pdf which can be found in your PHREEQC for Windows installation folder Or you may access the On Line help from within PHREEQC for Windows in the Help menu Generate PHT3D Input AquaChem can produce PHT3D input files for use with PHT3D in Visual MODFLOW versions 4 2 or higher Visual MODFLOW incorporates the reactive multi component engine PHT3D PHT3D couples the transport simulator MT3DMS and the geochemical package PHREEQC 2 Through the flexible generic 2013 Schlumberger Water Services ass AquaChem Help nature of PHREEQC 2 PHT3D can handle a broad range of equilibrium and kinetic reactive processes including aqueous complexation mineral precipitation dissolution and multi site ion exchange In the current version 4 2 Visual MODFLOW data entry is based on the s
135. CO3 and CO3 values in the selected sample will be overwritten with the modeled results e Equilibrate with Minerals this calculator allows to equilibrate a solution with one or several minerals and calculates the amount of mineral that is necessary to reach equilibrium This equilibration can be combined with a partial evaporation of the sample to simulation the evaporation process As a further option a pump rate and duration can be specified and the program then calculates the total amount of solids that will be precipitated or dissolved during this period e PHREEQC Basic this allows you to create an input file for PHREEQC and loads a graphic user interface to the most commonly used features of PHREEQC The more advanced features Inverse Modeling Kinetics and Advection Transport are not included in this option To utilize these features you may load one of the USGS s full versions of graphical interfaces as explained below e PHREEQC Advanced this will load an external window containing one of the USGS s PHREEQC interfaces PHREEGQC Interactive or PHREEQC for Windows This will allow you to use the full features of the PHREEQC modeling program using your AquaChem samples as initial solutions NOTE You must have one of the mentioned external graphical interfaces installed and configured in the PHREEQC section of the preferences in order to use this feature e Generate PHT3D Input this option allows you to create PHT3D input
136. C_coupled phreeqc Option 7 PHREEQC Advanced For a more advanced simulation AquaChem provides links to the two versions of PHREEQC which are distributed by the USGS PHREEQC and PHREEQC for Windows These versions offer the full features of PHREEQGC including transport inverse modeling and kinetics In order to do advanced modeling and exploit all the features of PHREEQC it is encouraged that you use one of these versions of PHREEQC Please review the USGS PHREEQC website to find the latest installations for these versions http wwworr cr usgs gowprojects GWC_coupled phreeqc You may link either one of the mentioned programs to AquaChem in the File Preferences PHREEQC 2013 Schlumberger Water Services 6 Tools 327 dialog and launch this program through the Tools 1 Modeling 1 PHREEQC Advanced menu option When this program is launched an input file will be created automatically and will contain any selected sample s from your AquaChem active samples list Calculate Saturation Indices and Activities When you select this item from the Tools Modeling menu PHREEQC will run for each selected sample and calculate saturation indices and activities for all modeled parameters which are defined in the current database structure The results of the simulation will be automatically written back to the database for each selected sample provided that the fields exist in the database For example to read back the calcite satur
137. Ca ClSO silty sand 1994 2 94 Na Ca 50 silty sand OW 2 95 Na Ca ClSO silty sand OW 2 96 Na Ca ClSO silty sand OW 2 97 Na Ca CLSO silty sand OW 2 98 Na Ca CLSO silty sand MW 3 92 Ca SO4 HCC sandy silt MW 3 93 Ca HCO3 SC sandy silt MW 3 94 Ca SO4 HCC sandy silt MW 3 95 Ca HCO3 SC sandy silt MW 3 96 Ca HCO3 SC sandy silt M a HC sandy silt Ca HCO3 SC sandy silt Ca 504 sandy grave Ca SO4 sandy grave Ca SO4 i a Ca 504 Ca 504 21 07 1995 24 07 1996 01 06 1997 24 07 1998 08 08 1992 08 06 1993 15 06 1994 25 07 1995 02 08 1996 MWW 3 98 OW 4 92 OW 4 93 OW 4 94 30 07 1998 15 07 1992 25 05 1993 23 05 1994 OW 4 96 OW 4 97 25 07 1996 15 05 1997 Creer sandy grave 12 07 1998 12 07 1998 12 07 1998 OW 4 98 1 OW 4 98 2 OW 4 98 3 Ca SO4 Ca 504 sandy grave sandy grave Na Mg Ca Al sandy grave 0 ee SNE et This feature is convenient when handling a large dataset consisting of many samples from multiple stations By marking manually one or several samples per station as representative you may later filter these samples much more quickly when creating plots comparing all stations where the selection of all samples would make the plot confusing When you perform a search or calculation you may choose to use only samples in the active list which are representative of each site To enable this option choose Sample gt Representative gt On To disable this option select Sample gt Repre
138. Carbofuran mg L 1563 66 2 0 007 0 E WHO MCL Carbon tetrachloride mg L 56 23 5 0 004 0 E WHO MCL Chloralhydrate mg L 302 17 0 0 01 0 E WHO MCL Chlorate mg L 7790 93 4 0 7 0 C WHO MCL Chlordane mg L 57 74 9 0 0002 0 C WHO MCL Chlorine ma L 7782 50 5 5 0 C WHO MCL Chlorite mg L 7758 19 2 0 7 0 E WHO MCL Chloroform mg L 67 66 3 0 2 0 E WHO MCL Chlorotoluron mg L 15545 48 9 0 03 0 E WHO MCL Chlorpyrifos mg L 2921 88 2 0 03 0 C WHO MCL Chromium mg L 7440 47 3 0 05 0 50 of a b Time Series This table contains all imported time series data Use the combo box at the top to select the desired time series to show in the table below You may add and delete records from the table using the Add and x Delete button located in the bottom left corner of the dialog 6 4 Modeling The Modeling option under the Tools menu provides links to the PHREEQC geochemical modeling utilities PHREEQC provides six options for geochemical calculations Option 1 Calculation of the aqueous equilibrium activities and saturation indices based on a sample analysis Option 2 Calculate pH based on a sample analysis Option 3 Calculate Eh based on a sample analysis Option 4 Calculate bicarbonate and carbonate concentration based on the measured total alkalinity and pH Option 5 Equilibrate with minerals present in the sample Option 6 Basic forward modeling such as mixing samples adding minerals or chemicals to a solution or raising temperature
139. D Match all Parameters Sample Date C Analysis Date Project Zt Find Assign Duplicate Codes Duplicate Samples SAMPLEID 671571994 671571994 re 12 1998 12121998 12121998 ID Sample Date Dup Code Dup Type 3 6715 1994 1 F 10161519394 3 Assign to All Assign to Selected Close Choose one or more parameters from the list of available parameters by placing a check mark in the appropriate box es Only Sample Description and Station Description parameters are available To select all parameters place a checkmark beside Match all parameters Then click the Find button AquaChem will then run a query on the samples in the Active Samples list and locate all samples for which the values of the set of specified parameters are identical Common parameters for this utility are samplelD and date The results will then be shown in the lower half of this dialogue Assigning Duplicate Codes In order to compare duplicate samples using relative percent difference RPD analysis and reporting see Compare Duplicates each duplicate sample must be assigned a duplicate code The duplicate code is stored in the Duplicate_ID field for each sample 2013 Schlumberger Water Services 6 Tools 323 Note Samples that have not been assigned a duplicate code will not be available for sample comparison using RPD analysis To assign a duplicate code to samples e Select the desired samples from the Duplicate Samples list
140. Designing a New Report continued eent E a a Se ease eee dee pends 285 Part 6 6 Tools 299 I Calculators and Converters soraan aE a 300 2 YORJOG a a 316 3 LOOKUP Tables Na T sdeus susdetacsuuauus cuahanessdauaueersaacsouseeee 323 A Modeline ATE E O EA aa ai 325 Calculate Saturation Indices and Activities sesssesessesecscsecsecsesecscsececsesecscsecscsesecsssecscsecessesscecoecessesscsscecsesecseseeses 325 C lculate pH senorna eee aa 325 Example AA SA dea 325 Calculate Eb iman vodiestoeuGeeadecussansenusaecnumoandaseapesentaranuneee senna 325 EQuilibrate with Minera siciliana das 325 POREFO CBS Chunta cad 325 PHREEOCIAOMANCO Alicia tdi ADA AL RAEE AAA A id 325 PRE BOG AICO CUM ane SA E A scrote tensive a once een ae eae eee ae eau Ta Mies 325 PIR EEOC TO WV VOWS corse acho O A a 325 Generate PHT3D TA DUE o a 325 Create INput lesa aaa as 325 General Tao ena 325 SOLOS Data ode 325 Ag iferta Dai 325 O A A A Cae nadia A ula ee coder es 325 Part 7 7 Geochemical Modeling with PHREEQC Basic 350 1 AguaChent Intertace To PH REE QC cise 2scisscncaces Sesvecdessacestesscducuskauveseue ceca 350 Preterentes Tor PREC OG ieee cean se enraiar aa aara EREEREER eaaa aae ai iao TRAGER aa 350 The PHREEQC Thermodynamic Database Link s sseesssecesecessossssseceseceoscecsoscsssoosssssososcscsceoscsssosessseoscoecssececsesessssosssesos 350 2 PHREEOC Window Layout O 352 GOnerak at tido 352 SUPIACE COMPLE ON ta AA AA AAA
141. EA ia 123 C t O A E A A a E E R EN 123 CODY eee E E TA E E E E E data E A T O E 123 Past Ns 123 Re place aan A AS AL EA aN A aaa OENE CEER 123 EI a 123 3 View Menu jq gersedbiveratsvcecenccvececediavscnseusaccecenveaceueudeaeossiwsneueevacncuessusscencsycussausudsensuusunencensssesecseesepienaive 131 Table VieW aia das 131 ETE NA AA A AAA A A area 131 DOT ri AAA AAA A id 131 CONTAMIN INES A E AAA AR 131 Options iaa 131 Optrons ACUC AAA AA AA AOS 131 Options Sample Detallada AAA AAA AAA AAA A A AA 131 OptionseTta ble VE asas 131 Options PIO ES A AAA AAA AA A AAA AAA AAA a 131 Optrons Re POS ls NA NAAA EAT TA AAA era 131 A Fiter Menu mita vues cussuvoscecassa suns cepsuseassunsenaguuacsousatseevaaneuascccunseereeveaacerseuceisers 139 SHOWA a AAA AAA AA AAA AAA 139 TAL a E dolla Mee wae aaa mene TER 139 SHOW ONLY SOCIO CECI a REA SA AS 139 CAI SVC CE horsey Ser ah sass sles ne E vase wars eas E a 139 Invert Selectii Nenana ie AAA ado 139 Select Associated Samples Stations A A A A A A ET 139 Open Selection enine SE A AAA ARS 139 Save SEIS CEU Ni A A A Aca 139 5 Stati ns Samples Ment oia 141 NEW ia E E E EEEE 141 clone Cart e E E A e a eE E A e ea ue Sa e Aa AEE SE 141 Edit e E E E A A e e E E E E A E e dde 141 Delete aa Ea E E E N O E Ada 141 Assien SymMmDO A e aaea eaa a aa ea a aa dunes a a aa aa onesies EE eE Eaa ES ERAS 141 Creating New SymbolS nsnsnsssusensssesses
142. Edit Preview Reports Edit Preview A yy tn gt ad 3 General Report SAMPLEID SAMPLE_DAT LOCATION General Report Ooo Oooo y mg l mal L y C fmal Cl Clima ANA MG ma l 504 S04 mg A EE NA ma l HCOS HCO3 ma l Oooo S y Major Ions mgA C 9 9999 Sum Anions Sum Cations lon Balance N o rr Sum Anions 9 9 aes O y Ratio mgf Mo S y O y y LEA A O a a a es OS ES E Ee AS Sam Anions a E E oe ak A REMO EA a 9 999 p fe 2013 Schlumberger Water Services 298 AquaChem Help This concludes the steps required to design a report Feel free to add new cell values functions parameters etc in order to see the full capabilities of the Report Designer Once you are finished in the Report Designer press Close to return to the main window of AquaChem The newly created Example Report will now be available under Reports in the AquaChem main menu 2013 Schlumberger Water Services 6 6 Tools The Tools menu provides access to the AquaChem data analysis tools including Converters Calculators LookUp Tables and access to the PHREEQC modeling interface The following Calculators and Converters are available Aggregate Samples AquaChem Function Calculate facies Corrosion amp Scaling Decay Calculator Find Missing Major lon Formula Weight Calculator Oxygen Solubility Volume Concentr
143. Form Label and Description for the parameter Click OK and this will return you to the list of parameters Proceed to fill in the required Parameter Details for this parameter If you are adding a Measured Parameter then follow the steps below Select the Measured Parameters category from the combo box in the upper left corner of the dialogue Press the ba button and you will see a Parameter List dialogue Parameter List ME i r440 37 1 r 440 35 2 r440 57 5 r 440 42 85 r 440 39 3 7440 41 7 7440 63 39 r r 25 95 65 440 70 22 Taan AA O ae Select Close Choose a parameter from the list of available parameters to add multiple parameters press the lt Ctrl gt key on your keyboard while you select multiple parameters from the source list You may use the Find option to run a query for a parameter name to see if it is available in the AquaChem chemical database Use the combo box above the parameters list to choose 2013 Schlumberger Water Services 100 AquaChem Help from the various measured parameter categories available in AquaChem Inorganic Organic VOC s etc Press the Select button and the parameter s will be added to your database If the parameter that you want to add is NOT available in this list then Click the button in the lower left corner of the dialogue and a New Database Parameter dialogue as shown to the right will appear Type in the name of your new parameter this m
144. Grid 1 Plot per symbol Set Default Apply OK Cancel After the plot has been created there are two ways to access the Plot Options dialogue e Click View Options from the main menu when a plot window is the active window or e Right mouse click on the centre of the plot window The Plot Options dialogue is typically divided into two major parts the Parameter Series Options and Plot Options The Parameter Series Options portion of the dialogue allows you to set up various parameters of the plot while the Plot Options portion allows you to set up such plot features as the legend symbols title and labels Simply click the button to load the appropriate dialogue Parameters Dialogue Contains information on the parameters series used in the plot axis labels and font options axis titles and ranges and toggles to turn the plot gridlines or axis ticks on off Title Dialogue Contains options for plot title position and font size Symbols Dialogue Contains options for symbols used in the plot proportional symbol options etc Legend Dialogue Contains options for displaying a plot legend legend title and display features Labels Dialogue Contains options for displaying and customizing symbol labels Format Axis Dialogue Contains options for customizing the axis values and appearance 2013 Schlumberger Water Services 4 Plots 163 Annotations Dialogue Contains the options for adding one or
145. H E Temp m Sample_Depth Sem EE O d mg Cond I g cm3 Cr may a A F T 4 Density d Dissolved_Ospgen Eh ee E O place Fe Double click in the grid cell under the Aquachem column and a combo box will appear listing all of the available parameters in your AquaChem database Select the appropriate parameter to match to the import Source File column This will correctly link the parameters in the source file to the parameter names in the AquaChem database template If the parameter to be imported is not included in the database it may be created prior to importing Select lt create gt from the available list An AquaChem database parameter will be created for every Import parameter that has been mapped to lt create gt when you click the Next button You will be prompted to enter the required information for each parameter to be created in such way Repeat this step for each parameter in your source file which has not been correctly mapped to an AquaChem database parameter Hint If the field names in the file are identical to the field names in the AquaChem database template file the parameters will be mapped automatically to the AquaChem column Therefore if you format your source file correctly prior to importing you can save some time in this step AquaChem allows you to import concentrations in the units which may be different from the ones specified for this parameter in the database These values will be converted
146. Health Canada http www hc sc gc ca hecs sesc water dwgsup htm To create a new water quality standard follow the steps below If you have not already done so open the File Preferences dialog and select the Standards Import option Press the button in the upper right corner to access the Water Quality Standards properties dialogue as shown below Water Quality Standards xj Name SEPA Primary DWS Reference WAL http A epa gor sabewater mcl html Tear Approved 2006 Levels Click the New button to create a new standard O 2013 Schlumberger Water Services 3 AquaChem Menu Commands 119 Water Quality Standards xj Name Reference UAL Year Approved Levels Delete New Close A blank Water Quality Standards dialog will load shown above Here you can Enter the name for this new set of standards Enter a reference for the new set of standards Enter a URL for the set of standards Enter the year that the standards were approved Enter guideline levels for the new set of standards see above for more information Once finished click the Close button Under the Water Quality Standards tab select the new standards from the Water Quality Standards combo box shown in the image below Below that select a guideline level from the Level combobox There are two ways to enter parameters and assign guideline levels the values can be entered manually or the data can be imported from a file
147. OW 2 Miw 1 96 16 OW 2 93 Na Ca C1 504 6 5 1993 OW 2 Sampling Date 7 28 1996 17 OW 2 94 Na Ca C1 504 6 12 1994 OW 2 18 OW 2 95 Na Ca C1 504 7 21 1995 OW 2 19 OW 2 96 Na Ca C1 504 7 24 1996 OW 2 20 OW 2 97 Na Ca Cl SO4 6 1 1997 OW 2 21 OW 2 98 Na Ca C1 504 7 24 1998 OW 2 22 OW 4 92 Ca SO4 7 15 1992 Ow 4 23 OW 4 93 Ca SO4 5 25 1993 Ow 4 24 OW 4 94 Ca 504 5 23 1994 OW 4 Measured Calculated Modeled te Serr AA ae Parameter Group k all gt y M Exceeds MCL 27 OW 4 97 Ca SO4 5 15 1997 Ow 4 Parameter Unit 28 O w 4 98 1 Ca 504 7112 1998 Ow 4 Measured Hardness mgl 29 Ow 4 98 2 CaSO4 7 12 1998 Ow 4 Flow Rate gpm 30 Ow 4 98 3 Na Mg Ca 4l 7 12 1998 OW 4 Temperature 1E Depth of Sampling poin m a aj aj Analysis Date Sample is representative for this site The following section summarizes the features of each of the main AquaChem windows Active Samples Stations Window AquaChem follows a database hierarchy of stations followed by samples This means that each sample must have a corresponding station When you create a new sample a corresponding station must be assigned to it The Active Sample Stations window contains summarized information about every active sample and station in the database the fields in this window are read only which means that fields in this window cannot be edited This window contains two tabs Stations and 2013 Schlumberger Water Services 8 AquaChem Help Samples C
148. PHREEQC executable file If you are using PHREEQC I the file is called phreeqci exe If you are using PHREEQC for Windows the file is called phreegc exe Please point this to the appropriate folder on your system where the respective installation resides PHREEQC Interactive When you select the PHREEQC Advanced option from the Tools gt Modeling menu this will load the USGS s PHREEQC Interactive Windows Interface provided that this component was successfully installed during your AquaChem installation An example of the PHREEQC window is shown below O 2013 Schlumberger Water Services 336 AquaChem Help PHREEGC Interactive PHRin tmp Iof E File Edit View Options Window Help xj Os P6e 8LA 0 Forward and inverse modeling QF Ge lt gt A K I mi a E SOLUTION 10 10 os Input files units mar l 2 14 PHRin tmp pH 0 00 H E Simulation 1 pe 4 000 J Simulation 2 temp 14 Li 0 085 Ma 50 E 2 Ca 56 Mey 19 Fe 0 3 Mn 0 29 Cl 46 E 365 a1 15 Alkalinity 463 as Heoas SELECTED OUTPUT file D AquaChem40 PHRSe lout tmp simulation false state false 30 lution true distance false time false Input My Errors arrings cal pa en true E You may select individual or multiple samples in your active samples list Any sample s which is are selected will be used as initial solution s when you load the PHREEQC I program You may then use the full features that PHREEQC I has to offer
149. PHREEQC input and output files will be saved in your AquaChem installation folder default is C Program Files AquaChem Once you are finished click Save then Close You are now ready to run PHREEQC 7 1 2 The PHREEQC Thermodynamic Database Link One of the biggest advantages of the AquaChem PHREEQC interface is the direct link between the two databases of these programs The link allows you to use samples from the AquaChem database and read them into the PHREEQC input data file In order to let AquaChem know which database parameter matches which PHREEQC element some minor modifications have been made to each of the thermodynamic databases included with AquaChem The link between AquaChem and the thermodynamic databases is established by adding the AquaChem parameter name as a comment for each matching parameter in the Masterspecies section of the database file Each comment is preceded by a character to flag the AquaChem parameter descriptor For example the following lines are taken from the Masterspecies section of the phreeqc dat file Ca Ca 2 0 0 Ca 40 08 CA Mg Mg 2 0 0 Mg 24 312 MG Na Na 0 0 Na 22 9898 NA K K 0 0 K 39 102 K Fe Fe 2 0 0 Fe 55 847 FE Fe 2 Fe 2 0 0 Fe Fe 3 Fe 3 2 0 Fe Mn Mn 2 0 0 Mn 54 938 FMN These modifications have already been defined for each of the thermodynamic database files provided with AquaChem You have to redefine this only if you change the thermodynamic database Please be aware that i
150. PHREEQC related files You must specify the locations of the PHREEQC Thermodynamic Database phreeqc dat and the PHREEQC Executable phreeqc exe files These files are required for running PHREEQC simulations 2013 Schlumberger Water Services 108 AquaChem Help r Database l e Aliases Calculations Thermodynamic database Chemicals Master Table D Documents AquaChem PHREEQC phreeqe dat a Database Parameters PHREEOC Executable Database Info D Program Files x86 AquaChem PHREEQC exe El General Executable for USGS Graphical User Interface PHREEGCI or PHREEGC for Windows Holding Times Configuration D Program FilestUSGS Phreegc Interactive 2 12 5 phreeqci exe El PHREEGC Website Parameter Groups Match PHREEGC to Database Parameters Plots Element Master Species AquaChem Parameter QC Metadata H H Ranges H 0 He Standards Configure H 1 H Standards Import E e Thermometers Q H20 o 0 02 02 H20 Ca Ca 2 Ca Mag Mg 2 Mg Na Na Na K K K Fe Fe 2 Fe_diss Fe 2 Fe 2 Fe 3 Fe 3 Mn Mn 2 Mn_diss Mn 2 Mn 2 Mn 3 Mn 3 Al Al 3 Al_diss Ba Ba 2 Ba Sr Sr 2 Si H4si04 Si Pe Save Close Press ES button beside the Thermodynamic Database field and select the path and filename from the PHREEGC Thermodynamic Database dialogue From this dialogue select either phreeqc dat Wateq4f dat Pitzer dat Minteg dat or Minteg v4 dat These files are installed under My Documents 1 AquaChem
151. Srna lt Al Chee a ft coz ql O13 Initial Volume liter E Temperature C 25 0 Gas Phase Assemblage xl During a reaction equilibrate gas phase with solutions Save Solution The Gas Phase option will equlibriate the solution with only those gases which are defined in the simulation However gases may be specified with a partial pressure equal to zero at the start of the simulation In this case no moles of that component will be present initially but some gases may evolve during a reaction simulation such as oxidation of organic material As a result the partial pressure of all gases included in the gas phase stays constant and the excess gas is removed from the solution as the gas bubbles Pressure calculations are computed using the ideal gas law PV nRT where P defined pressure V volume n number of moles of the gas R universal gas constant T temperature AquaChem provides a list of available gases to choose from and allows you to easily add multiple gases to the Gas Phase Assemblage To add a gas phase assemblage to the simulation 2013 Schlumberger Water Services 7 Geochemical Modeling with PHREEQC Basic 365 Click un Under the Gas Phase field double click in the first empty cell and a combo box with a El button will appear listing the available items Select the gas you need and press lt Enter gt on your keyboard The gas will appear in the grid Enter a partia
152. TE You must have at least one pre defined station in your database before creating a new sample Therefore when you create a new database you must first create a minimum of one station then you may create a new sample and Assign this station to this new sample To add sample data click with your mouse in the input fields and type in the required data Click the Save button at the bottom of the details window to add the new record to your database Clone Creates a duplicate sample or station In this procedure only the potentially common data among different samples such as sampling data station etc are copied Cloning samples can be an efficient way of creating multiple samples belonging to the same sampling event Edit Opens the Sample Station Details window for the selected sample or station O 2013 Schlumberger Water Services 3 AquaChem Menu Commands 143 Delete Deletes the selected sample or station Assign Symbol The Assign Symbol option allows you to assign symbols to your samples This option is only available when you are in Samples mode To assign symbols to samples Select the desired sample s in your active list From the main menu select Samples gt Assign Symbol The Assign Symbol dialogue will appear and provide a list of the available symbol names and the corresponding symbols Assign Symbol z Dl dp 0d a a a Hs Oa ll e vi wi ll i wi i wi Choose one symbol from this l
153. This can be easily done using the AguaChem UTM conversion tool see UTM Conversion To export data to KML file format select File gt Export gt KML File from the main menu The Export to KML File dialog will appear on your screen 2013 Schlumberger Water Services AquaChem Help Export to KML file x FileName oo El 8 8 x Export Close The Export to KML file dialog consists of three tabs Data Options Preview Data Select the button located beside the Filename field The Export Data dialog box will appear where you can specify the desired destination folder and file name for the KML file Use the Ed button to add parameters to the KML file When selected the Parameters dialog box will load where you can select one or more parameters in the AquaChem database Please note Coord_Long Coord_Lat and Station ID are required paramters and are selected by default These parameters cannot be removed If you wish to export sample data be sure to add the Sample ID parameter Options The Options tab provides several export options for displaying data in Google Earth O 2013 Schlumberger Water Services 3 AquaChem Menu Commands Places Title DAD ocuments 4 qualhernD ema aq Map symbol tad cross Symbol Size li e Show Label Station Export Close Choose the desired station symbology from the Map Symbol combo box When the KML file is opened in Google Earth each station will be
154. User s Manual paroles Plots Reports Tools Window Help YA dE X A SEE ed 158 6 130 0 152 6 144 0 145 0 126 0 463 0 gt lt 2 5020 gt 454 0 2 498 0 lt 2 4730 3460 lt 2 5805 3510 2 601 0 140 4 140 1983 2 tt me S NatK HCO3 _ Aquathem A Professional Application for Water Quality Data Analysis Plotting Reporting and Modeling AquaChem Help Table of Contents Part 1 Vv OAU Bb U N P N Part Part 3 Foreword 0 1 Introduction to AquaChem 1 instalineAguachem dorsen a a aa AA 1 Unmstaline Agdu achem seruan N T EE E E E EE 3 in Propram EID a E EO 3 On Line Hel RA daa 4 Startine Aqu uaCchem soarana A E A E 4 AquaChem interface Layout as 6 A u ICchem Toolbar ia Es 15 2 Getting Started 17 Creatine a New Database cada ds 17 Importing Data ada di A AA A AA ta 20 Assigning IMD Si o 24 Creatine Plots adan ad 29 PlOTOPLtIONS uri di 29 Printing PIOUS ia AA AAA AA AAA 29 Exporting Plots as Graphics Files siscciscbicscaseisacicecservavcaisdavasssssenssastacersvecsosvedssasndiee seesavavensicdedevedssaandasdossbosacveusedenuenceeuadeans 29 Creatine Reports Adara NAAA ANA AA AAA 37 Parameters tab Vara RDNS SEAL A Aa 37 Saving RE DOMES sonrie VOR EEE AAA AAA 37 Printing Reports accorsenu retede neds EA EA ARANA AAA AAA AA ViA 37 3 AquaChem Menu Commands 43 FE Men aaa 43 NEWW aaa A id 43 Open da e N vocal da ICO E E o ECU tens c
155. Water Services 110 AquaChem Help Symbol Font wHI_Symbol El NOTE The symbols can be defined for samples through the Plots gt Define Symbol or Line dialogue Plot Title Options This frame includes settings for the automatic plot titling option When a new Pie Radial or Stiff plot is created with your samples the plots will automatically be titled with the descriptive fields parameters listed here You can specify which parameters you would like to be utilized when using the automatic title option He Separator Sample Date StationlD To do so click the ba or x button to add or remove parameters To change existing fields simply double click in the field and choose a new parameter from the combo box The parameter order can be arranged using the up and down buttons Once you are satisfied with the parameters you must specify a Field Separator This will be the character that separates the parameters in the title of the plot You can use any character as the field separator however the most common are a space hyphen comma or a semi colon Based on these preferences all new Pie Radial and Stiff plots will be titled with the unique descriptive parameters for the individual sample Using these parameters above you can see an example of a Pie Plot which is created with the automatic title option 2013 Schlumberger Water Services 3 AquaChem Menu Commands 111 site Pie Sample M W 1 92 3 a O x
156. Water Standards This table contains all of the water quality standards and guidelines for the current database e Time Series This allows you to select and view any table of time series data that you have imported e Browse Database This allows you to browse through the entire AquaChem database and view any table Modeling AquaChem has a built in link to the PHREEQC geochemical modeling program that is capable of creating one or more solutions from the water quality samples in your AquaChem database The Modeling option under the Tools menu prowdes links to the various options for PHREEQC The following is a brief introduction to the modeling features included with AquaChem For more details please see Chapter 6 and 7 Calculate Saturation Indices and Activities This command will run PHREEQC for the samples selected in your active list PHREEQC will calculate saturation indices and activities for those parameters which are defined in your database those parameters listed in the Modeled Parameters tab The results will automatically be saved back to the Sample Details table for the selected samples e Calculate pH this allows you to calculate the pH for the selected samples The simulation is based on the assumption that the solution is in equilibrium with a carbonate mineral This utility may be used to estimate the pH in the case where a measured pH value is not available However this is calculated based on the assumption that the
157. a ClSO4 Na Ca ClSO4 Na Ca C1 504 Ca 504 Ca 504 Ca 504 8 1 1998 Mw 1 8 8 1992 Mw 3 6 8 1993 Mw 3 6 15 1994 Mw 3 7725 1995 Mw 3 8 2 1996 Mw 3 6 6 1997 Mw 3 7 30 1998 Mw 3 8 1 1992 OW 2 6 5 1993 Ow 2 6 12 1994 OW 2 772171995 OW 2 7 24 1996 OW 2 6 1 1997 Ow 2 7 24 1998 Ow 2 7115 1992 OW 4 5 25 1993 OW 4 5 23 1994 OW 4 6 12 1995 OW 4 lt NE 7 25 1996 OW 4 Piper Plot 27 OW 4 97 5 15 1997 OW 4 HH Identify Plot Data The Identify option allows you to link the plotted data to the samples in the active list This allows you to click on a point in the graph and view the corresponding sample in the active list This is useful when you hawe a large number of samples plotted on one plot and you want to identify outliers There are three options available for selecting and identifying points on a plot None Selected Plot and All Plots The default mode to identify points is on All Plots this means that all data points on all plots are linked to the database These three options are described below None If you click on a plot no samples will be highlighted The data points on the graphs are not linked to the database which means that samples are not identified When you have several open graphs and a large database with many samples it may be convenient to have no link between the graphs and the database in order to increase the speed of the various AquaChem operations Selected Plot Only the data points in t
158. a Plot window displaying the selected plot for all or selected samples in the Active Samples List An example below shows a plot window containing a Piper plot O 2013 Schlumberger Water Services ta AquaChem Help BN Piper 1 l z Oj xj Piper Plot Any samples selected in the Active List will be highlighted on the Piper plot Shapes and sizes of the symbols can be modified and the plot options can be adjusted to show just the selected samples or all the current active samples available in your database In certain plots the data points may be labeled It is important to remember that the data plotted on all open plots are directly linked to the database samples Any changes to the data are immediately reflected in each of the open graphs Clicking a data point on the graph will highlight the corresponding sample in the Active samples list window the corresponding data point in all other open plot windows will also be highlighted This can be effective for identifying outlier points on the plot Similarly selecting a sample in the active list will highlight the corresponding data point on all open graphs Changing the number of samples in the active list automatically updates ALL open plots For more details on the various Plots and their respective options please refer to Chapter 4 Plots Table View The Table View window is loaded when you select View gt Table View from the main menu You can then load any of the previ
159. a om The report window for user defined reports as shown in the figure above has a few more options available at the top and bottom of the report window yg ti a lA The Scroll arrows are only available when you have a report that contains multiple pages The page count shows the current page number out of the total number of pages available O 2013 Schlumberger Water Services 284 AquaChem Help The Zoom magnifying button allows you to change the zoom size of the window When you press the down arrow beside the magnifying glass you will see several window size options Simply choose the desired zoom size and the preview window should be automatically refreshed The Print button sends the reports for all selected samples to the printer Show fields ol gt Close The Show fields option is only available if the Report is linked to a printing template done using the Report Designer To enable this option place a check mark in this box You will then see the following dialogue appear in the middle of your display to the left of the prevew window In these fields you can enter the appropriate descriptive information that should appear in the template As the information is entered the report preview window should be automatically updated W Show fields The Scroll arrows on the bottom of the report window are only available when only one sample is selected They allow you to scroll through the entire datas
160. a separate tab in the Sample Details window For more details on the Modeled Parameters and PHREEQC modeling please refer to Chapter Tools section and Geochemical Modeling with PHREEQC Basic section Database Parameters For each Parameter category you will see a list of parameters belonging to that category appearing on the left side on the right side you will see the description and details for each parameter as shown below 2013 Schlumberger Water Services MOS AquaChem Help iojxi Aliases Calculations Measured Parameters y Dac amde Doa Chemicals Master Table Seach 0000 Database Parameters Acetone Holding Times Configuration C3H60 58 08 Parameter Groups 0 pg L CAS Registry Numb 67 64 1 User Code Format Auto Fraction N Standards Configure Source Lab code o MAX lt 4M Standards Import A Thermometers InfoLink AS_F Par Extraction Tim 7 hd AS_N AZOBENZENE Export Update Calculate Fi F B_N Mandatory parameters BA_F BA N Parameter statistics BBP BDCME BE_F BE_N BECEM BHCALPHA BHCBETA BHCDELTA BHOGAMMA BIF BI_N BIS2CEE BIS2CIE BIS2EHP BPPE4 BRBZ BRCLME BRME gt gauge x At the bottom of the Parameters list you will see several buttons The function of each button in order from left to right is as follows Move to top moves a parameter to the top of the list Bl Move up move the parameter up El Move
161. aChem Menu Commands 69 Export to isual Modflow To File Type Start Date 9 42920101 Target Time Unit days Stations Depth versus Export Close Select the Start Date Select the Target Time Unit Select the stations you wish to export by checking the boxes beside them Select the parameters you wish to export by checking the boxes beside them This format is only practical ifa Depth parameter value is available in your database After selecting all desired information the observation name is concatenated with the station code and depth in the resulting destination file Once you have specified the necessary settings click the Export button to proceed and generate the export file Press the Close button to close this dialogue and return to the main AquaChem window KML File This option allows you to export Station coordinates and associated parameter data to KML file a file format supported by various geobrowsers such as Google Earth When a KML file is imported into Google Earth each station is projected on a 3D globe as a single point symbol Associated sample data may be viewed in a pop up information box for each station Note KML format requires station locations in geographic coordinates e g latitude and longitude Therefore if your station coordinates are currently expressed in a projected coordinates system e g UTM you must convert them to geographic coordinates e g Lat Long
162. abase For more details please refer to Chapter 6 Tools PHREEQC Interface AquaChem includes a direct link to the USGS modeling program PHREEQC version 2 12 You may also run the USGS graphical user interfaces PHREEQCI or PHREEQC for Windows giving access to more advanced options which are not available through the AquaChem interface For more details on PHREEQC and modelling please refer to Chapter 7 1 7 AquaChem Toolbar This section describes each of the items in the AquaChem toolbar Most toolbar buttons are context sensitive and react according to the active AquaChem window or dialogue If there are no options available for the selected window or dialogue the toolbar icons may become grey and inactive The AquaChem toolbar is shown below As 0 B AFXJA SL ERBEEs 4 For a short description of each item in the toolbar place your mouse pointer over an icon and a hint will pop up The function of each toolbar item is described below New button creates a new database only available if no other database is open al Open button opens a database only available if no other database is open I Save button saves the current database file Print button prints a plot table or a report Copy button copies currently selected data or copies a plot to the Windows Clipboard 2 Cut button cuts currently selected data O 2013 Schlumberger Water Services a6 AquaChem Help a gt Edit
163. abase template If the parameter names are different AquaChem will not recognize the data for these parameters when you attempt to import them and you will need to match the fields manually Optionally the standard to be imported may contain the CAS registry number per substance allowing to match this unique code against the CAS registry numbers for the database parameters resulting in a more efficient detection of parameters NOTE Do nat include headers in the text file The first line in your text file should be the first available parameter for which you have a guideline level To import the water quality standards using a text or excel file Click the button beside the Import water quality standards from File field for the filename The following dialogue will then appear Import Water Quality Standards Look ir 4 WO Standards d E Fe CCME_ Guidelines a Health_Canada My Recent ODWS Documents PIDO E USEPA Primary Guidelines i USEPA Secondary Guidelines Desktop WHO_Guidelines oO BBE My Documents er My Computer e File name la e hy A etiwork Files of tupe fan files A Cancel Placez Open az read only 2 2013 Schlumberger Water Services 3 AquaChem Menu Commands 121 Locate the source file on your computer then click Open After you load the file the dialogue will be refreshed The grid is divided into two sections grey fields and white fields The grey field
164. ace element together with major ions Finally you may also enter parameter operators and functions e g Na K or Na Cl to do this simply enter Na K for example in 2013 Schlumberger Water Services 208 AquaChem Help the parameter field manually and press Apply However multiple parameters e g Na CI are not accepted Both the Cations and Anions frames also contain a Label field for each parameter This allows customization of the parameter labels on the plot diagram For example the parameter Ca can be edited in the Label field to displayed as Calcium Plot frame Use the ES link buttons in this frame to modify the options such as Title to include a title and adjust its font position and alignment Annotation add annotation on the plot and adjust its font and alignment Legend check this on to display a legend and then adjust the font number of columns and display options Symbols adjust the symbol used the size and color option to display only the selected sample option to scale symbols Please note when you scale symbols only the symbols on the Diamond of the Piper Plot will be scaled not the individual triangles Labels check this on to display labels and then select the label its font position etc Then there are some additional options including Labeled Ticks these are the axis labels and provides options for changing the font style size etc Axis Titles option to adjust the font
165. acies is not necessary since the facies expression is calculated automatically when importing data or when entering or modifying data in the Sample Details window However in some cases the chemical composition of a sample might change without having this change reflected by the water facies For example the facies expression is not updated for all samples entered or modified in the Table View Additionally there are a few commands allowing to change the chemistry of a sample without passing by the sample screen such as using the Replace Multiply function marking extreme values as outliers using the Outlier Tests or calculating the HCO3 and CO3 concentrations from the measured alkalinity For these cases the water facies may be synchronized manually with the chemical composition using the Calculate facies command Recalculation of the water facies expression may be necessary after modifying the way for calculating the water facies expression Corrosion 8 Scaling O 2013 Schlumberger Water Services 312 Aquachem Help Corrosion and scaling of well equipment count among the most common concerns in water management Various methods have been developed to predict the tendency of the ground or surface water to precipitate minerals or to corrode metal pipes The most commonly used method is the Langelier Saturation Index LSI The Ryznar Stability Index RSI is closely related to the LSI Both indexes are based on the following parameters Temp
166. age is in equilibrium with a solution of a fixed composition This approach is chosen if the type of water in the aquifer is known E g to model an aquifer in contact with seawater make sure that your model contains a seawater sample and specify this sample within the Exchange assemblage is defined to e in equilibrium with solution option Option 1 AquaChem provides a list of available exchanger ions to choose from and allows you to easily add several ions to the Exchange Assemblage To add an ion s to the Exchange Assemblage Click r Under the Exchanger field double click in the first empty cell and a combo box with a E button will appear listing the available items Select the ion you need and press lt Enter gt on your keyboard The ion will appear in the grid Enter the Amount in Mols for each ion in the Exchanger column In order to estimate the amount of exchangeable cations you may use the Aquifer Properties Calculator described above To remove an ion from the Exchange Assemblage click on the ion you would like to remove and then press the x button Option 2 You may specify that the Exchange assemblage is defined to be in equilibrium with a solution For example if you consider that the exchange takes place on a marine clay define seawater as a solution and select this solution in the Implicit option as the water the exchange material is in equilibrium with Simply enter a solution number in the appropriate field
167. alc 1 Basic Tolerance Interval Method AL 1 Ka i 1l Al Tolerance factor oa y x a a std dev y Mean A II in 1 n total number of quantifiable samples AL Calc 2 Cohen s Method Use AL CALC 1 Replace non detet with Use AL CALCI POL 2 Use AL CALC 2 2013 Schlumberger Water Services 8 Appendices 387 x mean as in AL Calc1 see above K tolerance factor from table 1 a std dev as in AL Calc1 see above n total number of quantifiable samples m total number of samples m n total number of non detects h m n m corr factor 1 nmo corr factor 2 iz POLY cr ot Obtain e from Correction for Non detects table Ena Feli POL car jf 2 z 4 don da telx POL Description of Acronyms AL Alert Level an early warning indicator of a potential violation of a water quality standard at the applicable point of compliance AQL Aquifer Quality Limit a maximum concentration of a constituent allowed in an aquifer at the point of compliance Synonymous with AWQS AWQS Aquifer Water Quality Standards numeric water quality standards MCL Maximum Contaminant Level the maximum permissible level of a contaminant in water MDL Method Detection Limit the minimum concentration of a constituent that can be measured and reported with a 99 percent confidence that the true value is greater than zero in a given matrix containing the analyte
168. aling This tool estimates a samples tendency for scaling or corrosion e Decay Calculator This tool allows you to calculate the degradation of a species by a first order reaction aC dt You may choose to calculate e Concentration after a specified amount of time e Time to reach a specified concentration e Estimate half life from given measurement concentration values AquaChem includes half lives for more than 300 species for physical phases including air soil groundwater and surface water These half lives are taken from the following reference Ph Howard et al 1991 Handbook of Environmental Degradation Rates e Find Missing Major lon This tool helps you to fill in data for missing cations or anions using the charge balance and existing measured values for other ions for the sample e Formula Weight Calculator This tool helps you to calculate the formula weight based on a user defined formula e Oxygen solubility This command allows to calculate the theoretic solubility of oxygen based on the temperature and elevations of using the American Society of Civil Engineers formula e Volume Concentration Converter This converter is used for samples with measured organic chemicals It allows you to convert measured concentrations in ppm by volume ppmV to mg m3 at a specified temperature e Retardation This tool allows you to calculate the retardation coefficient by entering your porosity organic content and the K
169. allowing you to quickly locate a parameter In addition some reports allow you to choose from several parameter categories which are available in the combo box at the top of the Parameters dialogue Once you are finished press the Close button to close this dialogue When the Set Default button is pressed the current parameter settings Set Default will be used as the default parameter settings for all new reports for the selected report type The Select sample button loads your list of active samples and allows you to select a sample for the Report Double click on the desired sample to load this into the Report options A generic report window is shown below O 2013 Schlumberger Water Services 5 Reports 235 j Water Quality MW 1 92 l O xj Sample M w 1 8 15 1992 P Parameter Unt Value US ERA Primary Drinking Water Regulations 2004 MCLG 1 TDS mg l 726 504 mg l 550 As diss ug 15 10 Ba may 0 8 2 Fe_diss mg l 0 96 Hq diss ug 10 2 Mr_diss mgl 0 6 E Benzene ug al 5 TCE ugr 9 5 Vinyl chloride ug 1 2 ERA MCL 2 EPA MCL 3 HO MCL 4 HLTHEND E aj Pririt Save Refresh Close In some Report windows you will find the following buttons T a a a The scroll buttons allow you to generate a Report for other samples in your active list These buttons can be found on the bottom of the Report window The function of these buttons in order from l
170. alogue you may select a station directly from the list or if you have a long list of stations the Find E feature at the top of this window can be helpful Simply enter the Station ID or any other parameter from the station you are looking for into the Find field and press the Find icon to run a search for this expression If this expression might be found in several fields of the station table then you might want to choose a category from the combo box beside this field in order to narrow down the fields which are searched by the query Once you have located the desired station for this sample press the Assign button at the bottom of this dialogue and this will return you to the Sample Details window When you are finished in the Sample Details window press the Save button at the bottom to save new data and or changes to your database Once you are finished press Close to return to the Active List The data under the Station tab is read only and as such cannot be edited The Station tab contains information on the station which corresponds to the current sample To edit the station parameters open the Station Details Window as described in the next section Note that in the Sample Details section fields with a defined length of greater than 100 characters will appear as a multiline field to make long texts such as comments readable Also the text fields in the Sample Details section may contain hyperlinks or file names Double clickin
171. alogue is seen below simulation hi S Step FH Solutions Description E Enter Mis description Equilibrium Phases Exchange Assembla Solution Pat save Solution as z Gas Assemblage if 0 1 Le Surface Pix To simulate mixing multiple samples together you must first specify at least two solutions for the PHREEQC simulation To add a solution to the mixture Click T to add a new line to the grid under the Solution header Type in a Solution number in the same cell Click on the first line in the grid under the Part header and type the proportion of the solution you would like to add to the mixture e g 3 parts of Solution 1 and 4 parts of Solution 2 The solutions will be automatically added to the input file Note that if you want to simulate several mixing proportions between two samples each mix must be conducted in a separate simulation step as otherwise only the first mix definition will be executed Each mixed solution has a unique Mix number and Description To re use the simulated mixed sample in a later step simply enter a solution number beside the Save Solution as field 7 3 8 Reactions The Reactions simulation options are used to dissolve or precipitate a specified amount of a mineral or formula To access these options you need to add a Reaction as a Step and then access the Reactions O 2013 Schlumberger Water Services 372 AquaChem Help options Below is an example of the Reaction dialogue
172. ame user interface used for the transport engines such as MT3DMS and RT3D This has the following drawbacks typically when using PHT3D your model will be comprised of many more species than was the case with the former transport engines Also PHT3D only accepts special units and solutions require special conditions such as perfect ion balance total inorganic carbon entry instead of alkalinity etc Therefore laboratory results have to be transformed before the data may be used in PHT3D To facilitate an efficient workflow Visual MODFLOW includes an import feature which allows the user to import solutions minerals gas composition and exchanger composition into a selected set of cells AquaChem in turn allows for export of the information stored in its database into the format that can be imported into Visual MODFLOW Typically a PHT3D model is comprised of the following elements initial composition of water in the aquifer composition of inflowing infiltrating or injected water properties of the aquifer mineralogical composition amount and initial composition of exchanger places and gas composition The operations described below are required to transform laboratory results into PHT3D ready input Solutions All units must be expressed in mol l plus there must be a perfect ion balance between anions and cations This is achieved by first running a PHREEQC simulation and allowing an automatic charge adjustment typically on an element wh
173. ample Depth for one or more samples in your database You may then plot the Depth on the Y Axis against any measured parameter on the X Axis X Axis and Y Axis frames Click the button beside the Parameter field in the X Axis frame to select the parameter to be plotted on the x axis The parameter for the y axis frame is Depth and cannot be changed Select the units for the x axis parameter using the Unit combo box in the X Axis frame The unit for the y axis depends on the Depth parameter unit in the database and cannot be changed in this dialogue Click the button beside Format in the XAxis and Y Axis frames to access their respective settings dialogues Plot frame Click the button beside Title Symbols Lines Legend and Labels to access their respective settings dialogues The Legend and Labels features must be activated the box beside them must be checked before their dialogues can be loaded Check the box beside Show Grid to display the gridlines 2013 Schlumberger Water Services 4 Plots 189 Detection summary The Detection Summary plot is used to visualize the relative proportions of samples above the specified water quality standards The plot shows a summary bar for every parameter specifying the percentage of values where the contaminant has not been detected where it has been detected but is below the water quality standard and the percentage of samples exceeding the water quality standard Below is the Dete
174. amples Menu This menu is automatically updated to reflect the current context sample or station of the records list in AquaChem If the Samples tab is selected in your list or if you have a Sample Details window active then this menu item will show as Samples If the Stations tab is selected in your list or if you have a Station Details window active then this menu item will show as Stations Each of the Stations Samples menu item is explained below New This item allows you to create a new sample or a new station When you select Stations gt New you will see the a Station Details window fp Station Details Station 0 A Oj x Parameter Unt Vale ooo Station ID Station Name Geology Lithology Well Depth G Oo Save Cloze To add station data click with your mouse in the input fields and type in the required data Use the lt Enter gt key to accept the value and advance to the cell below Click the Save button at the bottom of the details window to add the new record to your database When you select Samples gt New you will see a blank Sample Details window O 2013 Schlumberger Water Services 142 AquaChem Help Sample Details Sample 0 pe o x sample Station a E e Protect Sample is representative for this site Measured Calculated Modeled Parameter Group Show analysed values only Parameter Unit Yale mel ajaja aj EEN NO
175. an be calculated as follows A A 2y parta M 2 A EE M var 5 The calculated ranks M1 and M2 are projected on the ranked slope data If the respective interval contains the zero value the Null Hypothesis of non trend is accepted The Output of Aquachem includes the Median slope the variance S M1 M2 as well as their respective slopes Both Hypothesis Increasing trend and Decreasing trend are tested according to the specified probability and the result reported in the result table shown below 2013 Schlumberger Water Services 8 Appendices 381 Trend analysis Method Sen s test ha Parameter Cs mgl Confidence q one sided E Data Plat Results 30 Number of datapoints 435 Number of slopes 0 50 Median slope Sen s slope estimate 3141 667 variance of 5 171 39584 Rank M1 41171 904 3 3333 Lower confidence level of slopes Me 263 6016 Rank M2 63 607 6 1 00 Upper confidence level of slopes Result Hypothesis of increasing trend rejected Hypothesis of decreasing trend rejected Cancel Gibbons R D 1995 Statistical Methods for Groundwater Monitoring p 175 For more details on the Sen s test please see the reference below Mann Kendall Test The Mann Kendall test is a trend estimator that can be used to prove if contaminant concentrations are significantly diminishing or rising over time For this test there are no distributional assumptions and missing data non detects o
176. an chose what statistics to perform Select the Statistics tab Statistics tab The Statistics tab allows you to select the summary statistics that will be performed on the data for the parameters you selected in the previous tab 2013 Schlumberger Water Services 2 Getting Started so MAA blar MIN Min MEAN Mean QUANT Perc 10 QUANT Perc 90 HM EXC Number of Exceedences Number of Mondetect Bla x For this example leave the statistics that are selected by default however if you wish to add more statistics you can do so in the same manner as adding parameters Selecting certain statistics will require you to enter additional information For example when selecting the Quantile statistic QUANT you will need to enter the percentage of the quantile When you are finished move on to the Options tab Options tab This tab allows you to select the output orientation parameters as rows statistics as columns or parameters as columns statistics as rows as well as providing you with the option to Break by symbol If this option is selected the summary report will be generated for every group of samples that bear the same symbol e every station in this example O 2013 Schlumberger Water Services o AquaChem Help Statistics Standard A For this example check the box beside Break by symbol and mowe on to the Data tab This will create separate statistics for all samples assigned to the same
177. an ee ra do EREA EE 43 Close sgannan sa 47 SAVE Database coat ceca ena e a e AS A ES EEEO AE Ea adan 47 Save as Template AA AAA AAA 47 Import a A 47 Sample SITIO as 47 WA NSS SONS DI AS A ib 43 Export ss a A A A A a a ES 43 Mg a A A A i n 43 o A deeecnn ce a nao e den ea wun We ee See acces a udu tte eg wet weet a Sea a Pesta ens epee 64 Data A A O nettles 43 MODELO Wi sd do dd Oo 68 A A A A A AN 69 A A A O ORE Se A 43 Print a uv si pute seta eis epics cas a E Uaa Ehee ab ues ete uneeresvecenuubaresccal ca sue duces veevausescauhaceuaesaees 43 Template DOTA ds 73 Template DesignerlNtera Cesi e e A AA NA 43 template Designer Control Seente oes a Nas Scene a a ecw e a a a a a ees 43 2013 Schlumberger Water Services Contents Creatine New Templates Exati pl sisi RAS AA ADA 43 Database nr UREA Iii 43 Alia SeS IN Roa 43 CAICOS A SOS 43 Chemicals Master Table oa SA AAA AAA 43 Database Parameters ensien AE EEA EE EENE as 43 DERELER a e E A TAO 43 EAE a E E E E E os 43 Holding THIS CONT CUINA AR A A ia 43 HR erates tac a cue ea a neces ate a tetas Cee Oe ee een area aas 43 PRE EOC TOR ESAS Susur arte 43 PES e oe ee PORTE Tee 43 OE Metadata iaa A A SA AAA ANS 43 Ranges A sos id 43 Standards Cont ars A SR 43 Standards IMPOR S 43 Thermometers roen fates aeaea cue gage can debe des ean ena AA E TO A E ey vansienahce eed E Ea a E EAA E a Saai 43 Exit y a AAA EN O Ei 43 2 Edit Menu A
178. ange by Folder v Recent Places _ Demo_Advanced aqc 5 23 2012 12 59 PM AQC File 11 140 KB gt Demo_Basic aqc 5 30 2012 1 58 PM AQC File 5 044 KB A Libraries Documents A Music f Pictures H Videos E Computer amp System C a Data D Eg Training_Materia File name Save as type Database files aqc a Hide Folders Browse to the appropriate folder The default folder is under My Documents AquaChem Type in the name of the new database and click Save You will then see the following New Database dialogue Mew Database Database Type MS Access Database File D Documents 4 qualhem example age Template Below the database filename you must specify a Database Template to use for the creation of your database By default AquaChem will use the Template_Basic TPL file which is included with your installation This template contains the same data structure as the demo database When you first start using AquaChem this will be the only database template file available and in most cases this template file should be adequate If you have other database templates available click the button to browse and select a TPL file to be used for your project Once you are finished entering the database AQC and template TPL name press OK 2013 Schlumberger Water Services 3 AquaChem Menu Commands as NOTE Database filenames should be a combination of letters and
179. ange from to in Steps from a starting temperature to an ending temperature in a specified number of steps or in steps during the course of a simulation The List of Steps option allows you to specify the exact temperature at specific steps during the reaction and the temperatures will be applied in the order they are listed Output The Output tab allows you to access the various output details to include in the standard PHREEQC results output file PQO file extension or to save simulations directly back to the database PHREEQC will generate an output file every time you run a simulation However this file is very detailed and may contain more information than you need to solve a particular problem lts format is also not suited for plotting or presenting simulated data This tab lets you extract individual parameters from the detailed output file and write them into a spreadsheet The options available under the Selected Output dialogue are shown in the figure below O 2013 Schlumberger Water Services ase AquaChem Help General Reaction Temperature Output f Selected Output Totals Activities Molalities O O e Je C H20 JOH20 Equilibrium phases Las phates Aragonite Dolomite O H21o Prepare simulated solution output for storage in database Assign simulated value to Station Selected Output With the selected output option you may extract specified activities
180. arch Each query type is discussed below The records which satisfy the defined search criteria will then be highlighted in your active list You can now use the filter options in the active list to reduce the list of samples or stations to the highlighted records or to remove highlighted records from this list Simple A simple search allows you to specify one criterion based on Station Sample or Measured values All records matching the search criteria will be selected highlighted in the active list window after the search operation is completed This feature is very useful for filtering the active list to include only those samples or stations which meet a specific criteria To run a Simple Search Enter a parameter in the Parameter field or click ES button to select a parameter from the list Select the desired Operator lt gt LIKE Searches for strings that use the operator return exact matches whereas searches that use the LIKE operator return matches that contain the substring you have specified in the Value text field Searches for character strings are not case sensitive Enter the corresponding parameter Value The units for the parameter value will be read from the Database options for the selected parameter Press Apply Result meta data A meta data search allows you to search for result meta data e g all samples where the method detection limit of mercury is above a given value An example of useful me
181. ard OR select a sample from the active list and click Sample gt Edit from the main menu OR right click the sample from the active list and select Edit An example of the Sample Details window is shown below 2013 Schlumberger Water Services AquaChem Help Sample Details Sample MW 1 92 E 10 x Sample Station Parameter Yalue a Station ID bat Sample ID ha 92 Sampling Date 87 15 1992 Analysis Date Water Type Ca Ma 504 CI Ca504 Comment Sample it representative for this site Measured Calculated Modeled Parameter Group iii Parameter Unit Value megija i Oooo 14 8 II eH lab Do mot 726 125 6 24 22 1 81 80 2 48 1 5 0 04 125 3 53 HCO3 125 2 05 7 ajaja aj el To enter data in the Sample Details window simply double click in the desired field and type in the appropriate information Alternatively data can be imported into your database using the Import feature see the File gt Import section for more details The Sample Details window is separated into two frames the top frame includes general details on the sample Sample and Station tabs and the bottom frame contains the O 2013 Schlumberger Water Services 1 Introduction to AquaChem Measured Calculated Modeled and Description tabs Data can be entered for the Sample tab at the top of this window and in the Measured and Description tabs in the
182. arium 7440 39 3 mg L 2 Discharge o BA_F ug L 2 Beryllium 7440 41 7 mg L 0 004 Discharge fr Cadmium 7440 43 93 mg L 0 005 Corrosion of CD_F ug L 5 Chromium tc 7440 47 3 mg L 0 1 Discharge fr CR_F ug L 100 Copper 7440 50 98 mg L 0 TT Action CU_F ug L 1300 Cyanide as 57 12 5 mg L 0 2 Discharge fr Fluoride 16984 48 8 mg L 4 Water additi F mg L 4 Lead 7439 92 1 ma L 0 TT Action PB_F ug L 15 Mercury ino 7439 97 6 mg L 0 002 Erosion of n HG_F ug L 2 Nitrate mea 14797 55 8 mg L 10 Runoff from 10 Nitrite meas 14797 65 0 mg L 1 Runoff from NO2N mg L 1 Selenium 7782 49 2 mg L 0 05 Discharge fr Thallium 7440 28 0 mg L 0 002 Leaching fre Cryptosporid N A mg L 0 TT3 Humar Giardia lamb N A mg L 0 TT3 Humar Heterotrophi N A mg L O TT3 HPC rr Legionella N A marl O TT3 Found NA mg L O Coliforms are Turbidity NAA mg L O TT3 Viruses ente N A O TT3 Humar 1 1 1 Trichle 71 55 6 mg L 0 2 Discharge fr 1 1 2 Trichle 79 00 5 mg L 0 005 Discharge fr 1 1 Dichloro 75 35 4 mg L 0 007 Discharge fr x Import xi Save Close The options in this dialogue allow you to vew and modify water quality standard levels and create or import new sets of standards These standards are used in the data analysis reports table views and individual sample details Measured parameters which exceed these O 2013 Schlumberger Water Services 3 AquaChem Menu Commands 117 pre defined levels are highlighted in predefined colors depending upon the specifie
183. ary of the required data input is as follows Problem Type 1 In Problem Type 1 you can determine the time required for a contaminant to decay to a Specified concentration C t 0 initial concentration EC L t U 500 Las Cl jo MCL ug ET days C1 target concentration Press Calculate and the t C1 time to reach target concentration will be calculated Problem Type 2 In Problem Type 2 you can determine the concentration after a specified amount of time C t 0 initial concentration Cit L t 0 500 Lar d fo Ci 324 days t1 target time 2013 Schlumberger Water Services Press Calculate and the C t1 concentration after a specified time will be calculated This calculator accounts only for degradation effect using the following equation C t C1 e kt where k residence time Problem Type 3 In Problem Type 3 you can estimate half life from given concentration values Set the Parameter to Custom Estimate Halflife Time Cone Est Conc a Cto fina2 100 100 1 Half life Fo 48 av 54 54 1 y em coeff 4 00 Time time of sampling Conc concentration at sample time Click Calculate to calculate the half life as the slope of the regression line through the specified points For every specified point the estimated concentration by means of the linear regression line is displayed to verify the quality of the calculated values At the left hand side of the screen the
184. ary report for the AquaChem database and all stations and samples currently displayed in the Active Stations Samples list Compare Sample The Compare Sample report allows you to compare a sample in your database to another sample or multiple samples The Compare Sample report uses a linear regression algorithm to generate the Correlation coefficient and the Euclidean distance between a selected sample and all other active samples Samples having a chemical composition similar to the selected sample will have a correlation close to 1 and a small euclidean distance Samples having similar chemistry but being diluted with respect to each other will have correlation close to 1 but a large euclidean distance Samples with little similarity will have a correlation coefficient close to 0 Mix Samples The Mix Samples report generates solution concentrations resulting from the step wise mixing of specified proportions of two selected samples from the project database Water Quality Standards The Water Quality Standards report provides a summary of parameters exceeding the established Water Quality Standards for the selected sample The selected samples are compared to the pre defined Water Quality Standards as specified in the Preferences in the File menu Hardness Dependent Standards The United States Environmental Protection Agency EPA has established standards for metals where toxicity is a function of hardness The water quality criteria for me
185. as the base map for the plot You can load any of the following types of files DXF SHP BMP JPG and GIF If the format of the file you wish to load is not listed above use a graphics editor to convert it into one of the listed formats To add a basemap to your plot click the aa button In the Base Map File dialogue that is loaded select the appropriate file type and navigate to the desired file Click Open to load the map and the file name will appear in the Base Map frame as shown below If you loaded a DXF or a SHP file the min max Xand min Y max Y coordinates are entered automatically For the ESRI shape files you will also have the options of changing the line width and color For shape files additional options will appear allowing you to specify line width and color NOTE The images must be georeferenced in feet or meters the units have to be the same as the station X Y coordinates AquaChem does not support Lat Long coordinate system If you load a common graphics file BMP JPG or GIF the program automatically assigns 2013 Schlumberger Water Services 198 AquaChem Help one meter or foot per pixel in the picture This image has to be manually georeferenced Base Map File C Program Files4quaChem ArPhote bmp Mi PAi Do T 3 T mir lo mas 52 max aaa al El ae Simply enter the new coordinates for 2 corner points of the map If you wish to change the source file for the currently highlig
186. aset from which the alert levels will be calculated If the percentage of non detects exceeds this value the alert levels will not be calculated using the specified alert level method Specify the correction method for calculating the mean and standard dewation of the dataset if the percentage of non detects 2013 Schlumberger Water Services Correction for ND gt 50 Historic ND ignore gt Min Points Max Points Test for normality lt 50 points Test for normality gt 50 points Confidence normality 5 Reports 281 is greater than 15 and lt 50 Specify the correction method for calculating the mean and standard deviation if the percentage of non detects is greater than 50 Data sets with large time intervals may show a decrease in the method detection limit over time Data sets that exhibit this trend may become biased if non detects are multiplied by a factor To handle this scenario you can specify a ratio of historic modern MDL above which you decide to ignore non detects For example if the value is set to 10 and the modern minimum MDL is 0 1 all non detects greater than lt 1 will be ignored Specify the minimum number of data points required for alert level calculations If the specified threshold is not satisfied the alert level will not be calculated Specify the maximum number of points to be included in the alert level calculation For example if this value is set to 8 and there
187. atabase 47 Filter Menu 139 H Hardness Dependent Standards 243 LookUp Tables 323 P Plots 161 Box and Whisker 179 Configurations 172 Options 161 R Report Designer 285 Reports 155 Compare Samples 237 Mix Samples 240 Options 233 Rock Source Deduction 247 Sample Summary 283 Statistics 249 Water Quality Standards 242 E Saveas Template 47 Table View 131 Tools 156 Modeling 325 2013 Schlumberger Water Services
188. atabase to a PHREEQC input file proceed as O 2013 Schlumberger Water Services 7 Geochemical Modeling with PHREEQC Basic 369 follows Tools from the main menu then select Modeling and then PHREEQC Basic from the main menu Click beside Step in the Navigator tree and you will see Solutions Select Solutions Select the MW 1 92 sample ID 1 at the top of the list of Active solutions in database frame Click un dialogue button and the sample will now appear in the Solutions frame in the bottom section of the To view the solution properties double click on this Solutions or expand the Navigator tree and select the Solution from here This will load a Solution properties dialogue Click on the Concentrations tab to confirm that the concentrations are identical to those entered for that sample in the AquaChem database To verify that this data is saved to the PHREEQC input file you can view the input file by clicking the Input File tab at the bottom of the dialogue 7 3 6 Surface Assemblage While ions are exchanged during an exchange process surface processes involve only the absorption of material on mineral surfaces This process typically can be observed on hydroxides and is driven by electrostatic processes An example of the Surface options dialogue is seen below 2013 Schlumberger Water Services 370 AquaChem Help Simulation Step id solutions Description lt Enter Surface descri
189. ate unit as alkalinity units mg l CaCO3 french degrees german degrees meq L differ from all other concentration units mg l mmol l etc When you are dealing with very alkaline water samples and your data contains measured hydroxide concentrations make sure that the Hydroxide alias is matched to the respective parameter since it is used for the alkalinity calculation Once you are finished in the Aliases tab press Save to save any changes and Close to return to the main menu Calculations The Calculations option allows you to set the equation coefficients and parameters that are used in the isotope and geothermal gradient calculations lt also provides information on the various calculations that are performed by AquaChem Isotopes In the Isotopes option you may define coefficients for several functions for the isotopic calculations With the exception of the meteoric water line all equations have a highly regional character If you want to make temperature or precipitation estimations please find the respective coefficients for your study area There are also parameters for 180 Oxygen 18 and 2H deuterium equations meteoric waterline altitude isotope and altitude mean annual temperature relations All of these functions are derived empirically The coefficients for the isotope altitude and the isotope temperature functions are regional and should be used only in the area of calibration Indicate the area of application of
190. ath should NOT contain spaces accents or other special characters AquaChem will then automatically create a blank database file using the associated database template file containing the data structure for each record in the database A blank database is shown below Stations Samples Filter 1D Station Date SampleiD_WATERTYPE GEOLOGY SYMBOL REP Es x A At this point you can begin to enter your sample data into the database You have two options for data entry e Data can be entered manually or e Data can be imported from file s If you enter your data manually be sure to first create a minimum of one station so that you have a pre existing station to assign to your samples The most convenient option for large data sets is to import the data from a text file this will be demonstrated in the next section If the data is imported the station data can be imported the same time as the sample data or separately Before proceeding with the import option you should ensure that your source file containing your water analysis data is properly formatted For your convenience an Excel template is provided with AquaChem which includes the most common Sample and Station parameters This file is called template_2010 XLS and can be found in the root AquaChem installation 2013 Schlumberger Water Services z AquaChem Help folder If you wish you may use this file for your data set Simply enter your data then Sav
191. ation Converter Retardation Special Conversions Species Converter Unit Calculator UTM Conversion The following QA QC checks are available Compare Duplicates Control Intervals Highlight Duplicates Highlight Outliers Holding Times Manage Duplicates Method Detection Limit Reliability Check Total Dissolved Comparison The following LookUp Tables are available Degradation Rates PHREEQC Phases Periodic Table Water Standards Time Series Browse Database Finally under the Modeling options you may Calculate Saturation Indices and Activities Calculate pH Calculate Eh Alk gt HCO3 CO3 Equilibrate with Minerals Run a PHREEQC Basic Simulation Run a PHREEQC Advanced Simulation 2013 Schlumberger Water Services 300 AquaChem Help 6 1 Calculators and Converters AquaChem Function This tool allows you to quickly calculate any of the AquaChem built in functions Calculations can be performed without having to add remove individual functions to the options of the Sample Details window Aquachem Function Sample O w 4 1 27771998 Gum of Anons Format Auto Description Sum of Anions mal Result 53069 ooo megl bs a a a To use this tool first select a sample from your Active Samples list Then select Calculators gt AquaChem Function from the Tools menu and a dialogue will appear as shown to the right side In this dialogue you can see a Description of the function an
192. ation index calculation you need a field SI_ Calcite specified in the Database Options Modeled Parameters section If you would like to calculate Saturation Indices Sl or activities for one sample in your database simply load the appropriate Sample Details window then click on the Modeled Parameters tab Once you have done this click on the ASA button which is located in the lower left corner of this window as circled below O 2013 Schlumberger Water Services 328 AquaChem Help Sample Details Sample OW 4 92 Ioj x sample Station Station ID god Sample ID Analysis Date Water Type shorty atertyoe Parameter Unit Value Alkalinity IMA onic Steng 0 0264673 PercentEmc 1 34284 dogba log Ba 2 7 6773 log Ca 2 24598 doge 3 668 logFe 2 log Mg 2 3 5143 py K ca fecal PHREEQC will then run in the background and the modeled results will be saved automatically back to your database There is no need to create and define input files If you would like to quickly calculate Saturation Indices Sl or activities for multiple samples in your database then you should use the Calculate Sat Indices and Activities menu option To add additional modeled parameters to your database structure you must load the Database options under File Preferences Database Parameters Then select the Modeled Parameters from the combo box and add the desired Saturati
193. aturated with respect to Calcite The report will complete the Parameter analysis check the Attention Values and produce a result value and Conclusion on the rock source If the report values shows n a it means that no data is available and the calculation could not be performed The scroll arrows in the lower right corner of the Rock Source Deduction Report window can be used to produce a report for other samples in your database For more details please see the reference below Hounslow A W 1995 Water Quality Data Analysis and Interpretation CRC Press LLC p 85 5 9 Statistics AquaChem comprises most of the commonly used statistical methods and techniques for the analysis of water samples Summary Statistics Correlation Matrix 2013 Schlumberger Water Services 250 AquaChem Help Trend Analysis Outlier tests Tests for Normality Alert Levels These analyses are available under Reports gt Statistics and are discussed in detail below The statistics used in AquaChem were developed in accordance with USEPA guidelines outlined in the following document Guidance for Data Quality Assessment Practical Methods for Data Analysis EPAQA G 9 QAO0 Update July 2000 USEPA Office of Environmental Information Washington Summary Statistics The Summary Statistics report calculates basic statistics for all active samples in your database When you select Reports from the main menu then Statistics and finally S
194. avigation tree and select the Add Step Or click the T button below the Steps frame PHREEQC Basic E Solutior Enter step description gt You can enter a name for the Step in the Description field and choose the step properties Click idl button under the Add and choose an item from the list and press the button After a new step has been added double click on it or click on the Step in the Navigator tree to produce the Step description dialogue 2013 Schlumberger Water Services 360 AquaChem Help Simulation B Step Solutions Step Description lt Enter step description Equilibriurn Phases Exchange Gas Phase Assemblage Solution Reaction Surface Assemblage Miz Solutions This new item will now appear in the Navigator tree on the left side of your display To activate the properties for this item expand the Nawgator tree and click once on this item To modify the Step properties you have two options 1 Double click on the Step name from the main dialogue 2 Select Step from the Navigator tree on the left side of your display Options for the reaction steps can also be created and modified as needed These include Add Initial Conditions and Forward Modeling These options are described in detail in the following sections Add Initial Conditions Add Equilibrium Phase Add Exchange Assemblage Add Gas Phase Assemblage Add Solution Add Surface Simulati
195. ay be a formula or full chemical name This name will be used as the Internal Key Form Label and Description for the new parameter New Database Parameter El Her Parameter Name IN em Parameter Click OK and you will return to the Database options dialogue Proceed to fill in the required Parameter Details for this parameter If you are adding a Modeled Parameter follow the steps below Select the Modeled Parameters category from the combo box PHREEQC Parameters NET xy Find i il Activities Z la_H la_e la_H2U la Cate la hHg 2 la Nat la K la Fe 2 la_Mn 2 la_Al 3 la Bat la Sr El Select Close Press the ll button and you will see a PHREEQC Parameters dialogue as shown on the right hand side Choose a parameter from the list of available parameters To add multiple parameters press the lt Ctrl gt key on your keyboard while you select multiple parameters from the source list You may use the Find option to run a query for a parameter name to see if it is available in the AquaChem chemical database Use the combo box at the top of this dialogue to choose O 2013 Schlumberger Water Services 3 AquaChem Menu Commands 101 from the various parameter categories available in AquaChem Activities Saturation Indices Press the Select button and the parameter s will be added to your template If the parameter that you want to add is NOT available in this list then Click the
196. bols Choose a Color for the new symbol To access the color options press the button beside the color field and select a color from the Color palette Choose a Size for the symbol A list of font sizes can be accessed by clicking the button from the combo box Click the Close button Press Apply to create the symbol Press Close and return to your sample list Now use the Samples gt Assign Symbol option to assign this symbol to the desired samples If done successfully the active samples window will display a column listing the symbol number which is assigned to each sample Auto Generate Symbols AquaChem includes a convenient feature that allows you to automatically create symbols based on station database parameters For example your station data contains a parameter 2013 Schlumberger Water Services 148 AquaChem Help Geology and ten distinct geology terms have been assigned to the stations within the current project Instead of searching for all different geology terms and adding a symbol for each one you may use the Auto feature to create these items Press the Auto button in the Define Symbol or Line dialogue to load this option Typically parameters that should later be used as symbol labels should be defined as list of values pick list in order to guarantee consistent spelling NOTE The auto generate symbols option is not available for the Default symbol group You must first create a new symbol grou
197. bottom half of this window Under the Measured Parameters tab you will see the label Parameter Group with a corresponding combo box This allows you to select different groups of Measured Parameters and focus on just desired groups for example you may want to view just Anions or Cations The Show analyzed values only group will hide all parameters for which there is no data recorded and display only those samples which have measured values Parameter groups can be created and edited in the File gt Database screen using the parameter group tab dialogue For Sample Station or Measured Parameter you may also right mouse click on a grid cell in order to vew the Parameter Details The Parameter Details window displays all the meta data available for the selected parameter including description formula weight and the CAS Registry number The Calculated tab contains function values based on measured data from the current sample These entries cannot be edited this data is read only However you may define which of the available AquaChem functions should be displayed and what unit is to be displayed e g for hardness on this tab using the Sample Detail Options The data in the Modeled tab is obtained from PHREEQC simulations as such there will be no values for Modeled Parameters when you enter or import data into your database There are two ways in which you can copy PHREEQC results into the Modeled tab 1 Click the _PHREEOC button at th
198. button to close the Import dialog Time Series Data AquaChem allows you to import non chemical time series data i e water levels precipitation evaporation etc from Microsoft Excel spreadsheets XLS Please be aware that xlsx file formats are not currently supported Once imported the time series data can be plotted independently and compared with chemical data on time series plots To import non chemical time series data select File Import Time Series Data from the AquaChem main menu The following dialog will appear on your screen O 2013 Schlumberger Water Services 3 AquaChem Menu Commands et Import Time Series Data Datasource File D precipitation sls Preview raw data Date A 1112 Precipitation E Precipitation alle Precipitation anta Precipitation are Precipitation BT Precipitation rele Precipitation ana Precipitation 401412 Precipitation 101412 Precipitation Wee Precipitation 121412 Next gt Close Selecting the Source File Select the button beside the File field to specify the desired source file A preview of the data will show in the Preview Data table below Please consider the following when importing time series data The source file must contain the following columns Legend Date and Value The Legend column contains a descriptive label for each row which will be used for showing on plot legends e g Precipitation Water Levels and for distinguishing groups of
199. by a user specified factor When this O 2013 Schlumberger Water Services 280 AquaChem Help Test for Alternative AL if ND gt 90 Alternative AL if data is not normal Start Date End Date ND Method Max ND Correction for 15 ND lt 50 method is used you must specify the desired factor in the field below Tolerance Interval The alert level is calculated as the upper tolerance limit The tolerance interval includes the 95 of the data with the specified confidence When this option is selected a Confidence field will appear where you can specify the desired confidence value For more information on the tolerance interval method please refer to Appendix D Calculating Alert Levels Calculate one sided Upper AL or two sided Upper and Lower AL alert levels Parameters which have a lower and upper water standard such as pH or alkalinity should be calculated as two sided For parameters where one is concerned about high values the one sided alert level is sufficient If the maximum percentage of non detects in the dataset is exceeded alert levels will not be calculated using the specified alert level method In this case alert levels may be determined using an alternative method If MDL option is selected the alert level will be calculated as the product of the method detection limit and a user specified factor If the Max value option is selected the alert level will be calculated as the produc
200. c click the x button Use the El and buttons to change the order the statistic bars appear on the plot Legend field shows the statistic label that will be displayed in the plot legend for the statistic currently selected lf you wish a different label to appear for this statistic simply replace the default text with new text Color field shows the color of the bar for the statistic currently selected in the Statistics list To change the color double click on the field to load the color selection dialogue Axis frame Click the a button beside Time axis format and Y axis format to customize O 2013 Schlumberger Water Services 224 AquaChem Help their respective settings Plot Frame Click the ES button beside Title Legend and Symbol to customize their respective settings Use the Show Grid check box to show gridlines on the plot Wilcox Plot A Wilcox plot can be used to quickly determine the viability of water for irrigation purposes The Wilcox plot is also known as the U S Department of Agriculture diagram An example of the Wilcox plot and the corresponding Wilcox Plot Options dialogue is shown in the figure below Wilcox Plot Options El E 10 FEN Ca Parameters ICON Al cues E ez Formal ay e y MA a iii Sohn Aka kard 1 Low G2 Medhm Title H Symbols Y Legend E IF Leo El Set Default Apply OF Cancel Salinity Hazard Cond E e ot 17 ra m I T md Gy Ca
201. cal boundaries and geological characteristics The Map plots can be used to simply display the station locations throughout the study region or to interpret spatial trends in the physical or chemical characteristics of each sample using proportional symbol sizes or by plotting Pie Radial or Stiff graphs at each sample location The Radial and Stiff symbols may be exported to ESRI polygon shapefile format NOTE You must have at least one station in your database with Xand Y co ordinates in order to create a Map plot Also station coordinates must be expressed in a projected coordinate system and X and Y values must be positive When you choose a Map as the plot type the following Map Plot Options dialogue will appear O 2013 Schlumberger Water Services 4 Plots 197 Map Plot Options NE 4 Axis Symbols Pie Chart Aes fais Format Es El e Frame axlz Format El Legend Bl L Label a Set Default Axis tab Axes frame Click the E button beside X axis format and Y axis format to access the corresponding dialogues Plot frame Click the ES button beside Title Legend and Label to access their respective options dialogues The Legend and Labels features must be activated checked before the options dialogue can be loaded Use the Frame and Show Grid check boxes to show hide the frame around the map and the plot grid lines Base Map frame AquaChem allows you to load multiple maps in various file formats
202. cally included in thermometer calculations and can be visualized as a Geothermometer Plot Exit The Exit command will exit AquaChem Ensure that all changes are saved to your database before exiting the program 3 2 Edit Menu The Edit menu provides access to commonly used Windows tools such as Cut Copy and Paste The Cut Copy and Paste commands are not available when the active list window is the active window these options are only available when you are viewing or editing data for a sample or a station Cut Cuts selected data from the field and places it on the Windows Clipboard Copy Copies the selected data or plot to the Windows Clipboard Paste Pastes data from the Windows clipboard into the selected field In order to paste numerical values into a sample details field the field must be active which is indicated by a flashing cursor in the field Simply double click in the appropriate field to activate it and it will be ready to accept data from the clipboard Replace 2013 Schlumberger Water Services 124 AquaChem Help The Replace command allows you to replace data for an indivdual parameter with a new value for all active samples in the database or to multiply all existing values by a specified factor Parameter TAC a abi by Mod value for all active samples with a Simply choose the method you wish to apply and the parameter you wish to apply this change to from the combo box beside Parameter T
203. cals master table and or the current database parameters After pressing the Import button you will see the following screen Import to Chemicals Lookup Table i x PAG HA Propoza DATA Lybia ls Po Import File Match columns Parameters Import 2145 Field pH 2145 Field Eh 2145 EC at 25 deg 2145 Temp 2145 CO 2145 Dissolved O2 2145 H25 2145 TDS 2145 Sand Content 2145 Total aae m 4 Import Eheck Load Close First you need to specify the import file by pressing the El button The grid below will be filled with the file contents On the Match columns tab you have to match the import file columns to the respective column in the chemicals master table The CAS number and the parameter name are mandatory O 2013 Schlumberger Water Services 3 AquaChem Menu Commands 93 Import to Chemicals Lookup Table i x D TEMPStechsupphqry_D ata All exprt_Aqualhem xls Po Import File Match columns Parameters Import Import Colun CASAM_Hyph PARM_ NAME PARM_ NAME REPORT_PERIOD_DATE Unit S4MPLE_ DATE POINT ID Type Station Samplel O MOS Name MOS Marnie Sort PARM NAME CASAN Huph PARAMETER CODE FESULT AMT Reale ull Press the Load button to proceed This will extract all distinct parameter names found in the specified column and switches the display to the parameters tab The Parameters tab should now contain the list of extracted parameters as sh
204. cations anions organic contaminants pH TDS etc For these parameters you may enter a comment for every analyzed value as well as an acceptable Range An AquaChem database may contain unlimited number of Measured parameters Analysis Metadata In AquaChem each measurement may be further described with meta data fields The initial database includes the most commonly used fields Method detection limit Protocol Method outlier flag solubility and comment Depending on your field of activity you might want to add meta data fields such as the Practical Quantification Limit PQL or the information whether this element has been filtered after sampling AquaChem allows you to add an unlimited number of meta data fields to the measurement table Meta data information is only visible in the Sample Detail screen where each parameter appears as an additional column behind the measured value Note that you have to set the respective to Visible using the Sample Detail Option screen Modeled Parameters AquaChem provides an integrated graphical interface for geochemical modeling using PHREEQC where the data for each sample in the database can be used as input data for the PHREEQC simulations Modeled Parameter values are calculated by PHREEQC during a simulation and read back to the database The Modeled Parameters are very similar to numerical parameters however you may not add comments description or define Ranges Modeled Parameters appear in
205. ces 4 Plots 183 2 Box and Whisker Multiple Parameters 4 Lo o E E a E 5 E T a E o a Parameters If you select Box and Whisker Multiple Stations plot then you will see the Parameters and Series fields become reversed You can highlight one or more parameters in the Parameter field and then enter one or more stations in the Station list The options for this plot are shown below 2013 Schlumberger Water Services asa AquaChem Help Box and Whisker Plot Options Sample Depth 05 95 Perc Mwd Mini Samaara An example of the Box and Whisker Multiple Stations plot is show in the figure below 2013 Schlumberger Water Services 4 Plots 185 E Box and Whisker Multiple Series 1 3 2 _ Oj x Box and Whisker Plot i aa a A A ene all Minki MWe Stations If you select Box and Whisker Time the analysis will be performed on all samples in the Sample List for one or more parameters AquaChem can aggregate the samples by month season or year Note that the season and month group may include samples from different years and are particularly useful for seasonal analysis 2013 Schlumberger Water Services 186 AquaChem Help Box and Whisker Plot Options sample Depth rs ag pH lab Eh 05 95 Perc An example of the Box and Whisker Time plot is shown in the figure below 2013 Schlumberger Water Services 4 Plots 187 Box an
206. cription Equilibrium Phases Mb i ho po Equilibrium Phases Calcite 0 x Equilibrate Phase Assemblage with solution IF not specified first solution in simulation will be used Save Solution as For each mineral phase you choose you can specify the following properties SI This is the Saturation Index of the selected mineral phase degree of saturation default value 0 SI log IAP KT where IAP the ion activity product for the given material and KT the reaction constant at the given temperature If SI gt O then the solution is super saturated with respect to the mineral phase If SI lt 0 then the solution is below saturation of the specified mineral phase If SI O then the solution is in equilibrium with the specified mineral phase For Gas phases the SI corresponds to the log of the partial pressure Mols Mols describes the maximum amount of mineral phase that can be added or dissolved to reach the specified saturation The default value is 10 mols The constraint on available amount of mols is important if you want to translate measured concentrations of minerals in an aquifer in a PHREEQC transport model You may also set the amount of available mols to 0 making sure that the respective 2013 Schlumberger Water Services 362 AquaChem Help mineral can only be precipitated but not dissolved from the aquifer Alternative phase The alternative phase is added or removed until the firs
207. cted parameter on the plot Click the ES button beside the preview to load the dialogue shown to the right Use this dialogue to select the symbol style size and color click on the field beside Color to produce the color selection dialogue Click OK when satisfied with symbol settings The symbols defined here will supersede the symbols defined under the Plots Define Symbol or Line option Line frame Use the Visible check box to show hide the line connecting the symbols Click the ES button beside the line preview to produce the dialogue shown on the right Use this dialogue to set the style color and width for the line click on the field beside Color to load the color selection dialogue When you are satisfied with the line settings click OK O 2013 Schlumberger Water Services 4 Plots 219 Color Previa Axis frame Click the button beside Time axis and Y axis to customize their respective settings Plot Frame Click the ES button beside Title Legend Symbol and Label to customize their respective settings The Legend and Label features must be activated checked before their dialogues can be accessed Use the Show Grid check box to show gridlines on the plot This is another plot where precision bars may be useful For more information on how to add them please refer to Symbols Dialogue The figure below demonstrates a finished Time Series Multiple Parameter plot 2 Time Series Multiple Parameters
208. ction Summary plot options and the corresponding plot Detection Summary i xj A Detection Summary 8 m Axis Parameters Axis Format El Benzene Y Axis Format Toluene Ethylbenzene 50 Benzene n E aww Standard Xylene 56 Toluene naa Vinyl chloride PCE v 56 Ethylbenzene e Ea H x 58 Xylene 56 Vinyl chloride Plot Fi 56 Tetrachloroethylene Title El Fill Colors Below Detection Limit 54 Trichloroethylene Legend Ej pe l Below Standard M Show grid m Above Standard Y Show number of samples E Apply OK Cancel On the left side of each detection summary bar you can see the number of samples that have a value for the parameter that this bar represents The parameter name is listed on the right side of each detection summary bar The X axis lists cumulative percent values from O to 100 You can calculate the number of samples that exceed a particular standard or are non detects by multiplying the percent length of the particular colored segment by the number of samples used to produce a particular detection summary bar NOTE Parameter values that contain lt symbol will be included in below MDL category Axis frame Click the button beside the X axis Format and Y axis Format to load their respective options dialogues Parameters frame Use this frame to select the parameters for which you wish to produce the detecti
209. d distribution coefficient e Special Conversions This tool provides conversions for non linear geochemical calculations E g Conductivity lt gt Resistivity pe lt gt Eh etc e Species Converter This tool allows you to convert any species into a different form This is useful to express a measured amount of a parameter as a different aqueous species in mg L For example you may convert Nitrogen as NO3 into Nitrogen as N or vice versa e Unit Calculator This tool performs basic unit conversions for length time volume density mass etc e UTM Conversion This function allows you to calculate geographic coordinates from projected UTM coordinates and vice versa for stations in your database QA QC e Compare Duplicates this report allows you to compare any two records with matching DuplicatelD s and determine where they differ for each concentration result O 2013 Schlumberger Water Services ase AquaChem Help e Highlight Duplicates select this option in order to highlight all samples marked as duplicates Aquachem considers a sample as duplicate if the Duplicate_ID value of the sample description is not empty e Highlight Outliers selecting this option will load a dialogue in which you can choose a parameter Clicking OK in that dialogue will highlight all samples in the Active Samples list that have the outlier flag selected for the parameter value e Holding Times this tool allows you to calculate Holding Time
210. d preferences This allows you to quickly identify sample exceedances and water samples which may be harmful to humans and the environment To view the available standards simply choose a standard from the combo box beside the Water Quality Standard field To view a guidline level for the selected guideline simply choose a level from the combo box beside the Level field Standards can be modified by simply editing the existing values beside each parameter in the grid or importing a complete set of standards from a file txt or xls For each parameter in the database you may define up to three guideline levels To view the properties of a Water Quality Standard press the l button beside the Standard name at the top of this dialogue You should then see the following dialogue Water Quality Standards e xi Name USEPA Primary DWS Reference UAL http Annan epa gov satematermcl html Year Approved 2006 Levels MEL MM axinium Contaminant Level MCLG Masinium Contaminant Level Goal x booo d y O Delete New Close In this dialogue you may view and or modify the Standard Name Reference and Year Approved It is useful to provide a URL to the original standard so that you can check from time to time whether there have been changes made to the standard The Levels frame lists the defined guideline levels and their corresponding colors You can add a new level by clicking the ba button You can have an
211. d Whisker Time 1 i 5 x 192 194 15904 135 156 1307 13 Select the statistics to be displayed as whiskers using the Whiskers combo box Whereas the extent of the central box is standardized 25 75 quantiles the extent of the whiskers is not The whiskers combo box therefore lets you choose which position of the tails of the underlying population should be used to displayed by the whiskers Min Max extent 5 95 or 10 90 quantiles If the whiskers are defined as a quantile value then the minimum and maximum values can be added as a further information to the plot and will be shown as points above and below the whiskers Click the button beside Format to produce the Axis dialogue Use this dialogue to customize the x axis appearance Y Axis frame Unless all parameters you wish to plot are unitless this frame allows you to select the display unit using the Unit combo box Click the button beside Format to load the Axis dialogue Use this dialogue to customize the y axis appearance and apply log transformation if necessary Plot frame Click the button beside Title to load the Title dialogue Check the box beside Legend to enable the plot legend Click the ES button to load the Legend dialogue and customize the display options Check the box beside Show Grid to display the gridlines Click the ES button beside Lines to load the Lines dialogue In this plot the Line option may be used to draw a hori
212. d on the value of which one sample with the largest value will be displayed e Closest to average presents an option to choose a parameter based on the value of which one sample with the value closest to the station mean will be displayed 2013 Schlumberger Water Services 4 Plots 201 Preview frame This frame is available only for Pie Radial and Stiff Diagrams It presents a generalized view of the chosen plot and the Edit button Clicking on this button will move you to the third tab which depending on the plot type you chose will be one of the described below Pie Chart tab This symbol type will display a Pie chart of the selected parameters at each sample location Map Plot Options MES E zA o A axis Symbols Pie Chart Fie Chart Parameters Fill Style Fill Color B E Fill Pattern Bal Units megl r Symbol Size i cm ae x Inaide Circle Proportional to Maximum Yalue Set Default Apply OF Cancel Parameters list Click the Dan button to add parameters to the pie chart and the x to delete them Use the El and El buttons to change the order of the parameters Fill Style frame Use the ES buttons beside Fill Color and Fill Pattern to specify these features Use the Units combo box to select the units for the parameters that require them Type in the symbol size in centimeters in the Symbol Size text box Inside Circle frame If you wish you can display one param
213. d the function units By clicking on the down arrow key choose a function and then Format and you will see the resulting value displayed in the Result field Use the arrows to move through the samples The calculations can be customized in the Calculations section of the Preferences options dialogue under the File menu In here you may select which calculations should appear in the AquaChem functions calculations lists Decay Calculator The Decay Calculator allows you to calculate the concentration of a contaminant at a particular point in time following a specified rate of decay or the time to reach a specified concentration based again on that decay rate AquaChem also allows you to calculate the decay rate of a chemical based on two or more concentration time pairs Degradation rate of a contaminant is usually given as a half life which is the time required for the substance to be reduced to half of the initial mass This tool can be applied only to organic chemical parameters in your database The formula for the rate of decay is as follows C0 C1 e kt Where t time CO initial concentration C1 concentration after time t When you access this tool the following Decay Calculator dialogue will appear The 2013 Schlumberger Water Services 6 Tools 301 components of this dialogue are described below Decay Calculator Sample 1 MM 1 42 La C05 504 04101392 Mi El Parameter Cut Y Half Life io Time Un
214. d using the Ga and x buttons respectively Once you are finished press the OK button to return to the Sample Details window For more details on the Calculations performed by AquaChem please see the section Calculations Options Table View If you select View gt Options while a Table View window is open this will load the Table View Settings dialogue for defining the view of the selected Table i e available parameters table layout etc 2013 Schlumberger Water Services 3 AquaChem Menu Commands 139 Options Plots If you select View gt Options while a Plot window is open this will load the Plot Options dialogue for that plot type Options Reports If you select Options from the View menu while a Report window is open this will load the Report Options dialogue for that specific Report type 3 4 Filter Menu The options under the Filter menu allow you to temporarily hide samples and work with only a few samples or a subset of your database Omitted samples will be excluded from any plots tables reports or calculations These options allow you to store several projects in the same database but focus on specific sites or locations and produce site specific plots and reports NOTE The Filter options apply to both the Stations and the Samples For example when a station is temporarily omitted all samples associated with that station will also be temporarily omitted from the active list Show All Us
215. data such as MDL method detection limit method used for the measurement Protocol Precision of measurement etc These meta parameters are however not required in the import file e Station Data only import just the Station Description fields such as X Y Z Location Station Name Well depth etc This can be useful if your source data for stations and measurements is kept in separate files It is then recommended that you import the station data before analysis results If you select this option each station must be in a separate row e NWIS Stations import station data from the National Water Information System NWIS file format txt e NWIS WQ import water quality data from the National Water Information System NWIS file format txt Note Be sure to import the corresponding stations before importing WQ data e PHREEQC Output import PHREEQC output data as AquaChem samples For more information on importing PHREEQC output data please refer to Importing PHREEQC Output Note NWIS http nwis waterdata usgs gov nwis is a large network covering the United States of American and provides access to water resources data collected at approximately 1 5 million sites in all 50 States the District of Columbia and Puerto Rico Note Depending on the format the first row or column must contain headers Optionally the subsequent rows may contain the unit or the CAS registry number allowing a more accurate matching
216. data within the same time series table The Date column contains the date for each measurement in MM DD YYYY format The Value column contains the measurements of an attribute e g precipitation water levels etc Each column in the source data should have a header row e g Legend Date Value Any rows that contains a blank value for one of the above columns will not be imported Click the Next button to proceed to the next step in the import process Matching Columns Specify a Series Name by selecting the green plus and a brief description of the time series data Please note that the Series Name will be used to identify the time series when plotting the data on a time series plot It is recommend that you create a new table for any distinct data type such as water levels participation pumping etc The next step involves mapping the fields in the source data to the required fields in the 2013 Schlumberger Water Services e AquaChem Help AquaChem database and assigning the appropriate data type to each field Import Time Series Data Match Columns Sereg weather station precipitation hs Title weather station precipitation x Description weather station precipitation Last Imported 2041 2013 2 34 25 PM Imported By MG aertner Source Fielc Match Legend Legend Date Date Value MENO Note To import Time Seres data a Seres Name must be specified and each Mapping type D ate Value and Legend must
217. database For more details on Reports please refer to Chapter 5 To create a Summary Statistics report for all samples in the active list Select Reports from the main menu and then choose Statistics and finally Summary Statistics A dialogue will load that will allow you to customize your Summary Statistics report This dialogue contains four tabs Parameters Statistics Options and Data Parameters tab The first tab that loads will allow you to specify which parameters you wish to use in your Summary Statistics report Standard Parameters Statistics Options Data Ca mas Na mas k mas Mg magl Ll mgl r j mgl i E mor Send uso TOS magl pH field Paramete 2013 Schlumberger Water Services 38 AquaChem Help For this example you will add benzene Sum of Anions and Sum of Cations to the list of parameters Select TP button Select Measured Values from the combo box Select Benzene from the list of parameters Click the Select button Select Calculated Values from the combo box at the top of the dialogue Select Sum of Anions from the list Click on the Select button Select Sum of Cations from the list Click on the Select button Select Close If you wish to add more parameters you can do so in the manner described above To remove a parameter from the list Select the parameter to be removed Select the x button Once all parameters are selected you c
218. ded that you read the PHREEQC user s manual before performing any complex hydrochemical simulations For your reference the PHREEQC users manual and source code may be downloaded from the following web site http wwwbrr cr usgs govprojects GWC_coupled phreegc 7 1 1 Preferences for PHREEQC The instructions in this section will be based on the assumption that you are using the PHREEQC executable file By default the PHREEQC batch executable file is installed in the program folder of AquChem While the PHREEQC thermodynamic database files are installed in My 2013 Schlumberger Water Services 7 Geochemical Modeling with PHREEQC Basic Documents AquaChem PHREEQC If you have installed AquaChem in a directory other than the default installation directory or if aquachem is not yet linked to PHREEQC the Tools Modeling PHREEQC Advanced option will be inactive greyed out on your computer and you will need to manually set up the link between AquaChem and the PHREEQC thermodynamic database and executable files To do so select File from the main menu and then select Preferences and then PHREEQC to find the following options f 2 Database Lo E Aliases Calculations Thermodynamic database Chemicals Master Table D Documents AquaChem PHREEGC phreegc dat 00 El Database Parameters PHREEGC Executable Database Info D Program Files xB6 AquaChem PHREEGC exe a General Executable for USGS Graphical User Interface PHREEGCI o
219. described as nondetects rather than as zero or not present and the appropriate limit of detection is usually reported In cases where measurement data are described as not detected the concentration of the chemical is unknown although it lies somewhere between zero and detection limit Data that includes both detected and non detected results are called censored data in the statistical literature Office of Environmental Information U S Environmental Protection Agency 2000 In AquaChem database the non detects are entered with a lt sign This tab allows you to specify settings for handling censored data in plots and calculation In this dialogue you are presented with options for displaying non detects in plots and all calculations except the Summary Statistics as mentioned above AquaChem allows you to enter and store approximate measured values using the less than lt symbols These options require you to specify whether these approximate values will be ignored or included in the plots If you choose to Ignore non detect with graphics or calculations they will be treated as null entries If you choose Don t ignore non detect results you may specify by which factors lt gt these values are multiplied for the use in plots or calculations For example if 2 0 and 0 5 are specified a value of gt 10 will be taken as 20 and a value of lt 10 will be taken as 5 Duplicates This option allows you to specify a code to be used to a
220. dium source other than halite The concentrations may be stored in mg l in the database but you may specify a search for a Na Cl ratio gt 1 expressed in mmol l The Add to Criteria button is used to transfer the specified search criteria to the Search 2013 Schlumberger Water Services 128 AquaChem Help Criterion list box You can also type the query expression directly into the Search Criterion text field if you are familiar with the format The E and x buttons allow you to add or remove search strings directly and to form the search criteria frame Under the Options you must specify the query options for the Advanced Search Clear current selection before query this will cause the current search query to be cleared and run a fresh new query Add hits to current selection the samples that were highlighted from a previous query will remain so The Select Representative Samples Only option will find only samples that fulfill the current query and are marked as representative in the Sample Details window This might be useful when comparing samples for different sites and you only want to see a few representative samples per site on plots reports etc You can assign a representative sample for each site when entering the data in the Sample Details window using Sample gt Representative gt On or checking the Sample is representative of this site check box in Sample Details window If you use the Select Representative Samples
221. down move the parameter down Move to bottom move the parameter to the bottom of the list 2t Sort alphabetically sorts parameter list alphabetically Add new parameter adds a new parameter x Delete parameter deletes the selected parameter s Each parameter has a corresponding name label and info so that it can be easily identified in the database and incorporated in to plots calculations and modelling with PHREEQC Below is a list of the required fields for the various parameter types Sample Description Parameters and Station Description Parameters require the following 2013 Schlumberger Water Services 3 AquaChem Menu Commands Parameter Details e Internal Key e Form Label e Description e Type One of the new features of AquaChem is the ability to modify the type of the existing parameters for the station and the sample table Depending on the Type of a parameter different details need to be provided Type Integer Long Single Double e Unit e Format Type Text e Length e List of Values optional Type Memo e Length Type Boolean and Date e No additional parameter details A Measured Parameter requires the following Parameter Details Internal Key Form Label Description Formula Formula Weight g Mol Solubility Valence CAS Registry Number Unit Format A Modeled Parameter requires the following Parameter Details Internal Key Form Label Description Formula Formula Weight
222. e Simple Mising Add 0 1 to 105 Parts of Solution 1 to Solution 2 Number of Steps E Set Default In the Select Solutions frame press the EN button beside Mix and With fields to select a sample from the available solutions samples that are in your database Each field contains a complete list of all active samples in your AquaChem database O 2013 Schlumberger Water Services 5 Reports 241 The Parameters list allows you to select the parameters that will be included in the mixing calculations Typically you should select parameters that you know are common to each sample If you use parameters which are not common to both samples then the report may not be successfully generated To add a parameter to the list press the button and select a parameter from the list To remove a parameter select the parameter then press the x button The default parameter settings for this report can be changed by modifying the parameters and pressing the Set Default button in the lower left corner of the dialogue In the Mode frame there are two mixing options the Simple Mixing mode and the Optimize mode Each mode is described in detail below Simple Mixing Mode When you select the Simple Mixing mode AquaChem will mix the two selected samples in a step wise process In the Simple Mixing frame the Add field is the starting proportion m of Solution 1 in the mixture solution while the to field is the final proportion n of So
223. e automatically selected for you Here you can select Outlier Results from the Show combo box to view the statistical test results Creating Plots O 2013 Schlumberger Water Services 5 Reports 275 Outlier test plots can be quickly generated for each station and parameter combination in the results tab The procedure for creating plots for outlier tests is similar to creating plots for trend analysis tests For more information please refer to Creating Plots Saving the Results To Save the outlier test results select the Export button located at the bottom of the dialog box You may chose from three file formats For more information on the available options please refer to Saving the Results Tests for Normality Many statistical tests and models are only appropriate for data that follow a certain distribution in particular the assumption of normality There are many methods available for verifying the assumption of normality ranging from simple to complex As recommended by the USEPA Guidance for Data Assessment document there are five of the more common tests are built into AquaChem AquaChem allows you to perform normality tests for multiple stations and parameters simultaneously The workflow for performing batch normality tests is similar to that of performing trend analysis test To perform normality tests select Reports gt Statistics gt Test for Normality from the AquaChem main menu The Test for Normality dialog w
224. e or in the Report window itself The Mix Samples Report options dialogue is shown below Mix Samples Ee x Select Solutions sil 18 Ow 2 95 Na Ca C1504 7421 1995 o elu 19 O w 2 96 NaCs ClSO4 7 24 1996 o Mode Parameters st ee Simple Mixing ie Optimize Simple Mising Add 0 1 to 105 Parts of Solution 1 to Solution 2 Number of Steps E Set Default The Parameters list is common to many reports dialogues Below the Parameters list you will find the following buttons The up arrow button allows you to move the selected parameter up in the report options dialogue El The down arrow button allows you to move the selected parameter down in the report options dialogue t The sort button allows you to sort the parameter list alphabetically x The delete button will remove the selected Parameter from the parameters list aja The add button allows you to select a parameter from the list of available parameters and add new 2013 Schlumberger Water Services NS AquaChem Help parameters to the Report When you press the add button the following dialogue will appear Parameters SAMPLE_DEPTH FLOW PH EH TDS COMD TEMP DENSITY LI NA Ei En Select Close Simply choose the desired parameter and press the Select button and this parameter will be included A in the report You can use the St button to sort the parameter list alphabetically
225. e the Excel file under a new name and then import your data to an AquaChem database 2 1 1 Importing Data To import sample data into your AquaChem database please follow these steps e Select File Import Samples Stations from the main menu e Select ES button beside the File field to locate the source file e Browse to the ImportData xls located in the Programs Files AquaChem directory and select Open Import Options Data Source File D Program Files x86 V4aquaChem mportD ata xls Format Samples as Rows Settings E Start importing data at row Match CASH to parameter using row f Add all imported records as new samples Check for existing samples in the database and overwrite values Preview data SamplelO StationlD Geology Sample Dati PY Elevation pH M w 1 93 M w 1 94 M w 1 95 M w 1 96 bit M1 96 Mi 3 92 M 3 95 MM 3 34 MM 3 95 MY 3 96 hatas 207 Pe May May ee May ee May May M3 MS MMs Ms Ms hfs a sandy till zandy till zandy till zandy till sandy till zandy till zandy till glacial outw glacial oukw glacial outvy glacial outvy glacial outwy alara alami ahai 0154392 6717 93 6715 94 2230495 rror JG 6 15 97 041 38 07 0 92 6 87 93 615 94 Peace 842796 EIE 4a7 933750 4 933750 2 9393750 2 933750 2 533750 2 gaar 50 2 337590 2 033360 1 533360 1 931560 1 933360 933360 RITEN 1 401414 5 401414 5 40147145 4014
226. e used for the corresponding label Creating Labels The fixed text Labels are hardcoded into the template this means that this item will always show up once the template has been selected and will be Read Only in the print options window Beside each label there is a Field entry which receives the actual text entry for the printout when the template is loaded information is entered into the fields in the print preview window O 2013 Schlumberger Water Services so AquaChem Help For example a label item would be Date beside the date there would be a Date field When the template is loaded into the print options window you will be prompted to enter a date in the Date field which corresponds to the plot or report s which has been selected for printing AquaChem allows you to specify multiple labels at any location on the page These labels generally contain static project information such as Client Project number and Date Template Name Jus Letter Portrait El Header y A Footer Py A Text Objects DESCRIPTION X DESCRIPTION Page Setup The Labels tab allows you to create position and customize the Labels on the template At the top of this dialogue there are defaults for a Header and Footer for the template The header position Left Center or Right can be adjusted along with the font press the Al button to access the font options for the Header or Footer If you do not want a header or
227. e D_SAKIPLE WATERTYPE WATERTYPE O_SAMPLE GEOLOGY D_STATION This dialogue allows you to add remove the parameters which appear in the active list of samples or stations or adjust their position using the up down buttons To add a new item click the button to remove an existing item click the x button Note that for performance reasons only sample and station parameters can be included in these lists 2013 Schlumberger Water Services 3 AquaChem Menu Commands 137 Additionally you can change the existing parameters To do so double click on a parameter and select a new parameter from the combo box The Col title column contains the display names for each field This column is editable allowing you to modify the display titles of each field The Sort Order column allows you to specify the sort options for your active list The active list will be ordered based on the assigned sort number given to each field For example in the image above the list will be sorted by Station_ID and then by Sample_Date and Sample_ID To move fields in this dialogue use the or e buttons When you are finished press the Close button at the bottom of the dialogue to apply the changes to the active list NOTE The active samples list and the active stations list each has its own sorting options To access the sorting options for the Active Stations list ensure the Stations tab is selected in the active list when you select View gt Options
228. e amet 249 Results A a 249 Creating POS SS A me S 249 Saving the RA SU SS SER SA AS 249 Q tliertests A O 249 ENO Se aaa 249 RESULTES Cr A UA A vase RC ond EEEREN E LEA SEERA 249 Creating PIOUS ana ts AS SA A Aa 249 Saving the Results AE 249 Tests for NOMAS AAA AAA AAA AAA AAA AAA AAA 249 Stations SPAN a das 249 OPTIONS EAS 249 RESUIES A e eT RTT RTE aT 249 CRE I Plot AA Aa 249 Saving the Results unid ia 249 Alert Levels ir AAA AA AAA AAA A ATA 249 SEAS PA MRS o tu 249 OPENS o oie iaa a coa dora 249 Results a SA A 249 Sample SUMMARY nds in 283 Thermometers eascscalecunavesJeqsleavanvasuvansscessee cacaancavaas Uosastacudevedevwansvesuadsesvecccsyacceseusucensnadeseabeeoapsscaneumesazens 285 ISOLODES gg qj O E T 285 Report Designer Camiri A did 285 A S racnt sevens sausas EE Seneviusseate vine vabesdudiniesuke EE E NOE O 285 Designing a New Report Example ita codi Ad a aa EE 285 Type it tdt A luk do dl e dl O 285 as 285 PANT mEn toeea A EAE E adi 285 TEXT e ld o 285 SMS DESC OL OM ra vnaccone unten E E a is TO 285 2013 Schlumberger Water Services Contents SONDEO ais 285 Measured Modeled ParamMeter ccccccsccsccsccsccsccccscescescesesensessesseeeeseesescescesesseesesseseeseseeseecesceseseesceseesensensens 285 o RR AR R AS 285 cGuidelme Level E 2 ANS PPO ee aE aaa aas 285 Function Vallenata da O e 285 Range Namere io 285 DITOR IAN ORS te E EE 285
229. e average value of the inside parameter as the maximum value All values that are greater than or equal to the maximum value are displayed with the maximum diameter The inside circle will have a radius between zero and the specified maximum radius R R Maximum radius for the internal circle Value value for this sample for the selected parameter Maximum Value Maximum value above which the full internal circle is drawn Inside Radius Value Maximum Value pR 2 Unless the parameter you have selected is unitless you must also specify the units using the Units combo box Plot frame Click the ES button beside Title and Legend to load the corresponding options O 2013 Schlumberger Water Services 4 Plots 207 dialogues Pie plots are titled automatically according to the settings in File gt Preferences gt Plots The Legend feature must be activated checked before the settings dialogue can be accessed Slice labels frame The Slice Label options will apply a label to each slice of the pie chart You can choose from Parameter Name Concentration Percentages or None for no label Piper Plot The Piper plot is useful for showing multiple samples and trends in major ions An example of the Piper plot and the corresponding Piper Plot Options dialogue is shown in the figure below Piper Plot ti SA Piper 8 Pararmebel Label Facto hs O a oh Coe O Oe In the Piper plot major ions are plotted as cation and anion pe
230. e bottom of the window and PHREEQC will calculate the Saturation Indices for the available Modeled Parameters in the database This will be done only for the current sample 2 Select multiple samples in the Active Samples list and use the menu option Tools gt Modeling gt Calculate Sat Indices and Activities 5 a ta a The scroll buttons at the bottom of the Sample Details Window can be used to scroll through the Sample Details for other samples The order of these buttons from left to right is as follows First sample loads the sample details for the first sample in your active list Previous sample loads the sample details for the prevous sample in your active list Next sample loads the sample details for the next sample in your active list Last sample loads the sample details for the last sample in your active list Station List D36668 clay hill 535535 5 4814905 sandy grayvel p36r20 7 48146526 2013 Schlumberger Water Services 12 AquaChem Help The first field in the Sample Details window is the Station ID As mentioned earlier every sample must have a station assigned to it To assign a station to a sample click once in this field then click the ES button which will appear near the right side of this field Alternatively you may click Samples gt Assign Station from the main menu This will load a list of available stations similar to the dialogue shown to the right side From this di
231. e defined printing templates shipped with the AquaChem demo database or to create new ones Template Designer Interface When you select Template Designer from the File menu the following window will appear xj Template Name ujaj 1A oly Q y Copy of new template v al al En Available Lines Fields Labels Graphics Margins Templates ex Template Details Page Setup Clone x 0 3 EA Page guide y Save Print Close The Template Designer dialogue has three main components 1 Available Templates in the upper left corner containing the Template Name and a combo box listing the available templates 2 Template Details is located immediately below the Template Name field This includes the controls and tools for designing templates such as Lines Fields Labels Graphics and e Margins 3 Preview Window on the right side of the dialogue containing a preview of the Template as content is added or modified The options in the Template Designer allow you to O 2013 Schlumberger Water Services AquaChem Help Select the page size orientation and margins Draw lines and borders Define and position text block descriptors Position user entry fields Add headers and footers and Position and size bitmap graphics for a company logo Adjust the margins of the plot display area The following section provides more details on the functionality of the template designer Template
232. e desired parameter in the Parameter field or click the ES button and select another parameter from the parameters list Sample with values less than the Lower Limit value are assigned a white symbol color while points with values equal to or greater than the Upper Limit value are assigned a black color fill Sample Aggregation If you wish to display only one sample for every station in your project this frame allows you to select the criteria according to which this sample will be chosen Sample aggregatior Display all samples Selected Samples only Representative samples only A Most recent sample per station Oldest sample per station smallezt value Highest value Select the appropriate criterion Select None if you wish all samples to be considered The following aggregation options are available e Selected Samples only only the samples currently selected in the Samples List will be displayed e Representative samples only only samples that are marked as Representative in the Samples List will be displayed e Most recent sample per station one sample with the latest date will be displayed for each station e Oldest sample per station one sample with the earliest date will be displayed for each station e Smallest value presents an option to choose a parameter based on the value of which one sample with the smallest value will be displayed e Highest value presents an option to choose a parameter base
233. e detection monitoring data to determine statistically significant increases of constituents in groundwater AquaChem supports three methods for calculating statistically significant alert levels using historical data Probability STD x Factor and Tolerance Interval Each method must satisfy the following criteria before it can be deemed appropriate for calculating alert levels e The historical dataset must pass a normality test e The percentage of non detects in the dataset cannot exceed a specified maximum percentage e The dataset must equal or exceed a specified number of data points e lf the dataset does not meet one of the above requirements AquaChem allows you to determine alert levels using alternative methods e g MDL x Factor Max value To calculate Alert Levels select Reports gt Statistics gt Alert Levels from the main menu The Alert Levels dialog will appear on your screen consisting of three tabs Stations amp Parameters Options and Results Stations amp Parameters The workflow for selecting stations and parameters for the alert level calculations is similar to that of selecting stations and parameters for trend analysis tests For more information please see Stations amp Parameters Exploring the Data Before you run batch calculations with potentially hundreds of stations and parameters you should first explore the dataset and check whether there are stations or parameters which should be excluded from
234. e frame you can enter a default Temperature and Density values for the solution The sample density is only needed when concentration values are entered in ppm or ppb Concentrations This tab lists the concentrations of the dissolved elements in solution Solution Description i i 3 8787 1992 Eumber la to Default Unit mas The first column of the grid contains the Element name while the second column describes the PHREEQC Masterspecies M Spec name The parameter values are read from the database if necessary you may add or remove concentrations Conc or edit the existing values You may also define a concentration as controlled by a mineral solubility or for gases by a defined pressure For example a calcium concentration is overridden in the simulation by a calculated value that will result in a calcite equilibrium state Saturation index 0 Once you have entered element values for the pure water solution the Default Unit may not be changed However you can change the unit individually for each entered value by clicking El button in the Unit column Please note that it is not possible to freely mix units i e you may not enter some values as mg L and others as mmol l You may only mix units within a unit family such as g L mg L ug L Example The following example will demonstrate how to use a sample from the Demo database as a solution in a PHREEQC simulation To add the MW 1 92 sample from the DEMO AQC d
235. e information for the plot press the Refresh button to refresh the print preview When you are satisfied with the print layout simply click the Print button in the lower left O 2013 Schlumberger Water Services 4 Plots 179 corner of the window select File gt Print from the main menu or click the icon Alternatively you may select Edit gt Copy from the main menu and the plot along with the print template can be copied to the clipboard and pasted into an external application To return to the main AquaChem window click the Close button 4 5 Plot Details This section describes each of the AquaChem plots and the options available for each plot Box and Whisker The Box and Whisker plot displays a statistical summary of any measured database parameter s It is composed by a central box showing the spread of the bulk of the data interquantile range and the whiskers showing the length of the tails The Box and Whisker plot can be displayed in four forms Box and Whisker Grouped Box and Whisker Multiple Parameters Box and Whisker Multiple Stations Box and Whisker Time X Axis frame When the Box and Whisker Grouped plot is used samples are grouped by sample name and each box is colored according to the current symbol configuration This plot can be useful for comparing station box and whisker plots belonging to different domains areas e g upgradient downgradient 2013 Schlumberger Water Service
236. ear on the printed output Depending on your monitor s resolution they may seem different on the screen You may log transform your data using the Log scale check box Fill Style frame Use the o buttons beside Fill Color and Fill Pattern to specify these features Use the Units combo box to select the units for the parameters that require them Type in the symbol size in centimeters in the Symbol Size text box Stiff Diagram tab This plot will display a Stiff diagram of the selected parameters at each sample location Map Plot Options aje aa x Maximum Auto megl Fill Color a E Concentration Symbol Size lo F cm Lii Set Default Apply OF Cancel Cations and Anions list A Stiff diagram plots an equal number of cations and anions Click the button to add parameters to the Cation and Anion list and the x to delete them Use the Bl and buttons to change the order of the parameters NOTE You must have an equal number of Cations and Anions which is greater than zero to generate this plot O 2013 Schlumberger Water Services 204 AquaChem Help The Maximum Concentration values will represent the uniform maximum value for each parameter The minimum axis value is always zero The Symbol Size field contains the setting for the size of the Stiff diagrams plotted at each sample location The Fill Style Fill Color and Fill Pattern for each parameter can be modified by clicking on the target parame
237. ected sample If your sample contains no exceedences then this Report will be blank When you select this report a Water Quality window similar to the one below will appear 2013 Schlumberger Water Services 5 Reports 23 2 Water Quality MW 1 92 O x Sample Miw 1 9 15 1992 MN Parameter Unit Value US EPS Primary Drinking Water Regulations 2002 TDS mall 726 504 mg l 550 As diss ug 15 10 I Ba mas 0 8 2 Fe_diss mg l 0 96 Ha diss ug 10 2 Mr_diss mas 0 6 al Benzene ug lll 3 TCE ug 9 5 Vinyl chloride ug 1 2 ERA MCL 2 EPA MCL o da WHO MCL 4 HLTHCND s 4 H al al Pririt Save Retresh Close Each line of the report contains the Parameter corresponding Unit actual measured Value and guideline values e g Maximum Contaminant level MCL Goal contaminant level GCL Aesthetic Objectives AO Depending on the Guideline used you may see one two or three guideline levels The example above shows three levels a maximum concentration limit a tolerated concentration limit and a concentration goal AquaChem allows the definition of multiple standards the active standard used for detecting exceedences in this report is defined in the Preferences dialogue available under the File menu The scroll arrows in the lower left corner of the Report window can be used to produce a report for other samples in your database 5 7 Hardness Dependent Standards The Un
238. ed above The scroll arrows in the lower right corner of the Reliability Check window can be used to produce a report for other samples in your database For more details please see the reference below Hounslow A W 1995 Water Quality Data Analysis and Interpretation CRC Press LLC p 75 Compare Duplicates Field duplicates are a common quality control method for water quality data A field duplicate is a duplicate sample collected by the same team or by another sampler or team at the same place at the same time It is used to estimate sampling and laboratory analysis precision In order to compare duplicates duplicate samples must have an assigned duplicate code using the Manage Duplicates utility Manage Duplicates Once duplicates have been assigned duplicate codes they can be selected by selecting Tools QAQC Highlight Duplicates Then to compare duplicates select Tools gt QAQC gt Compare Duplicates from the main menu The following dialog will appear on your screen 2013 Schlumberger Water Services 320 AquaChem Help d Parameters Options Results Duplicate analysis Ca Mg Na k CI Delete Selecting Parameters g To specify which parameters to include in the comparison select the bottom w button A list of parameters will appear displaying all measured parameters Select the desired parameters for comparison and then click the Select button Several options fo
239. efore running the simulation Close The Close button closes the PHREEQC input dialogue There are four tabs associated with the Calculator button General Surface Complexation Exchange Capacity and Mineral Assemblage These are shown and described below Aquifer Properties Conversion mE xl General Surface Complexation Exchange Capacity Mineral Assemblage Porosity 0 2 Density 9er 2 7 Volume of rock liter per liter of pore lo liber Mater Mase of grains kag per liter of pore lo kg water Calculate Close General Since PHREEQC always assumes a solution volume of 1 0 liters the General calculator allows you to easily calculate the Volume of rock liters per liter of porewater and Mass of grains kg per liter of porewater for the aquifer based on a solution containing 1 0 liters of porewater Simply enter the input parameters Porosity Density and press the Calculate button This provides the necessary values for all calculations shown below Surface Complexation The moles of surface places sites depends on the content of hydrous ferric oxides in the aquifer Sites mol ferrous iron Fe is generally a measured parameter but you must estimate the percentage of iron Weight Fe that is in the form of hydrous iron hydrous ferric oxides of total iron Since PHREEQC always asks for mols you also need a formula weight value for your iron minerals Hydrous iron is a mixture of several
240. eft to right is as follows First sample loads a Report for the first sample in your active list Previous sample loads a Report for the previous sample in your active list Next sample loads a Report for the next sample in your active list Last sample loads a Report for the last sample in your active list The Prine button will print the current report to the selected Windows printer The _Save button will save the current report The pre defined reports in AquaChem can be saved as TXT CSV and XLS The customized reports designed using the Report Designer can be saved as HTM or RTF format The Chose button will close the Report window Where applicable you can access the Report options dialogue by selecting View from the main menu and then Options This allows you to change the report settings such as which parameters or samples 2013 Schlumberger Water Services 236 AquaChem Help to use The following section provides more details on each of the various pre defined Reports available in AquaChem 5 3 Data Summary The Data Summary report allows you to generate a summary report for the AquaChem database and all stations currently displayed in the Active Samples list The following information is shown on a data summary report Database location path Database Template Active Stations Active Samples Number of Parameters Number of samples per station including the first sample and last sa
241. elect the column then right click the highlighted column and select Set Column Width Columni Enter the precise value of the column width in the pop up dialogue and press OK Then load the Preview window to see the refreshed report The font for the report may be customized in two places In the Reports tab the Default Font for the entire report is defined all items on the report will use this font size and style A default font may also be assigned on a per row basis To do so select an entire row and right mouse click on it and select Font Select the desired Font from the dialogue that appears and click OK This font will be applied to an entire row This is practical for assigning fonts to column headings in the report You can also insert and delete any selected row column or cell by highlighting the desired element right clicking on it and choosing the appropriate action You will now proceed to define the remaining cells in the report as per the pre designed layout Double Click Cell A3 Select Text from Type field type Sample ID Select OK O 2013 Schlumberger Water Services 29 AquaChem Help Double Click Cell A4 Select Text from Type field type Sampling Date Select OK Double Click Cell A5 Select Text from Type field type Location Select OK Using the same procedure fill in the remaining text fields as per the layout above in the appropriate cell locations D8 mgl Click on
242. em Help 0 8 parts Solution 2 and so forth for the remaining columns Optimize Mode In addition to simple mixing of two samples AquaChem also allows you to determine the optimal mixing ratio of the two selected samples that most closely matches a target sample from the database When you select the Optimize mode you will see the following options in the lower half of the Report options dialogue Optimize Calculate the rising proportions of solutions 1 and 2 that matches best the sample below 24 Ow 4 94 Ca S04 042341334 Set Default OF Cancel This mixing mode requires you to select a sample that you would like to match AquaChem will mix the two initial samples in 2 increments until the Euclidean distance between the calculated mixture and specified resulting sample is minimized The Optimize mode can be used in a situation where you have three samples ex groundwater seawater and freshwater and you suspect that the groundwater is a mixture of the freshwater and the seawater The Optimize mode can be used to estimate the percentage of freshwater and the percentage of seawater required to obtain the groundwater composition of selected parameters To generate a report with Optimize mode select a sample from your database and click OK 5 6 Water Quality Standards The Water Quality Standards report prowdes a list of all parameters which exceed at least one of the established Guideline Tolerance levels for the sel
243. en extracted from Miw 1 92 Miw 1 93 Miw 1 94 the PHREEQC output file and inserted into the grid Exchanger Exchanger sites i Explicit i oppp0 mall bulk material f Implicit exchanger is in equilibrium with sample La Na 504 La Na 504 Ca Ma 504 La Na 504 La Na 504 Ca Na 504 Na 504 Cl H Ca 504 HCI Ca HCU3 SI Ca 504 HCI Ca HCU3 SI Ca HLO3 51 Ca HLO3 51 La HLO3 51 silty gravel silty qrayel silty gravel silty gravel silty gravel silty qrayel silty sand silty sand silky sand silty sand silty sand silty sand silty sand silty sand 6 Tools 1 Mist 01919392 Mut 1 32 Ca Na 504 silty gravel El Preview Tab Exchanger PHT3D mols L bulk material O O O oOo Ml EE 4 539e 002 7 396e 001 1 350e 001 I 0 Conc013 36 6 6418 003 7 347 The preview tab provides a summary of the prepared data for PHT3D import Three different entries are created initial concentration mineral composition and exchanger composition Each grid contains a Save button which allows you to export the grid data to an importable text file indicated in the image below O 2013 Schlumberger Water Services sas AquaChem Help Export to PHT3D import ready data General Solution Aquifer Preview Species 0 0023 29 0 00031203 0 009465 0 K Mg 0 0 000305 0 Minerals e ES 952263E 04 3227 55E 04 Save Min
244. eothermometers Span next This option is useful for headings and titles where the text may not fit into one cell If the cell to the right of the selected cell is empty you may span several cells into one Simply enter a cell number in this field ex Span 2 cells Alignment Choose from the following justification options e Left e Center e Right The three fields described above are common to all data types listed Below all data types are listed along with the descriptions of the other fields that go with them Text Enter the text you wish to appear in this cell Used for captions that do not change e g Station ID Sample Description Sample Parameter Use the combo box to select a sample parameter The value of this cell will change depending on what sample is loaded into the report Station Description 2013 Schlumberger Water Services 5 Reports 291 Station Parameter Use the combo box to select a station parameter The value of this cell will change as you move between samples that are assigned to different stations Measured Modeled Parameter e Parameter Use the combo box to select a measured or a modeled parameter The cell will reflect the value of this parameter for the sample that is loaded into the report e Unit Use the combo box to select a unit for the parameter becomes inactive if the chosen parameter is unitless e g pH e Format Use the combo box to select the numeric format for the
245. equires the following minimum hardware configuration Supported Operating Systems e Windows 7 Professional Enterprise or Ultimate e Windows Vista Business Ultimate or Enterprise 2013 Schlumberger Water Services AquaChem Help e Windows XP Pro SP3 Note Home and Starter Versions are not supported Processor 32 bit or 64 bit Hard Disk 100MB RAM 2GB or more Recommended Networking Hardware Network Card required for soft key licensing The AquaChem installation package requires the following software configuration Microsoft NET Framework 4 0 or higher Microsoft Access or Access Run time Engine Installation AquaChem is distributed on one CD ROM To install please follow these directions Place the CD into your CD ROM drive and the initial installation screen should load automatically Once loaded an installation interface with several different tabs will be presented Please take the time to explore the installation interface as there is information concerning other Schlumberger Water Services products our worldwide distributors technical support consulting training and how to contact us On the initial Installation tab you may choose from the following two buttons AquaChem Installation and AquaChem User s Manual The User s Manual button will display a PDF document of the manual which requires the Adobe Reader to view If you do not have the Adobe Reader a link has been created in the interface to downl
246. er Services 6 Tools 313 Corrosion 4 Scaling Sample OW 2 67171997 Paame A 119 7462 124 o 299 261 Scaling amp Corrosion Indices Indes If you want to calculate the corrosion and scaling indexes of a sample in the database select the sample first then select Tools gt Calculators gt Corrosion and Scaling menu command The calculator will display as shown and will be initialized with the values for this sample If you launch the calculator without selecting a sample first then the screen will open with empty fields which you must fill When the fields are ready press the Calculate button You may test how the LSI and RSI react to changes of one or several parameter e g for rising temperature by changing the field values Note that for if the calculator has been initialized from a existing database sample and the Calcite saturation index has been calculated This value will be displayed at the bottom of the screen which may help to interpret the RSI and LSI If there is a major discrepancy between the empirical indices and the modeled saturation index you should proceed with a PHREEQC simulation on this sample The PHREEQC Calcite saturation index value reflects the sample stored in the database The comparison of calcite scaling indices such as Langelier and Ryznar to the PHREEQC saturation indices should only be verified as long as the original input parameters temperature alkalinity calcium etc have not been chan
247. er and station selection The information of each of the 5 tests are shown Man Kendall seasonal Mann Kendall Sen Test Linear Regression and Trend Test Spearman Correlation Please note that the linear regression coefficient detects linear relations only and is sensitive to outliers The Spearman s rank correlation coefficient detects any monotonic trend and is not limited to linear Generates a time series diagram including the Sen slope the linear Time Series regression and the water standard for the active parameter The data Plots points are shown as raw data and averaged data points if this option has been selected Displays a summary of each station in the database that has an o analyzed parameter value including the Min Max Count date of the Y First Sample and date of the Last sample Paame Displays a list of stations that contain data for the selected parameter including the Min Max Count date of the First Sample and date of the Summary Last sample Options 2013 Schlumberger Water Services AquaChem Help The options tab allows you to configure the various input and output options for the trend analysis Once you have specified the desired options you can save the configuration by selecting the Save button from the row of buttons along the bottom of the dialog is LS Trend Test ce t fal Title Default Trend Test Description 99 upper confidence limit Trend test showing 9
248. er types on the same plot The number of analyses that can be illustrated at one time is limited because of the lines The plot has the advantage that unlike trilinear plots actual parameter concentrations are displayed An example of the Schoeller plot and the corresponding Schoeller Plot Options is shown in the figure below Concentration mal Format pa nG CA NA cL D4 Hco3 Parameters Set Default Aw OK Cancel X Axis frame Customize the list of parameters to be plotted New parameters can be added to the list by clicking the ba button and selecting a parameter from the list of available parameters The new parameter will then be added to the bottom of the list Parameters can be removed from the list by selecting the parameter and clicking the x button The order of the parameters 2013 Schlumberger Water Services 4 Plots 213 in the list can be modified by selecting the parameter and using the El or buttons to move the position of the selected parameter Parameters can include ratios sums or differences Na Cl Ca Mg Cl S0O4 Simply manually enter these operators in the parameter field Click the button beside Format to set the axis options Y Axis frame The y axis for the Schoeller plot is concentration of the chosen parameters The Unit combo box will allow you to choose the appropriate units If ions are portrayed in a Schoeller plot then it is recommended to use the meq I
249. erals Exchangers 0 741 0 1473 0 AAA Save Exchangers Exchanger and mineral composition can only be defined under the initial concentrations format The respective datafiles are time independent Solutions may also be bound to time dependant boundary conditions such as recharge and point sources Among those only the creation of recharge concentrations is supported for the time being To create recharge concentrations simply select Recharge concentrations from the Format combo box in the General tab Format Initial concentrations ti Initial concentrations Unit E The preview grid for solutions will now be filled with multiple records shown below The number of time steps and the simulation duration is read directly from the project vmf file and is also displayed in the project setting grid on the General tab For the time being the composition of every step is kept 2013 Schlumberger Water Services constant This grid is editable you may add or delete rows and change the start stop values for every row For example if the solution includes a parameter for temperature you can manually change this value for every time step while the composition of the water remains constant 5 pece J65 0 00337 0 00107 0000 3533 00 0092387 0 0028155 re fal 0 00337 0 00107 00 0029593 0 0092387 0 0028155 fall 10395 0 00337 0 00107 0 0029593 0 0092387 0 0026155 1095 1460 0 00337 0 00107 0 0029593 0 0092387 0 0028155 1460 1825
250. erature pH TDS alkalinity and calcium Various ranges and associated risks of scaling or corrosion have been suggested and AquaChem follows the ranges outlined below in table 1 and 2 Ranges and comments associated with the ranges may be changed in the File gt Database gt Ranges section Table 1 Ryznar stability index Value Interpretation lt 5 Heaw scaling 5 6 Mild scaling 6 7 Little scale or corrosion 7 7 5 Corrosion significant 7 5 9 Heavy Corrosion gt 9 Corrosion intolerable Table 2 Langelier Saturation Index Value Interpretation lt 2 Serious corrosion CaCO3 dissolution 0 5 2 Slightly corrosive but non scale forming 0 5 0 5 Balanced but pitting corrosion possible 0 5 2 Slightly scale forming and corrosive gt 2 Scale forming but non corrosive LSI and RSI are empirical methods based on a limited number of parameters and taking in account the precipitation of calcite only They are useful in that they can be easily calculated and interpreted by means of tables such as table 1 and 2 and cover the most common scaling thread calcite However we suggest using the scaling and corrosion calculator only for a preliminary overview and base corrosion and scaling predictions on a PHREEQC simulation PHREEQC will provide more reliable results in that it is based on a thermodynamic dataset and includes more corrosion scaling relevant minerals and parameters such as Eh Mn Fe iron hydroxides etc 2013 Schlumberger Wat
251. ere created to match the selections as shown below 2013 Schlumberger Water Services 2 Getting Started Define Symbol or Line Symbols Options Defaut Simbol Name on Legend Default Auto Select All 4 a K Al Unselect All Symbol Preview SSeS es 7a x Apply Color Schema W Outline e Fill e Line Once you are finished creating the symbols and defining the symbol properties Select Apply Select Close In your active samples list you are ready to assign these symbols to the samples O 2013 Schlumberger Water Services 2 AquaChem Help DEAR IBxBIA xX IA DEBERES D Stations Samples 06 08 1993 15 06 1994 25 07 1995 08 02 1996 06 06 1997 30 07 1998 08 01 1992 06 05 1993 06 12 1994 21 07 1995 24 07 1996 06 01 1997 24 07 1998 15 07 1992 25 05 1993 23 05 1994 06 12 1995 25 07 1996 15 05 1997 07 12 1998 OOOOOOOOOOOO0O00000000 E e x A Select the first seven samples in your sample list To do so click on the first sample hold down your left mouse button and drag your mouse down to the 7th sample Select Assign Symbol from the main menu under Samples ssign Symbol Symbol Name 01 Default 02 Mil 03 Mw 3 04 Ow 2 The Assign Symbol dialogue will list the available Symbol group names and the corresponding symbol as defined earlier Select the second symbol 02 MW 1 Select Assign
252. eries plots Specify the percentile value that should be applied to the control line Show hide the results of the Shapiro Wilk test in the result table Show hide the results of the Discordance Test in the result table Show hide the results of the Rosner s Test in the result table Show hide the results of the Walsh s Test in the result table 274 AquaChem Help Change the symbol of the data points displayed on outlier time Symbol did series plots Results Once you have specified the Stations amp Parameters and have configured the input and out Options you can run the outlier tests To run the outlier tests click the Run button located along the bottom of the Outlier Test dialog Depending on how many parameters and stations are include in the test this may take a few minutes to complete The results will display in the Results tab ioi xi Stations amp Parameters Options Results 1 644854 1 1 1992 1 1 2008 4 Data aggregation Average Min Points Max ND allowed 80 Correction for ND method ND MDL Factor ND Factor 0 5 Row Station Parameter Unit Standard minMDL Non Detects Outliers MDL gt 0 5 Total samples Valid samples Years with Data D H Z H H M w 1 Sample_Depth Miw 1 Temp i Mw 1 pH_field Miw 1 Cond Mw 1 TDS Mi 1 Ca Mi 1 Ma M1 M1 Mw 1 Mw 1 Mi 1 M1 E olw m AN A wln gt o 00 00000000000
253. ermometer for which you observe the best fit e Develop new chemical thermometers for parameters or parameter ratios which show linear behavior in this plot For a list of the available Geothermometers please see the Thermometers options in the File gt Database dialogue The Geothermometer plots display most commonly used geothermometers An example of a Geothermometer plot and the corresponding Geothermometer Plot Options dialogue is shown in the figure below O 2013 Schlumberger Water Services 192 AquaChem Help Geothermometer Plot Options E x e Geothermometer 10 Axle Plat x axis Format El Title EE Lines Ej a axis format Y Legend O Show Grid Symbols E F Label E Thermometer List Wa LI CL 10 NAJLI CL 10 log SiO2 J460 3 455 JTE 3434 JE 3500 TA 000 k The following section describes some of the features and options of the Geothermometer Plot that are not covered in the Common Plot Features section Geothermometers are generally expressed by the formula K 1000 a b loz x where x is the SiO2 concentration or Na K etc log x values plot on a straight line as a function of 1000 T The coefficients a and b are obtained empirically from deep borehole data with in situ temperature measurements Axis frame Click the button beside X axis format and Y axis format to access their respective options dialogues Plot frame Click the button beside Title Legend Symbo
254. ersion This function allows you to calculate geographic coordinates from projected UTM coordinates and vice versa for stations in your database Geographic and UTM station coordinates are stored in separate columns in the aquachem database and can be included in exported station data e g KML SHP etc To use this tool select Tools gt Calculators gt UTM Calculator from the main menu The UTM Conversion dialog will appear on your screen 2013 Schlumberger Water Services 6 Tools 315 UTM conversion xl Mode Geographic to UTH Datum NAD83 W6S84 a Select the desired conversion type from the Mode combo box If you wish to calculate UTM coordinates from Geographic coordinates select the Geographic to UTM option If you wish to calculate Geographic coordinates from UTM coordinates select the UTM to Lat Long option Geographic to UTM When this option is selected you must also specify the associated datum of the existing geographic coordinates UTM to Lat Long When this option is selected you must also specify the associated UTM direction and zone of the coordinates Location Direction n gt w y one Click the Calculate button to calculate the coordinates Please note that any existing coordinates will be overwritten with the new values Retardation Retardation factor Rf for a particular chemical species is the ratio of solution velocity and species velocity or the ratio between the rate of
255. ersions for length time volume density mass etc When you access this tool the Unit Calculator dialogue will appear as shown below Unit Calculator cubic meters m equals 264 2008 il Click on the l button and select the desired category from the combo box at the top of the dialogue enter the value and units in the fields below and the new value will be automatically calculated In addition you can modify the existing conversion factors or create new ones Press the Options button and the following dialogue will be loaded Unit Conversion Options Convert from cubic meters m3 Cubic yards Cubic yards Gallon Uk Gallon UE Gallon LIS Gallon US Type Unit nit Factor Factor i cubic meters m3 cubic meters m3 1 Select the Unit Type from the combo list at the top or press the ES button to load a list of available unit types and options to create a new unit type The list below will now show all conversions available for this unit type and the conversion factor associated with each You dh may enter or edit all factors or create new conversions using the button Then enter 2013 Schlumberger Water Services 6 Tools 311 the appropriate conversion type and factor for this new conversion Once you are finished press Save to save any changes you made to the conversions Press Close to return to the Unit Calculator tool Calculate Facies This command calculates t
256. es ain x 3 AquaChem Menu Commands 105 Aliases i s Calculations Parameter Group Chemicals Master Table Total Concentrations a al Database Parameters Parameters in Group DOPRCO Lemna eps Sr 8 O Standards Configure Standards Import Thermometers AE al a a zzz ZE ZE Z z HRN Ze zzz OnonwvrvsmAaAMNeaoOLT oz mint For your convenience AquaChem comes with the following pre defined parameter groups Show analyzed values only hides all parameters for which there are no assigned measurement values Anions e g Cl F SO42 etc Cations e g Ca2 Na K Mg2 etc Gas O2 CO2 NO2 etc Isotopes 180 2H 14C etc Organic Chemicals BTEX Vinyl Chloride etc Overview pH TDS Cond Major ions By selecting a parameter group from the combo box you can view which parameters belong in a selected group one parameter may belong to multiple parameter groups To add remove parameters from a parameter group simply select the parameter from either the full list on the left side or the group list on the right side and press the Bl or Mi button to move the parameters accordingly You may also create new parameter groups and add any combination of measured parameters to this new group To create a new parameter group Press the l button beside the list of Parameter Groups 2013 Schlumberger Water Services 106 AquaChem Help Parameter Groups Organ
257. es a linear regression algorithm to generate the correlation coefficient and the Euclidean distance between a selected sample and all other active or selected samples Samples having a chemical composition similar to the selected sample will have a correlation coefficient close to 1 The correlation coefficient is a function of ratios rather than absolute values The difference in absolute concentrations is expressed by the Euclidean distance fl where xik denotes the kth variable measured on sample i and xjk is the kth variable measured on sample j For each sample n variables are measured The distance between sample i and sample j is dij 2013 Schlumberger Water Services 240 AquaChem Help e a ci E i a Sample x B sam ple x C sample x A In the examples above comparing Sample x to Sample y the following conclusions can be made A high similarity B high similarity but sample y is diluted with respect to sample x C low similarity 5 5 Mix Samples The Mix Samples Report generates solution concentrations resulting from the step wise mixing of specified proportions of two selected samples from your database When you select Reports from the main menu and then Mix Samples the following dialogue will appear Mix Samples Select Solutions MNa La C1 504 22211935 Ow ES Ow el la Ow 2 35 19 0W w 2 96 Ma Ca C1 504 422411996 Mode Parameters st ee Simple Mixing Na C Optimiz
258. es or erroneous information At the bottom of this dialogue you will see two buttons 2013 Schlumberger Water Services 3 AquaChem Menu Commands 3 5 _ Save The Save button will save any changes you make to your database _ Clase The Close button will close the dialogue and return you to the main AquaChem window Aliases This option allows you to adjust the parameters which are used for some of the internal calculations in AquaChem Some parameter names have been hardwired to AquaChem for these calculations For example in order to calculate the hardness given by the sum of Ca and Mg AquaChem must know if these parameters are called Ca or CALCIUM in the database Database l e a ioj x Measured Parameters Chemicals Master Table Database Parameters Description Database Parameter 180 of dissoved 504 180 of water oxygen Bicarbonate Calcium Carbonate Chloride 7 Conductivity uS cm Depth of sampling point m Deuterium Deut Dissolved Oxygen DO_Field eH mv FieldpH HTC Effluent Volume Field HTC Mass Field HTC Specific surface area field Hydroxide Hydroxide Lab EC SC_Lab Lab pH PH_N Lithium Li Magnesium l Measured alkalinity ALK Measured Hardness mg l CaCO3 HARD_F Nitrate NO3N APRO KF i Mandatory fields Holding Times Configuration Parameter Groups
259. esent you with a blank grid Spreadsheet containing 20 rows and 5 columns as shown below 2013 Schlumberger Water Services 5 Reports 289 Report Designer x 1 78 8 El You will see that the rows are numbered and the columns are lettered similar to MSExcel to allow you to quickly locate cell locations in the grid At this point you may begin to add values to the cells You may fill cells with text database parameters or with a function calculation Double click on the cell in the upper left corner Cell A1 and the Cell dialogue as shown below will appear O 2013 Schlumberger Water Services 29 AquaChem Help Type Text sf Span next lo cells Alignment eft justify gt Text This dialogue allows you to control the contents of the selected cell Cell contents must be assigned one cell at a time Below are the options available for each cell Type Click on the 7 button and you may choose from the following cell types Text Enter the desired text for the cell Sample Description choose from a list of Sample Description parameters Station Description choose from a list of Station Description parameters Measured Modeled Value choose from a list of Measured or Modeled parameter values Ratio choose two parameters to show as a ratio Function Value choose from a list of available calculations Range Name select from a list of available Ranges Thermometers select from a list of G
260. essrsesersrsesrrsenerreseoseserersessosesrrsesersrststesesersrsensesessrsensrsesessererseresersesereen 141 AUto Generate Symbols ii A A a a fee ceed O aatea 141 ASSIN Station AA ea a a E A NN 141 2013 Schlumberger Water Services 4 AquaChem Help Representative ON Odd A dane E Meme vetenianoseca ease tersaceteass 141 GotoNext Selected CTR ES aes acces asco cerca ceca nad AAA eae 141 6 gt Plot Mente diia 151 New a osa 151 Open CONT CULATION ui A A ada 151 SAVE COMMAUNAU OM nn tedte chauueedetecus ean sanusaedaembandedeepoeeaseraieneeeenney 151 Close APIO Sta E E AS A A RA EA AAA Rada 151 LISCORPIOES a A teasanoanbes 151 Define MDI sacdesdeagnn von deaenosvavecadcadduscse ound E iea eSATA NESES Oea evaasbapsencveres 151 SHOW Salm Ole Data eaesaaveawonsaevannateacedeechasuoueetecuseehenuianetaones a T EAR aT 151 IdentierPlOED ainia adi PEA cata 151 NM a cece om etree papier eda a a a ne a dae ee ees 151 Se RS CU trme tetanen et ina 151 PANTIES sss ed ces tea es a ne aN Seana ote caudate e fant Leia ebay ia Ai Arete OS 151 FT Reports Menu Canina S r N 155 Deena A A E E EE T EE E T 155 COMP ale Sample nr id A aE aa aeaa ias 155 Mix Samples ira di 155 Water Quality Standards ita o 155 Hardness Dependent Standards niacinionnin ar di iia 155 ROCK Source DOUE A don 155 Statistics ina tiros 155 SUMMA AS La LIS ES ARA RA SAO 155 Correlation Mat Ari cise tnsustldee ESKAE EEE EEE REEE AE REKETE EEEN dee EEEE EN NEEE A N ri aai 15
261. et NOTE You may generate single page and multi page reports Selecting multiple samples and generating a Sample Summary report will generate an individual report for each selected sample allowing you to scroll through them using the scroll buttons at the TOP of the report window Printing the report at this stage will print a report for ALL selected samples Alternately if you generate the Sample Summary report while only one sample is selected the report will be created for that samples and you will be able to scroll through all samples in 2013 Schlumberger Water Services 5 Reports 285 the project using the green scroll buttons at the BOTTOM of the report window Printing the report will produce a printout of this sample ONLY Clicking the Close button closes the report This report will be edited in Report Designer NOTE When you save user defined reports the report template information will not be saved only the report contents are saved to a file 5 11 Thermometers This report lists the geochemical thermometers and their estimated temperatures which are calculated using the formulas defined in the Thermometers tab of the Database This report may be edited in Report Designer 5 12 Isotopes This report lists the concentrations of isotopes 180 and 2H as well as infiltration temperature and height for 180 which are calculated according to formulas specified in Calculations tab of the Database This report may be edi
262. eter as an inside circle of the pie plot Click the ES button to select the parameter from the list and enter the Maximum Value for the parameter The samples containing a Proportional parameter concentration equal or greater than the Maximum Value will have an inside circle with the maximum radius The inside circles for samples with Proportional parameter concentrations less than the Maximum Value will have a proportionally smaller radius An example of a Map Plot with Pie charts as sample symbols is shown below O 2013 Schlumberger Water Services 202 AquaChem Help I I I I l I I I I I I 3115165 SA0 5201716 53063 0a 5520035 AL Radial Diagram tab This plot will display a Radial Diagram of the selected parameters at each sample location Map Plot Options NE xl Radial Diagram AMES Minimum Masmum Unit Symbol Size Log scale fe x Fill Style Fill Color Fill Pattern Set Default Apply OF Cancel 2013 Schlumberger Water Services Parameters list Click the la el button to add parameters to the radial diagram and the x to delete them Use the El and buttons to change the order of the parameters Axes frame Set the Minimum and Maximum values for the axes AquaChem will select the optimum values however they may not be what you want Select the units for the parameters using the Units combo box Set the Symbol Size This value is the radius of the symbols as they app
263. ever you can save it to where you would like O 2013 Schlumberger Water Services 5 Reports 231 j pe Save As QU de gt Computer Data D My Documents AquaChem Charts v 43 Search Charts Organize v New folder j CA0202INF01 Name Date modified Type El Recent Places de Downloads No items match your search Google Drive Libraries Es Documents A Music Pictures F Videos E Computer L System C c Data D G HGAProjects 1 ma o gt Save as type Excel files xlsx x Hide Folders Once you have provided a name and select Save your Excel spreadsheet will open You will find several worksheets one for the data and then one for each of the charts 2013 Schlumberger Water Services AquaChem Help EE A CN AE Appendix B charts xlsx Microsoft Excel Home Insert Page Layout Formulas Data Review View Developer QuickChecker Foxit PDF mM N o Tb ws oa GEES 6 E 8335355 Pa p DRG sjel a ceja EJE 28358 TITLE GOES HERE Well MA 1 3 MW 3 Time Series MW 2 Time Series lt MW 4 Time Series 2013 Schlumberger Water Services 5 Reports 233 5 2 Common Report Features Although each pre defined report has unique characteristics there are also a few buttons and options that are common for all reports These buttons may be found below the Parameters list in the Report Options dialogu
264. f this dialogue and this will load the Save Settings dialogue as shown below Save Setting as sa xl Save Settings az Name Default Description List of Existing Settings Default Contaminants In this dialogue enter a Name and an optional Description for the new Table View you have created and press Save to return to the Table View settings dialogue Saved settings can now be retrieved from the Settings combo box of the Table View Settings dialogue In addition this new Table View will now appear under the AquaChem View gt Table View menu below the Default table view The Options tab allows you to further customize the report 2013 Schlumberger Water Services 134 AquaChem Help Format Samples as Rows Highlight E seedances Eor 0 Show Standard m Non Detect Code pooo Not Analysed Code Show MDL from sample Statistics Stat Param MIN Minimum MAK Masimum MERC Number of E ajajaja The Format may be set to Samples as Rows standard or Samples as Columns the latter gives a better overview if the spreadsheet contains many parameters but only a few samples In the Highlight Exceedances combo box you may define whether and how values exceeding the currently active water standard will be highlighted The selection includes using a bold font for the exceeding values or marking the cell with background color showing which level of the standard has been offended The legend for th
265. f you find it necessary to make adjustments to the thermodynamic databases we recommend that your save them with a new name This will avoid your changes being overwritten if you ever find it necessary to re install AquaChem Please ensure that if you save the thermodynamic database files with new names you go through the procedure described above to set the new database file as the one to be used by PHREEQC under File Preferences PHREEQC PHREEQC Window Layout To access the PHREEQC input dialogue select Tools from the main menu of AquaChem and Modeling and then PHREEQC Basic This will load the PHREEQC Basic Input dialogue as shown in the following figure O 2013 Schlumberger Water Services 7 Geochemical Modeling with PHREEQC Basic 353 E Simulation l 4 Step General Reaction Temperature Output Navigator Tree Solutions Enter step description Simulation Input Filej Output File Thermo Database Spreadsheet Save Clear Calculator Aun Close The PHREEQC Input dialogue consists of several options and settings that apply to the entire PHREEQC simulation The left side of the dialogue includes a Navigator Tree allowing you to quickly add and modify the reaction options for the current simulation Along the lower part of the PHREEQC Input dialogue there are four tabs Simulation This allows you to define the simulation options main input dialogue Input File This provides a v
266. f you find that your logo seems to disappear after several pages of a multi page report this is likely due to a limitation in the amount of information that can be stored in a document from the reporting component To resolve the problem we recommend using a smaller sized logo lower resolution as the images take the most amount of space To import a new bitmap image file Click button and a new Graphics entry will be created with the name new Picture Enter a Name for the new graphics Click once in the File field and a ES button should appear Click this button to browse the bitmap image file filename BMP and then to import the image click Open Enter the position coordinates of the bitmap the position of the bitmap refers to the X Y page coordinates for the top left corner of the bitmap image Enter the Width and Height of the selected bitmap file The dimensions of the bitmap image refers to the Width and Height of the bitmap image as it will appear on the page The bitmap image will be automatically re sized e g stretched or compressed to fit the dimensions You may also use the navigation and reduce enlarge buttons to change the position and size of the label To modify an existing bitmap file select the graphics from the combo box and make the O 2013 Schlumberger Water Services az AquaChem Help desired changes to the position name or dimensions The x button can be used to remove existing bitmap logos from the lis
267. find the AquaChem help on line http www swstechnology com help aquachem 2014 This online version of the Help can be updated more regularly than the help within the program so check it out for the latest updates to the documentation 1 5 Starting AquaChem To start AquaChem you must have the program installed on your computer If you have not yet installed AquaChem please refer to the section on Installing AqauChem Otherwise start AquaChem by double clicking on the desktop icon AD or by accessing SWS Software Aquachem from your Start All Programs menu Upon starting AquaChem the following Open Database dialogue will be displayed prompting you to select a valid AquaChem database 2013 Schlumberger Water Services 1 Introduction to AquaChem S 2 Open Database JON gt Libraries Documents AquaChem gt v z Organize v New folder EEE S T 12 A Ji Favorites Documents library amp Arrange by Folder ME Desktop AquaChem dg Downloads Name Date modified Type di PHREEQC 6 15 20128 55AM_ File folder 3 Libraries E Demo_Advanced aqc 6 14 2012 3 50 PM AQC File 11 140 KB Documents E Demo_Basic aqc 6 15 2012 10 54 AM AQC File 5 048 KB D Misic E test aqc 6 11 2012 3 47 PM AQC File 3 588 KB t Pictures T Videos Recent Places Computer amp System C a Data D ta FreeAgent Drive 2 Training_Materia 2 protimedb srv File name v AquaChem Database
268. for multiple stations and parameters simultaneously Selecting this option from the Statistics sub menu launches the following dialogue Outlier Test Mal E3 Stations amp Parameters Options Results Defaut v Date Value Value used Outer Show Raw data y ex Save Delete Duplicate New Plot Run Close The workflow for performing batch outlier tests is similar to that of performing trend analysis test Start by specifying the stations and which parameters to include in the outlier tests This process is described on Stations amp Parameters Exploring the Data Before you run the actual outlier tests with potentially hundreds of stations and parameters you should first explore the dataset and check whether there are stations or parameters which should be excluded from the analysis due to insufficient data Use the Show combo box to display various information in the adjacent display area about the selected station and parameter The show combo box provides the following options co Raw Data Statistics Provides a short summary Provides a short summary of statistics statistics Trend Test Summarizes the outlier results for the current combination of parameters O 2013 Schlumberger Water Services Shows all data points including analysis marked as outliers Note that outliers will not ee O in other previews e g in plots 272 AquaChem Help and stations The information
269. from one unit to another may generate many decimal places Use this filed to set how many decimal places you want to appear Default parameter group the parameter group that is loaded by default parameter groups may be defined in File gt Database gt Parameter Groups Highlight exceedences choose whether or not to highlight guideline exceedences If one or all of these parameters are not needed you may hide the respective columns from the Sample Details window Sample Detail Options E N Electroneutrality Ae Sum of Arion Sum of Anions megl Sum of Cations Sum of Cations req Sum lons Sum of lons req calc TDS Calc TOS mas Total Hardness Total Hardness mal Calls Carb Hardness Carb Hardness mg l CaLO3 Mon carb Hardness Mon Carb Hardness mgl CalO3 Cale Alkalinity Cale Alkalinity mg Calls Cale Density Calc Density gema Calc TOC Calc TOC magl Calc TO Cale TOs mas SAR MMH 2 E E Z E 2 E E E 3 2 E E 2 Under the Functions tab shown on the right you may edit the settings of the calculations which appear under the Calculated tab in the Sample Details window These options allow you to control the appearance of the Calculated fields The names of the Calculated parameters can be edited under the Title column The units and number of decimal places for the Calculated values can also be adjusted The order of the calculated parameters can be arranged using the El and El arrows Functions can also be added or remove
270. fy the labels for each individual data point or for multiple data points at once Select the text font and position for the label For more detail see Labels dialogue section later in this chapter Scaled Symbol Size frame Proportional to This option allows you to scale the size of the plot symbols based on a user defined parameter TDS pH Cond etc This allows you to represent an additional parameter on your plot For example in a scatter plot you can display information on three parameters instead of only two X and Y Once the parameter is selected you can choose different units for this parameter Scaled from to Points Defines the minimum and maximum radius of the scaled symbol size The minimum symbol size will be plotted for the lower limit of the proportional parameter value while the maximum symbol size will be plotted for the upper limit of the proportional parameter value The minimum radius ensures that all symbols will be visible even if the proportional parameter value is zero Lower and Upper Limits Defines the minimum maximum value of the proportional parameter to use for plotting a proportional symbol size The lower limit is the value below which the symbol size does not get any smaller e all samples with a proportional parameter value less than the lower limit will use the smallest symbol point size likewise for the upper limit The purpose of the lower limit is simply to set a value below which the
271. g such a field will open the respective file or link It may be useful to link the original laboratory data files or PDF files from which the data was extracted to respective samples Even if the information contained in this file is not actually included in the AquaChem database is then easily accessible Station Details Window The Station Details window is a read write window which means data can be entered saved and read from this window Individual stations can be created edited or vewed using this window To load this window for one of the stations in your active list you can select the station from the active list then double click the left mouse button on it OR select the station from the active list then press the lt Enter gt key on your keyboard OR select the station from the active list and click Station gt Edit from the main menu OR right click on the station from the active list and select Edit An example of the Station Details window is shown below O 2013 Schlumberger Water Services 1 Introduction to AquaChem Station Details Station MW 1 A al ES Parameter Unit Valan nonen EI OOM Station Name MW Location Geology siltygravel Lithology 535250 2 4814315 332 1 well Depth Gradient a a a ta To enter data in the Station Details window simply double click in the desired field and type in the appropriate information Alternatively data can be imp
272. g values for one of the major ions each of the remaining major ions must be present If there is an over abundance of the missing ion s charge e g Cl concentration is missing the sample has already an anion excess the following message will be ee x E a T pa UL Anion surplus Missing Cl concentration cannot be calculated by means of the ion balance Formula Weight Calculator This tool allows you to quickly calculate formula weights for a user specified chemical formula Calculate Formula Weight Ed Formula Naci Formula weight g Mal 58 A4047 Extended Calculate Close When you access this tool the Calculate Formula Weight dialogue will appear Simply enter the desired formula and press Calculate Note that the Formula is case sensitive therefore ensure that you enter two letter elements such as Silicon as Si and not SI In addition only one level of parentheses is taken into account So in case of a formula with two levels of parenthesis such as XY2 3 3AC it will not be calculated correctly In the standard display simply the weight of the specified formula is calculated O 2013 Schlumberger Water Services Calculate Formula Weight i x Formula 504 Formula Weight 9 01 36 0636 Density g cm3 i 1 Activity coefficient i O Molality mol kg f 0 0023 Activity mol kg C 0 0023 Concentration mgl C 243 0409 Concentration ppm C 220 9463 Format 4 scientific 4 Extended
273. ged Once these values are modified the corrosion and scaling indices will be recalculated based on the new input whereas the PHREEQC saturation index will still be based on the initial conditions Oxygen Solubility This function allows you to calculate the oxygen solubility of a given sample as a function of elevation and temperature It is accessed from the main menu via Tools gt Calculators gt Oxygen Solubility 2013 Schlumberger Water Services 314 AquaChem Help Oxygen solubility i xi O0w 2 97 Sample Temperature C Dissolved oxygen saturation values are calculated using the American Society of Civil Engineers formula American Society of Civil Engineering Committee on Sanitary Engineering Research 1960 DOsat 14 652 0 41022T 0 00799107T2 0 000077774T3 where DOsat dissolved oxygen saturation concentration mg L T water temperature degrees Celsius This formula represents saturation values for distilled water at sea level pressure The Dissolved oxygen saturation consecrations generated by the formula must be corrected for elevation above mean sea level due to differences in air pressure as well as differences cause by air temperature changes The correction factor is calculated by the Oxygen Solubility Calculator using the following f 2116 8 0 08 0 000115A E Reference Lin S 2001 Water and wastewater calculations manual McGraw Hill New York pp 6 8 UTM Conv
274. ght Choose the appropriate diffuse layer model for the surface reaction please see the PHREEQC manual for information on selecting the appropriate Diffuse Layer Options for your surface reactions to add a new line to the grid To remove a binding site from the Surface Assemblage select the Binding Site you would like to remove and press the x button Option 2 Implicit 2013 Schlumberger Water Services 7 Geochemical Modeling with PHREEQC Basic You may specify that the Surface Assemblage is defined to be in equilibrium with a solution Simply enter a solution number in the appropriate field Once you have defined the Surface Assemblage you must select the solution with which you wish to equilibrate Each Surface Assemblage is identified by a unique Number and a Description so they can be easily recognized and reused in later simulations The Save Solution as allows you to save the composition of a simulation by creating a new surface assemblage These new elements can then be used as input data for subsequent PHREEQC simulations Each of these new elements must be identified by a unique number that is not already in use If you specify a number that is currently in use the new element will overwrite the old element 7 3 7 Mix Solutions The Mix Solutions allows you to simulate the mixing of multiple solutions together with different proportions of each solution added to the mixture An example of the Mix options di
275. greater detail in the following sections The following shortcuts can be used to reach quickly a specific record without the more time consuming Find operation Click in the column holding the field you want to search Then press the first character of the searched expression on the keyboard The program will jump O 2013 Schlumberger Water Services 1 Introduction to AquaChem to the first expression starting with the respective character Alternatively you may press Ctrl F and type in the text string you want to search for After pressing the OK button the program will jump to the first matching record having a matching field Find Cell l search hor jow If the Find function returned several records in a long list these records may be scrolled through without hiding the unselected records To do so press Ctrl S on your keyboard This will initially take you to the first selected record while pressing it again will scroll through all highlighted records sequentially Cancel Sample Details Window The Sample Details window is a read write window which means data can be entered saved and read from this window Individual samples can be viewed and edited using this window To load this window for one of the samples in your active list you can select a sample from the active list and double click the left mouse button on it OR select a sample from the active list and press the lt Enter gt key on your keybo
276. h often are named and spelled differently resulting in an unreliable match between the database and import file when using names only The CAS Registry number is unique for any registered chemical substances and therefore all parameter matches are effectively realized It must be noted however that the CAS numbers exist only for chemical parameters Parameters such as TDS pH BOD etc do not have CAS numbers If you do not have CAS numbers in your file then leave this box unchecked The import routine has an option to Check for existing Samples this will allow you to add data to already existing samples in your database When this option is enabled AquaChem will check for existing SamplelDs in your project database and if an identical SamplelD is found in the database the import data will be written to the corresponding sample If the import field includes data which is already in the database the data in the database is automatically overwritten This feature is useful if data for the same dataset has been analyzed by different labs and must be imported from different source files If the Add all imported records as new samples option is enabled every record in the import file will create a new sample in the database regardless if an identical SamplelD exists or not Please note that this may lead to duplicate samples being created in your project database Example To import a data file into your AquaChem database please follow these ste
277. h plots will be printed their position size and which plot template will be used A list of Available Plots will appear in the upper left corner of this window This list represents the plots which are currently open in AquaChem Select the plots you want to print by placing a check mark in the box beside the appropriate plot name The piper plot is already selected by default If you have generated several plots you have the option to order them by station by select this check box under the list of available plots The plot will be automatically sized to fit the page layout If the default page settings are not suitable you can manually change the position of each plot using the options provided in the Axis tab Length and Origin AHS Legend A ES Length cm 16 E Auto Origin crn 2 7 1435 If you want to display plots on several pages proceed as follows Enter the number of plots per page You will be asked to confirm the number of rows and columns on you page For example if you wish to display 8 plots and you enter 2 rows and 2 column the plots will be distributed on 2 pages 2013 Schlumberger Water Services ES AquaChem Help Next you can select the page layout by choosing a print template The print template will allow you to enter information on the page footer such as project information sample information and company information Under the Page Layout options on the left side of the window you will see
278. he Unit field Select OK Double Click Cell B10 Select Measured Modeled Value from the combo box beside cell Type Select Mg from the combo box beside Parameter Select mg l from the Unit field Select OK Double Click Cell B11 Select Measured Modeled Value from the combo box beside cell Type Select Na from the combo box beside Parameter Select mg l from the Unit field Select OK Notice the color of the cells in the Edit dialogue blue cells indicate that these cells contain Measured values Repeat this step for the remaining ions by choosing the appropriate parameter and placing this in the cell immediately beside the text cell for that parameter Cell Measured Value D9 Cl Once you have finished this step your display should be similar to the one shown below O 2013 Schlumberger Water Services 2 AquaChem Help Report Designer E i Reports Edit Preview ai eneral Report Sample ID SAMPLEID Sampling Date SAMPLE DAT Location LOCATION Major lors magl CAlmg l El CL rrig l Mo Mm 504 Eeue Ma Matrigel HEO3 Sum Shor Sum Cations lon Balance Ratio NaCl Select Save in the lower right corner of the Report Designer dialogue to save the report design changes up to this point You will now add function values for the Sum Anions Sum Cations and lon Balance Double Click Cell B13 Select Function Value from the combo box beside cell Type Select Left Justify from the Alignment field
279. he Watertype water facies expression for all highlighted samples The following dialogue allows you to chose the algorithm to be used in the calculation and the field where the calculated value will be placed Calculate Water Type Ei Fill calculated watertypes into field Watertype The Mode lets the user select whether he wants to use the long facies name which is based on the ions that contribute more than 10 e g Ca Mg Cl S04 or the short mode listing just the most frequent anion and cation The Fill calculated watertypes into field combo box allows you to specify the target field where the value should be stored Every sample must contain a field which contains the watertype and which is automatically recalculated if any changes to chemical concentrations occur however the user may specify a second field holding the water type in short notation This can be useful when creating symbols based on watertypes To implement this use he Calculate facies command and select the Short version in the Mode combo box Then specify a field other than the official water facies field where you want to keep the more precise long notation Next go to Symbols and Lines dialogue and create a new symbol group called Water type Use the automatic function based on the short waterype field to create a new symbol for every distinct value of water facies Ca HCO3 Ca SO4 Na Cl et c In most cases the procedure of calculating the long water f
280. he active graph are linked to the database The plotted point is activated turns red color by default and is selected in the sample list This mode is useful if you are working with a large data set and want to focus on just one graph All plots The sampling point of the corresponding sample is activated on all plot windows and on the sample list If you are working with several graphs you can simultaneously identify a sample O 2013 Schlumberger Water Services 3 AquaChem Menu Commands 155 in all plots by clicking near a point in any of the plots or by clicking on a sample in the active list The sample will become selected in the active list and the corresponding data points will be highlighted in red by default in all the open plot windows If the Table view is open the records will be identified here as well 3 7 Reports Menu The Reports allow you to create a summary of your data from your AquaChem database AquaChem generates seven pre defined reports and also allows you to create your own report templates These reports are all generated in a separate Report window in a spreadsheet view The reports can be printed as is using the Print button on the lower left corner of the window or saved using the Save button The following is a brief summary of the options under the Reports menu For more details on Reports please refer to the Reports Chapter Data Summary The Data Summary report allows you to generate a summ
281. he acute and chronic values are automatically calculated and displayed in the table below for all metals that are hardness dependent The Exceedences tab shows a table with the measured hardness and measured parameter along with respective calculated standards based upon sample hardness for each sample in the active samples list Exceedences will be highlighted with different colors if acute or chronic standards are exceeded The Function tab shows the metal standards as a function of hardness value varying from 1 400 mg L CaCOS3 Creating a New Standard By default AquaChem provides the EPA Freshwater standard However if this standard is not suitable for your project you may modify the standard or create a new standard from scratch To create a new hardness dependent standard select the Options button located in the bottom right corner of the Fresh Water Standards dialog The Hardness Dependent Standards dialog will appear on your screen 2013 Schlumberger Water Services 5 Reports zas Hardness Dependent Standards E xi standard IEPA Freshwater Comment pues Recommended Water Quality Entera 2009 hip aan Unit ug L Hardness interval mg L Calls From EN to 400 Parameter Arsenic Type Constant el xi Associated Total Recoverable Parameter Az tol Associated Dissolved Parameter As diss CCC chronic CMC acute Conversion factor CCC Conversion factor CMC Save Hew Duplicate C
282. he results are also expressed as total prec diss during the pumping interval If you specified multiple minerals in the Mineral tab you can recalculate the output with respect to different mineral by selecting the mineral from the Mineral combobox and clicking Calculate PHREEQC Basic This option loads the PHREEQC Basic Input file dialogue as shown below PHREEOC Basic simulation E Step Solutions Simulation Input File Output File Spreadsheet Save Clear Calculator Aun Close This graphical environment facilitates rapid development of simple PHREEQC simulations Only the basic features of PHREEQC are supported to take advantage of the more advanced features Inverse Modeling Transport and Kinetics you may utilize one of the USGS s PHREEQC versions as explained below AquaChem provides direct access to your AquaChem project database samples for selecting solutions and building the input files New solutions can be easily defined as needed or existing solutions from previous simulations can be conveniently selected AquaChem also supports the use of flexible units for the various chemicals in solution Several simulations can be defined in one input file and processed in a single run Reactions such as 2013 Schlumberger Water Services 6 Tools 335 heating evaporating dissolving or precipitating minerals can be conveniently simulated in step wise simulations with all model
283. hen enter the value to replace or multiply by in the field beside the method combo box Once you are finished click Apply A warning message similar to the one shown below will appear gt The Parameter CH4 For all active Samples ko Will be replaced with a value of 100 Do you wank to continue Choose Yes to proceed or No to cancel the operation The Multiply by method may be useful for correcting import errors E g the X coordinates can be multiplied by 1000 in order to convert the inadvertently imported km values into meters Note that this method can also be used to bulk edit analysis meta information such as Protocol or Method Detection Limit For example if you know that in all imported samples the detection limit of mercury is 1 ng and the method 245 1 was used for analysis the replace feature is the fastest way for updating this information Alternatively this information has to be entered manually in the sample detail screen if it was not included in the import data source Find The Find dialogue allows you to create queries of the samples or stations in the AquaChem database 2013 Schlumberger Water Services 3 AquaChem Menu Commands 125 A x Query E Type Simple search Build Seal Result meta data search Complex search Paramet Find exceedances Find maxima Clear Apply Close You may run a Simple Result meta data Complex Search Find Exceedances Find Maxima or SQL Query se
284. hermal Systems Principles and Case Histories New York Wiley pp 109 143 Giggenbach W F 1988 Geothermal solute equilibria Derivation of Na K Mg Ca geoindicators Geochim Cosmochim Acta 52 pp 2749 2765 Giggenbach W F 1989 The chemical and isotopic position of Ohaaki field within the Taupo Volcanic Zone Proc Eleventh N Z Geothermal Workshop Aukland pp 81 88 Hounslow A W 1995 Water Quality Data Analysis and Interpretation CRC Press LLC pp 75 85 Howard P H et al 1991 Handbook of Environmental Degradation Rates Lewis Publishers 775 p Kharaka Y K Gunter W D Affarwall P K Perkins E H and De Braal J D 1988 Solmineq 88 A computer Program Code for Geochemical Modelling of Water Rock Interactions In U S Geological Survey Water Investigations Report 88 05 Kharaka Y K and Mariner R H 1989 Chemical Geothermometers and their Application to formation waters from sedimentary basins In N D Naser 8 T H Lin S 2001 Water and wastewater calculations manual McGraw Hill New York pp 6 8 Lloyd J W and Heathcote J A 1985 Natural inorganic hydrochemistry in relation to groundwater An Introduction Oxford Clarendon Press McCulloh Eds Thermal History of Sedimentary Basins Methods and Case Histories Springer Verlag pp 99 117 Nordstrom D K Plummer L N Langmuir D Busenberg E Man H M Jones B F and Parkhurst D L 1990 Revised Chemical E
285. hich you are interested common examples include nitrogen phosphorus silica etc Type in a Source Species Type in a Target Species Enter a concentration of the source species in the lower left corner of the dialogue The Conversion Factor is calculated based on the formula weights of the two species the Target species divided by the Source Species e Press Calculate and the concentration for the target species will be calculated This tool is practical for expressing a measured amount of a parameter as different aqueous species when expressed in mg L For example you may receive your Silica results as mg L Si and your database requires mg L SiO2 or H2SiO3 For this you need to calculate the amount of SiO2 that holds the same amount of Silica as given in the lab analysis Nitrogen species such as nitrate and nitrite may are commonly expressed as N or as their actual formula NO3 or NO3 and constitute another good example where the above calculation may be useful The data entered in the Species Converter dialogue shown above depicts an example for converting Si species NOTE The Formula is case sensitive therefore ensure that you enter two letter elements 2013 Schlumberger Water Services 310 AquaChem Help such as Silicon as Si and not SI In addition only one level of brackets is taken into account i e a formula such as XY2 3 3AC will not be calculated correctly Unit Calculator This tool performs basic unit conv
286. hted map click the ES button to load a new file You may load multiple maps into your map plot Use the El and El buttons to change the order in which they appear in the plot and the check box beside the name to show hide the respective map image Symbols tab The Symbols tab in the Map Plot Options dialogue allows you to choose a symbol to represent the samples on the map plot O 2013 Schlumberger Water Services 4 Plots 199 Map Plot Options i J Asis Symbols Pie Chart Symbol Pie Chart Plain Symbol Proportional Size Proportional Grayscale Ple Chart Radial Diagram Stiff Diagram Set Default Symbol frame There are six symbol types to choose from Plain Symbol Proportional Size Proportional Greyscale Pie Chart Radial Diagram Stiff Diagram Depending on the type of symbol you choose the lower preview frame will show different plot and the third tab available only for Pie Chart Radial Diagram and Stiff Diagram will present different options to customize the chart Plain Symbol The Plain Symbol type will plot the symbol shapes sizes and colors as they are defined for each sample group Press the button beside the field to access the Define Symbol or Line dialogue for viewing or modifying the symbol settings for the database Proportional Size Symbols The Proportional Size symbol type will plot the defined symbols at each sample location with a symbol size determined by the value
287. ic Chemicals Dwe rri er In the Parameter Groups dialogue that appears press the E button to add a new item Double click on this label and type in a name for this new group To delete existing parameter groups select an item then press the x button Once you are finished press OK Select this new parameter group from the combo box listing the available groups Use the al button to move parameters from the master list into this group To move several parameters press the lt Ctrl gt key while you select multiple parameters from the source list then press Bl button To remove parameters from the parameter group select the target parameter and press the ol button Once you are finished in the parameter groups dialogue press Save to save the changes and Close to return to the main menu of AquaChem The parameter groups can now be accessed in the Sample Details window To do so open the details for any sample and you should see the following window 2013 Schlumberger Water Services 3 AquaChem Menu Commands 107 j Sample Details Sample 51W4 3 05 a a a al Sore In the Measured parameters tab beside the Parameter Group label there is a combo box listing the available parameter groups for the database indicated by the arrow Simply choose one of the groups from this list and AquaChem will display only the data for the pre defined parameters in that group PHREEQC This option allows you to specify
288. ices 238 AquaChem Help Compare Sample Compare this sample to all active samples la OM 2 55 Ma Ca Ll 504 22141990 Use these parameters for comparison Set Default OK Cancel The top field in this dialogue Compare this sample to all active samples allows you to select a sample to be used in the report Press the Select sample button E at the right side of this field and Pick a Sample dialogue will open up as shown below lt allows you to select a sample for the Report Pick a sample Pit 32 KEEF CaNa 504 CHHC03 67171993 Mi La Na 504 C 6715 1994 Mi La Na 504 C HCO 2501395 Mr Ca Ma SO4 Cl HCOS 2208 1996 My Ca Ha SO4 Cl HCOS 67 15 1997 My Na SO04 ClHCOS 0411935 My Ca SO4 HCOS 00021992 My La HCO5 504 01933 Mi La 504 HCO 3 151394 Mb EE HCOS 504 24201990 a Na Double click on the desired sample to load this into the Report options 2 4 4 z b f 8 3 O dl The Compare Sample report requires you to specify Parameters which will be used in the comparison analysis To add new parameters press the button and select a parameter from the available list You may also include parameter ratios sums or differences e g Na Cl Ca Mg Cl SO4 in the Parameters field simply type these values in manually in the parameter field To remove parameters from the list press the x button The default parameter settings for this report can be changed by modifying the parameters field and pressi
289. ich is sufficiently abundant to achieve a balance and which is not considered important for the type of reactions studied through this model In many cases chloride is a good candidate Further PHT3D requires total inorganic carbon as input as opposed to alkalinity which is usually reported in lab results Again this requires that the original solution is run and total inorganic carbon is read back from the simulation output file Minerals Typically the laboratory results are provided in ppm or percentage mineral related to 1kg of aquifer material PHT3D requires the number of mols of mineral related to the mass of aquifer material in contact with 1 liter of pore water This requires knowledge about the porosity and density of the aquifer material For example an aquifer having porosity of 20 and density of 2 7 g cm3 will have a volume of 4 liter of rock around every liter of pore water resulting in a mass of 10 8 kg of rock material If this rock comprises 10 of calcite the mols of calcite is calculated as 10 8 0 1 FMW calcite 0 1 kg 10 08 mols This calculation needs to be repeated for each mineral Exchangers PHT3D requires the amount of exchange places and the initial occupation of these places with various available ions e g NaX CaX2 MgX2 KX etc As in the previous case the concentrations refer to 1 liter of pore water though in reality these values are rarely available Values provided by the laboratory normally include the CE
290. ided by the total number of samples and multiplied by one hundred N_DBS number of detects below standard number of values below standard for the selected parameter PERC_DBS percent of detects below standard number of detects below standard divided by the total number of samples and multiplied by one hundred N_DAS number of detects above standard number of values above standard for the selected parameter PERC_DAS percent of detects above standard number of values above standard for the selected parameter divided by the total number and multiplied by one hundred TSTAT t statistic calculates t statistic for the parameter LCL lower confidence limit calculates lower confidence limit 5 AT a dJa UCL upper confidence limit calculates upper confidence limit ee ae ee aie yn TI tolerance interval The tolerance interval is a way of determining a range that with a certain confidence level will contain a certain percentage of the population LTI lower tolerance limit calculates lower tolerance limit UTI upper tolerance limit calculates upper tolerance limit MKS Mann Kendall Statistic indicates increasing or decreasing trend MKZ Mann Kendall Statistic approximates Z value for calculating probability GEOMEAN Geometric Mean the mean of n numbers expressed as the n th root of their product P_EXC Probability of exceeding a given value This function assumes that the data is normally distributed It calculate
291. ies of parameters e Station Description Parameters Sample Description Parameters Measured Parameters Analysis Metadata and Modeled Parameters Mandatory parameters are highlighted in yellow A detailed description of each parameter category follows below Station Description Parameters These are parameters which contain general information about the station This data is entered once for every individual station The station can then be assigned to a single sample or multiple samples Typical parameters for the stations are station name ID location area XY coordinates elevation and well depth Station Description parameter values can be text O 2013 Schlumberger Water Services 3 AquaChem Menu Commands os or numbers An AquaChem database may contain a maximum of 255 Station Description parameters Sample Description Parameters These are parameters which contain general information about the sample This category typically includes alphanumeric or data types such as sample ID sampling date sampling personnel etc Sample Description parameter values can be text or numbers An AquaChem database may contain a maximum of 255 Sample Description parameters Measured Parameters These are parameters that are either measured at a sampling location in the field or derived from a laboratory analysis of a water sample taken from that location These parameters will contain numerical values for your sample ex concentrations for
292. iew of the PHREEQC input file in text format Output File This provides a view of the complete PHREEQC output file in text format Spreadsheet This provides a spreadsheet preview of selected parameters from the PHREEQC output file in a spreadsheet format The bottom of the PHREEQC Input dialogue contains several buttons Save The save button allows you to save the contents of the input or output file If the Input File tab is selected the Save button will allow you to save the input file as a PQI file If desired this file may be loaded into PHREEQC I and the simulation may be run using this version If the Output File tab is selected the Save button will allow you to save the output file as a PQO file Clear t The Clear button clears the contents of the input file and allows you to create a clean new input file Calculator i The Calculator button loads the Aquifer Properties Conversion dialogue and allows you to calculate and convert various aquifer properties you require for some of the PHREEQC simulations Run The Run button runs PHREEQC using the current simulation options This button loads the PHREEQC input file and executes the PHREEQC simulation The Run button should only be used after you have 2013 Schlumberger Water Services asa AquaChem Help specified all of the required run options and you are ready to start the PHREEQC simulation It is recommended that you verify the input file b
293. iew the statistical test results Creating Plots Trend analysis plots can be quickly generated for each station and parameter combination in the results tab In the results tab scroll across to the end of the results table so that the last column is visible This column will contain a selectable box in each cell Select the desired 2013 Schlumberger Water Services 5 Reports 269 rows to be plotted So Stations amp Parameters Options Results Max NDZ allowed Correction for ND method ND Factor Row Sen s Test Lin Reg Prob Result Slope Ordinate Lower Limit Upper Limit Result r Slope Ordinate 50 00 no trend 0 no trend 0 000 2 41 no trend 0 no trend 0 000 27 40 no trend 0 no trend 0 000 27 40 no trend 0 no trend 0 000 32 62 no trend 0 no trend 0 000 1 78 no trend 0 no trend 0 000 3 58 no trend 0 no trend 0 000 38 20 no trend 0 no trend 0 000 27 40 no trend 0 no trend 0 000 0 34 0 no trend 0 000 22 64 no trend 0 no trend 0 000 18 38 no trend 0 no trend 0 000 50 00 no trend 0 no trend 0 000 increasing A O o E A i 44 03 no trend 0 no trend 0 000 38 20 no trend 0 no trend 0 000 50 00 no trend 0 no trend 0 000 32 62 no trend 0 no trend 0 000 26 81 no trend 0 no trend 0 000 23 28 no trend 0 no trend 0 000 20 09 no trend 0 no trend 0 000 8 77 no trend 0 no trend 0 000 37 66 no trend 0 no trend 0 000 5 89 no trend 0 no trend 0 000 0 4 Om M2 oo ho 000
294. ilable in AquaChem include e Correlation plots X Y Scatter Ludwig Langelier Wilcox Depth Profile e Summary plots Box and Whisker Grouped Multiple Parameters Multiple Stations Time Frequency Histogram Quantile Detection summary Meteoric Water Line Stacked Bars Multiple parameter plots Piper Durov Ternary Schoeller Time Series plots multiple parameters multiple stations statistical Geothermometer and Giggenbach plot Detection summary plot Probability plots Single sample plots Radial Stiff and Pie Thematic Map plots Bubble Pie Radial and Stiff plots at sample locations Each of these plots provides a specific interpretation of the many complex interactions between the groundwater and aquifer materials and identifies important data trends and groupings In addition AquaChem features a built in link to the popular geochemical modeling program PHREEQC for calculating equilibrium concentrations or activities of chemical species in solution and saturation indices of solid phases in equilibrium with a solution For more advanced simulations you may link to the USGS programs PHREEQCI or PHREEQC for Windows and use your AquaChem samples as input solutions for these modeling utilities Once you start using AquaChem you will see that it is truly one of the most powerful tools available for interpretation analysis and modeling of any water quality data set 1 1 Installing AquaChem System Requirements AquaChem r
295. ill appear on your screen consisting of three tabs Stations Parameters Options and Results Stations Parameters Start by specifying the stations and which parameters to include in the test for normality This process is described on Stations Parameters Exploring the Data Before you run the actual test for normality with potentially hundreds of stations and parameters you should first explore the dataset and check whether there are stations or parameters which should be excluded from the analysis due to insufficient data Use the Show combo box to display various information in the adjacent display area about the selected station and parameter The show combo box provides the following options Shows all data points including samples marked as outliers Note that Raw Data outliers will not appear in other previews e g in plots Provides a short summary of statistics including the arithmetic mean Statistics standard deviation etc Summarizes the normality test results for the current combination of Trend Test parameters and stations The results of each normality tests is shown Shapiro Wil W test Geary s test D Agostino s test Histogram Displays a histogram plot for the current station and parameter Plot selection Displays a summary of each station in the database that has an dl analyzed parameter value including the Min Max Count date of the 3 First Sample and date of the Last sample Para
296. ill overwrite the old element 7 3 5 Adding Solutions In PHREEQC a solution is a set of analyses for a single water sample AquaChem automatically creates a PHREEQC input file from the sample details pertaining to your AquaChem database or from a pure water sample To access the solutions options expand the items in the Navigator tree by pressing the beside Step Then select Solutions and the solutions frame should appear similar to the one below 2013 Schlumberger Water Services 366 AquaChem Help Active Solutions in database IDISAMPLEID WATERTYPE SAMPLE_DATE STATIONID SY d Mw 1 95 La Na 504 E1d HEOS 23001995 Min A 1 96 La Na 504 E HEOS 2001996 by a E b w 1 97 Ca Na 504 CI HCO3 6715 1997 M w fh 96 Ma 504 CI HC03 or171998 Mw A Ca 504 HCO3 67071992 Mi 9 Ww 3 93 CaHCo3so4 678 1993 MW 3 10 Miw 3 94 La 504 HCOS 6715 1994 _M wW 3 m H Solutions Description o Mw 87871992 2 pure Water Default Unit ppm You must specify at least one solution for every PHREEQC simulation file AquaChem allows you to select from two types of solutions 1 Samples from your AquaChem database 2 Pure Water These options are described in detail in the following sections Using Samples from your AquaChem Database To add a sample from your database as a solution select the sample from the list at the top and press the Tr button The sample will then be added to the Solution
297. imited zone Temperature Z Estimated Temperature for a given depth and geothermal gradient Temp gt H H20 I Enthalpy of liquid water as a function of temperature t This is a polynomial function Temp enth water 2013 Schlumberger Water Services s AquaChem Help value a 1 a 2 t a 3 t42 a 4 t 3 a 5 t 4 a 6 t 5 a 7 t4 1 a 8 t 2 a 9 log10 t where a 1 418 84 a 2 10 286 a 3 0 05092 a 4 0 00026309 a 5 0 00000069303 a 6 0 00000000074566 a 7 1209 8 a 8 11 99 a 9 353 76 For more details please refer Fournier amp Potter 1972 Temp gt H H20 v Enthalpy of water vapor as a function of temperature This is a polynomial function Temp enth water vapor enthalpy a 1 a 2 t a 3 t 2 a 4 t 3 a 5 t 4 a 6 t 5 a 7 t 4 1 a 8 t 2 a 9 log10 t where a 1 2035 a 2 5 0499 a 3 0 057399 a 4 0 00030426 a 5 0 00000079095 a 6 0 00000000086968 a 7 1342 4 a 8 13 298 a 9 396 29 For more details please refer Fournier amp Potter 1972 SiO2 gt H H20 I Enthalpy of liquid water as a function of dissolved silica This is a polynomial function enth a 1 a 2 SiO2 a 3 SiO2 2 a 4 SiO2 3 a 5 log10 SiO2 where a 1 42 198 a 2 0 28831 a 3 0 00036686 a 4 0 00000031665 a 5 77 034 For more details please refer Fournier amp Potter 1972
298. ing this command restores all the samples or stations to your active list e g any samples that you omit can be reinstated into the active list by choosing Show All Ctrl A option from the Filter menu Omit All This option hides all samples or stations that are currently listed Show only selected This option allows you to display only the selected sample s or station s All non selected records will be hidden from the active list When selecting samples stations in the active list with the mouse remember that AquaChem supports the standard Windows selection functions press lt Shift gt or lt Ctrl gt to select multiple records Omit selected This option hides the selected sample s or station s from the active list These samples or stations are not deleted they are simply not shown in the active list window so that you may work with a subset of the database Invert Selection Use this command to select all records that are not selected and de select all records that are currently selected Select Associated Samples Stations Use this command to select all samples which are associated with a station s or vice versa For example if you are in Stations mode and you want to locate all samples which are associated with a selected station simply click Filter gt Select Associated Samples then switch to the Samples tab and those samples which are associated with that station will be highlighted This command can be applied to multip
299. ion Once you ve selected the data series click the Calculate button to calculate the coefficients NOTE The selection must include more than one point Formula frame This frame allows you to enter custom values for the linear regression equation constants If you used the Linear Regression frame to calculate values based on data points these values will be displayed in this frame If the Calculate feature was used this frame will also display statistics of the calculations Adding a Horizontal Line Time Series and Box and Whisker plots To add a horizontal line to a Time Series or Box and Whisker plot to represent a feature such as a Maximum Concentration Limit line simply create a new line in the Lines dialog and edit the line name as you would like it to appear in the plot legend Then in the Formula frame enter the Y axis value where you would like the line to be positioned in the b field of the y mx b formula The line can be included in the plot legend using the Legend dialogue 2013 Schlumberger Water Services 4 Plots 169 Line Properties tab Use this tab to customize the line appearance on the plot Auto PANIS Auto Line Width Hl mm Apply OF Cancel Style frame Set the Style Color and Width of the line X Axis Limits frame Set the maximum and minimum X value for the generated line If left and right are set to Auto the line will span the entire plot Format dialogue This dialogue is onl
300. ions for the Pie plot parameters to be plotted their color and pattern etc Once this is done click OK A pie plot will be created for every selected sample Right click on any of the pie plots to launch the Pie Plot Options dialogue and use it to customize the plots for each sample Sample At the top of the Pie Plot Options dialogue there is a Sample field which identifies the active sample s associated with the plot options dialogue If you have created several Pie charts you can use the Sample field to select and modify the settings for each pie plot individually or several at once as shown below 2013 Schlumberger Water Services 20 AquaChem Help Sample CID SAMPLEID LOCATION WATERTYPE SAMPLE_DIAT a Ca Ha 504 C 0 75 19 Ca Ha S04 ClLHCOS To make changes to multiple plots simultaneously simply select all of the samples you wish to edit in the list above using your mouse make the required plot changes then click Apply This is useful for normalizing the axes scales units and general formats for each of the open Pie charts If just one sample is highlighted and selected in this dialogue then the changes will only be applied to this plotted sample Parameters frame Parameters list contains the parameters that will be plotted on the Pie chart Existing parameters can be changed by selecting the parameter and then typing in the name of the new parameter in the same field New parameters can be added to
301. is intended for displaying one sample per station Where the time series Stacked Bars option will display all samples for the selected station this plot allows you to pick which sample you wish to plot for each station This allows you to make cross station O 2013 Schlumberger Water Services 214 AquaChem Help comparisons WATERTYP GEOLOGY a Na Ca Cl SO silty sand 8 15 1992 MiWw 1 92 CaNa SO4 C silty gravel 8 8 1992 MW 392 Ca SO4HCO ara E M Stacked Bars Samples 1 TG AAA gt el xj Fill Style Parameter Label Ca Color E ES Pattern El gi Axes X Axis ees Samp ID OW 2 52 MALO MINS Ovi y Unit Y Axis os mg L y Concentration mg L Bj Hx yo d E EEEO Plot Title ES Lines E Annotations E Y Legend as Y Show Grid I Cation Anion Bars Bar Width cm fo 2 Set Default Apply OK Cancel In the Options dialogue box you will find the list of samples you selected to be included in your plot You can add or remove samples from this list with the green plus or red x respectively Stiff Plot The Stiff plot belongs to the group of pattern plots see Hem 1985 p 175 It is constructed by plotting the milliequivalents per liter of three or more anions and three or more cations Stiff plots can be used to evaluate the change in water quality at a single location over a period of time or they can be used to evaluate the change in water quali
302. isker Time Depth Profile Detection summary Durov Plot Geothermometer Plot Giggenbach Triangle Histogram Ludwig Langelier Plot Map Plot Meteoric Water Line MWL Plot Pie Plot Piper Plot Probability Quantile Plot Radial Plot Scatter Plot Schoeller Plot Stacked Bars Distance Stacked Bars Stations Stiff Plot Ternary Plot Time Series Multiple Parameters Multiple Parameters Time Series Multiple Parameters Multiple Stations Time Series Stacked Bars Time Series Statistics Summary Wilcox Plot AquaChem allows you to create multiple plots for the same data set and view these plots simultaneously within the Windows environment Each of these plots is explained in greater detail later in this chapter The following section describes some of the features that are common to all plots 4 1 Common Plot Features Although each graph type has unique characteristics there are also many graphical features and options that are common for each one When you select any of the graph types to plot a Plot Options dialogue similar to the one below will appear with default settings for the necessary parameters and plot settings O 2013 Schlumberger Water Services 162 AquaChem Help Piper Plot Options E xj Cations Anions Parameter Parameter fo fh fHeo3 co Heos Po Plot Title a iii E Annotations e Legend za Symbols a M Labels H if Labeled Ticks El Asis Titles El W Show
303. ist and click the Assign button This symbol will then be assigned to the selected sample s To return to the active list of samples press Close To edit the symbol options select Plots Define Symbol or Line and the following dialogue will appear 2013 Schlumberger Water Services 144 AquaChem Help Define Symbol or Line Symbols Options Station Simbol Name on Legend HZ K Auto EI ha HG RA RU S5 TW TA TO 24 gauea x Apply Color Schema e W Outline lw Fill If Line Select All Unselect All Symbol Preview gt 14 D He 0 In this dialogue you can create symbols and symbol groups and define the symbol characteristics The upper portion of this dialogue contains the Symbol Group and the symbols belonging to this group You can create multiple symbol groups for your samples For example you may want to assign symbols based on site however you may also want to assign symbols based on geology aquifer body or another variables To do this simply create a new symbol group define the symbols and assign these symbols to the samples However only one symbol group may be plotted at a time Samples that have not been assigned any symbol of the current symbol group are automatically assigned Symbol 1 of the Default group Symbols Tab There are two default symbol groups included with every new AquaChem database Default and Station The Default symbol group includes one symbol called
304. it hous Concentration Unit w Problem Type Time to reach a specified concentration Sample At the top of this dialogue under the Sample field click on B button and then double click in Pick a sample list to select a sample for which you would like to run a degradation analysis Selecting a sample from the sample list copies the concentration value for the current parameter to the initial concentration field C t 0 Parameter In the Parameter field click on the zi button and select the organic parameter you would like to analyze please ensure that your sample contains a value for this organic parameter Note that the parameter list contains all database parameters which have a corresponding record in the Degradation Rates table available under Tools gt LookUp Tables Half Life After selecting a parameter the Half Life field will be automatically filled in with the appropriate value The combo box to the right of the Half Life field provides options for the Half Life environments Soil Air Groundwater and Surface water for which degradation rates are specified in the database If all rates are known for these environments the list will contain a high low and average half life values for each environment Effects such as dilution transport or adsorption etc are not taken into account with this tool AquaChem includes values for 335 organic chemicals These are taken from the following Reference Howard P H et al
305. ited States Environmental Protection Agency EPA has established standards for metals where toxicity is a function of hardness The water quality criteria for metals can be expressed as total recoverable or dissolved for acute and chronic concentrations The total recoverable also includes the sorbed concentration on particles Acute standards offer protection from toxic effects from chemical concentrations during a shorter term exposure Chronic standards offer protection from toxic effects from a chemical during long term exposure EPA Freshwater standards are mainly used for hardness dependent standards however similar standards can be found in different countries The demo_basic database provided with AquaChem only includes the EPA Freshwater Standards however you may create your own standards When you select this report a Freshwater Standards window will appear shown below O 2013 Schlumberger Water Services 2a AquaChem Help ih Fresh Water Standards Standard Standards Exceedances Function Hardness mg L Calls i 00 Parameter Unit HLTHOND cute Chromic S OOOO E DO Total Recoverable Dissolved Arsenic TR 10 5 1300 Most Stringent Options Esport Close The Standards Tab displays the non hardness dependent standards along with the acute and chronic standards for metals according to the specified Hardness mg L CaCO3 When a new value is entered in the Hardness field t
306. ithin each data class is referred to as the frequency of occurrences This can be expressed as either a percentage of the total number of samples Percents or as the number of samples within each data class Number of hits Select the desired option Click the button beside Format to load the corresponding axis options dialogue Plot frame Click the button beside Title to load the title options dialogue Check the box beside Show Grid to display the grid lines Fill Color and Pattern frame The color and pattern of the bars in the graph can be modified using the options beside Color and Pattern Simply press the ES button to access the various options O 2013 Schlumberger Water Services 4 Plots 195 Ludwig Langelier Plot The Ludwig Langelier plot allows you to quickly see patterns and correlations between the major cations and anions for multiple samples An example of the Ludwig Langelier plot and the corresponding Ludwig Langelier Plot Options dialogue is shown in the figure below Anis Parameters e ces 04 E Format ES cn Symbols 4 Show Grid FT Legend a Label EN The Ludwig Langelier square plot is similar to the projection areas of the Piper and Durov plots By convention the sums of selected cations are plotted on the X Axis and the sums of selected anions are plotted on the Y Axis Each axis ranges from 0 to 50 meq Sample points are calculated as follows anions Cl SO4 HCO3 gt cation
307. its Classes ri Ticks leal Ticks e Plat Title a Symbols Fillcolor Frequency counts M Legend Z 17 Show Grid Fill Color P EN Pattern Bu En Set Default You can easily identify a single sample in a multi sample histogram plot by clicking on the sample in the Active Samples List A red triangle will be displayed on the histogram indicating the range interval of the selected sample this is a unique feature of AquaChem and is not normally found in other histogram plotting software Clicking on a bar on the graph will select all the samples in the Active List which are included within the interval range defined by the histogram bar you selected X Axis frame Use the ES button beside Parameter to select parameter to be plotted on the histogram This field can also handle parameter ratios sums or differences e g Na Cl Ca Mg Cl S04 Enter these parameter combinations into the parameter field manually Unless the parameter you ve chosen is unitless e g pH the Unit combo box will allow you to select the units for the parameter The Classes field defines the number of data classes or intervals into which the range of parameter values will be subdivided Each data class will be represented by a single bar on the histogram Type the number of classes bars in the histogram in the provided field Click the ES button beside Format to load the corresponding axis options dialogue Y Axis frame The number of samples w
308. ivity and Sum of Cations within a range of 90 110 lt 5 Cations 2013 Schlumberger Water Services ais AquaChem Help K Na K meq lt 20 Na gt gt K Mg is mainly provided by the dissolution of dolomite resulting in a Ca Mg ratio of 1 1 Mg Ca Mg meq l lt 40 However calcium has various additional sources such as the dissolution of gypsum or carbonate Most SO4 concentration can be attributed to the dissolution of gypsum Therefore the Ca SO4 ratio must be 1 1 or lower if some Ca is also provided by the dissolution of carbonate Ca Ca S04 gt 50 Chloride is mainly provided by the dissolution of Halite NaCl Therefore the ratio Na Cl is 1 Na Na CI gt 50 or higher if some Sodium is added to the solution by the solution of silicates or by on exchange In a normal groundwater the saturation index of rock forming and reactive minerals may be assumed to be close to O saturation or below Any supersaturation indicated by SI gt 0 will be rapidly compensated by the SI Calcite lt 0 2 precipitation of the respective mineral A significant calculated supersaturation of calcite normally indicates an error in pH measurement or postsampling addition of calcium due to dissolution of carbonate particles in the sampling vessel The solubility of a chemical parameter may be defined in the database dialogue lf a Test for results gt solubility measured result exceeds
309. king with AquaChem this information will be shown in the Xand Y fields of AquaChem and no further conversion is required 8 3 Appendix C Trend Analysis Tests Linear Regression The linear regression simply calculates a regression line on the time value plot A positive slope of the regression line indicates a trend towards increasing values a negative slope a trend to decreasing values However the result of this test should only be used qualitatively and should be confirmed by more sophisticated tests such as Sen s and Mann Kendall The calculated line is drawn on the time series plot O 2013 Schlumberger Water Services 380 AquaChem Help L r A A AAA SO E E Sen s Test Sen 1968 developed a simple nonparametric estimator of trend which is particularly useful for groundwater monitoring applications The method is robust to outliers missing data and non detects To compute the Sen s trend estimator S the individual slopes for any succeeding points are calculated The trend estimator corresponds to the median of all calculated slopes To calculate the confidence limits an estimate of the variance of S is required which may be calculated using the following formula var s a n Dit 5 D 5 Pel where q is the number of values for which there are ties and tp is the number of tied measurements for a particular value The lower and upper confidence limit M1 and M2 c
310. l Param orig Unit orig CASNo Lower orig Upper orig Year Lowerlage Upperlagc Comment a C WHO MCL 1 1 Dichloroethene mg L 75 35 4 0 03 0 C WHO MCL 1 2 Dibromo 3 chloropropane mg L 96 12 8 0 001 0 C WHO MCL 1 2 Dibromoethane ma L 106 93 4 0 0004 0 E WHO MCL 1 2 Dichlorobbenzene mg L 95 50 1 1 0 E WHO MCL 1 2 Dichloroethane mg L 107 06 2 0 03 0 E WHO MCL 1 2 Dichloroethene mg L 540 59 0 0 05 0 E WHO MCL 1 2 Dichloropropane mg L 78 87 5 0 04 0 E WHO MCL 1 3 Dichloropropene mg L 542 75 56 0 02 0 C WHO MCL 1 4 Dichlorobenzene mg L 106 46 7 0 3 0 E WHO MCL 2 4 5 Trichlorophenoxy acetic acid mg L 93 76 5 0 009 0 C WHO MCL 2 4 6 Trichlorophenol mg L 88 06 2 0 2 0 G WHO MCL 2 4 D 2 4 dichlorophenoxyacetic acid ma L 94 75 7 0 03 0 C WHO MCL 2 4 DB mg L 94 826 0 09 0 E WHO MCL Acrylamide ma L 79 06 1 0 0005 0 E WHO MCL Alachlor ma L 15972 60 8 0 02 0 E WHO MCL Aldicarb mg L 116 06 3 0 01 0 C WHO MCL Aldrin mg L 309 00 2 0 00003 0 C WHO MCL Antimony mg L 7440 36 0 0 02 0 E WHO MCL Arsenic mg L 7440 38 2 0 01 0 10 E WHO MCL Atrazine mg L 1912 24 9 0 002 0 E WHO MCL Barium mg L 7440 39 3 0 7 0 0 7 E WHO MCL Benzene mg L 71 43 2 0 01 0 10 C WHO MCL Benzo a pyrene ma L 50 32 8 0 0007 0 E WHO MCL Boron mg L 7440 42 85 0 5 0 0 5 E WHO MCL Bromate ma L 15541 45 4 0 01 0 C WHO MCL Bromodichloromethane mg L 75 27 4 0 06 0 C WHO MCL Bromoform mg L 75 25 2 0 1 0 C WHO MCL Cadmium mg L 7440 43 9 0 003 0 3 E WHO MCL
311. l pressure value for each gas under the Part Press column to add a new line to the grid pa l If you wish to add air to the solution click on lt i button and the major components of air will be automatically added to the list with their partial pressures at 1 bar To remove a gas from the Gas Phase Assemblage table select the gas to remove and then press the x button The Critical Pressure Initial Volume and Temperature information is required for each Gas Phase assemblage in order to calculate the weights of each gas component The default values are Critical Pressure 1 1 atm This is equal to the pressure at which the dissolved gas will start to create bubbles Initial Volume 1 0 liters amount of gas initially in the system Temperature 25 C Finally you can select the solution with which you would like to equilibrate the gas phase assemblage If you do not select a solution from the list you can save the gas phase to equilibrate in a later simulation step Each Gas Phase Assemblage is identified by a unique number and can be reused in later simulations The Save Solution as allows you to save the composition of a simulation by creating a new gas phase assemblage These new elements can then be used as input data for subsequent PHREEQC simulations Each of these new elements must be identified by a unique number that is not already in use If you specify a number that is currently in use the new element w
312. le in the active list The sample will become selected in the active list and the corresponding data points will be highlighted in red in all the open plot windows 4 4 Printing and Exporting Plots Once you are satisfied with your plot s and their design you have three options for producing output e The plot can be saved as a Windows Metafile WMF and printed from an external application or inserted into a report e The plot can be copied to the Windows clipboard and pasted into another supported application ex a graphics program MSPaint or a word processor e The plot can be printed as is or can be incorporated into a Printing Template which can include project information company details and your company logo Export as Metafile When you have any plot window open you can save the plot as a Windows Metafile graphics format by selecting File from the main menu and then Export gt Image In the Save Plot As dialogue that appears enter a filename for this file and press Save You can now open and manipulate this image using a graphics editor or insert this file into a report When using this feature each plot window must be saved individually as a metafile Save plot as Enhanced Metafile emP Cancel Ze Copy Plot to Clipboard 2013 Schlumberger Water Services 176 AquaChem Help To copy the selected plot to the windows clipboard select Edit from the main menu and then Copy If successful a co
313. le stations or samples Use the lt Shift gt or lt Ctrl gt keys on your keyboard to select multiple records O 2013 Schlumberger Water Services 140 AquaChem Help Open Selection This command allows you to retrieve a previously saved data selection Open Selection In the Open Selection dialogue select a previously saved selection from the list and press OK All records belonging to the selection file will then be highlighted in the active list If you want to work exclusively with the samples from the selection file select Show Only selected after opening the selection file Selections can also be retrieved from the active list as shown below Sample List 28 Active Samples El E ol xj Stations Samples Filter Selection WATERT YP 1 MYM 1 32 1951992 Na Ca 504 LI 2 MY 1 35 24141393 Na Mg 504 0 3 Miw 1 34 11541994 Ca Na SO4 Cl 4 Mw 1 35 Waterloo iad 22201399 Ca Na 504 01 a Miw 1 36 Waterloo iad 22013996 Ca Ma S04 Cl l E MM 1 d Waterloo A 601913997 Mg La Na 504 r Miw 1 38 Waterloo MT 7171998 Ca Na 504 L1 Save Selection The Save Selection command saves the list of currently selected samples or stations to your database In the Save Selection dialogue enter the name of the file This file can be opened in later sessions to work with the same subset of the database Save Selection 2013 Schlumberger Water Services 3 AquaChem Menu Commands 141 3 5 Stations S
314. lect the Export button located at the bottom of the dialog box You may chose from three file formats Comma Separated This format is useful when your table is very large gt 65 000 Values CSV rows and you do not want to use the database format Microsoft Excel This is the preferred format if you simply want to create a table XLS for your report This will create a new table in a specified database This will allow you to query out specific results within the MS Access environment e g if you want to know the percentage of insufficient data for a given parameter the number of increasing versus decreasing trends etc Microsoft Access MDB Outlier tests Outliers are measurements that are extremely large or small relative to the rest of the data and therefore are suspected of misrepresenting the population from which they were collected Outliers may result from transcription errors data coding errors or measurement system problems such as instrument breakdown However outliers may also represent true extreme values of a distribution for instance hot spots and indicate more variability in the population than expected Not removing true outliers and removing false outliers both lead to a distortion of estimates of population parameters Office of Envronmental Information U S 2013 Schlumberger Water Services 5 Reports 271 Environmental Protection Agency 2000 AquaChem allows you to run outlier tests
315. lement the third element is lost in the square grid Changing the orientation of parameters in both triangles may improve your ability to detect distinct groups An example of Durov plot and the corresponding Durov Plot Options dialogue is shown in the figure below CA o x Durov Plot Options 15 x Cations Parameter Label Factor Y Legend Symbols gt Label M Labeled Ticks 4 Axis Titles ble es Co aE Anions Parameter Label Factor fuco3 co3 fHco3 fi pH_field pH ZE le Co oo sos fos fi Mo Mo ft Plot Right Plot Title Parameters Cond El Annotations Unit r Axis E Durov Plot Bottom Plot Parameters pH_field a Unit Y Show Grid 1 Plot per symbol Set Default Cations and Anions The Cations specify the parameters of the left triangle Default settings are the major cations Na Ca and Mg however any other parameter can be selected e g gas composition trace elements etc The Anions generally specify the parameters for the upper triangle Default settings are the major anions Cl SO4 and HCO3 however any other parameters can be selected Note that measured Alkalinity is a valid anion parameter provided the respective parameter is known by the system as being the Alkalinity This may be done on the File gt Database gt Alias tab by assigning the respective parameter to the Measured Alkalinity If using the alkalinity in the anion
316. licking on these tabs displays the following windows Station List 4 Active Stations 0 selected 0 0 sl Ol x Sample List 26 Active Samples 0 selected 0 0 Cn Samples Station Samples Filter Selection Filter Selection 7 MON 7 ID Station Date Code WATERTY GEOLOGY SYMBOL REP 535250 2 4814315 silty qravel 8 15 1992 Mw 1 92 Ca Na 504 silty gravel 18 O 535535 5 48143905 silty sand a Mw 6 1 1993 MW 1 93 CaNa SO4 silty gravel 8 O 536668 1 4814036 sandy silt i 6 15 1994 Mw 1 94 Ca Na 504 silty grawel 18 v 536720 7 4814826 sandy grave 7 30 1995 MW 1 95 Ca Na 04 silty gravel 18 C 7 28 1996 Mw 1 96 CaNa SO4 silty gravel 18 O 6 15 1997 Mw 1 97 CaNa SO4 silty gravel 18 O 8 1 1998 Mw 1 98 Na S04 CH silty gravel 18 O 8141992 OW 2 92 Na Ca CI SC silty sand 19 O 6 5 1993 Ow 293 Na Ca CISC silty sand 19 O 6 12 1994 OW 2 94 Na Ca Cl SC silty sand 19 v 7 21 1995 Ow 295 Na Ca CI SC silty sand 19 a 7 24 1996 OW 2 96 Na Ca Cl SC silty sand 19 a 6 1 1997 O0W 2 97 Na Ca CISC silty sand 19 O 7 24 1998 Ow 298 Na Ca Cl SC silty sand 19 O 8 8 1992 Mw 3 392 Ca 504 HC sandy silt 20 O 6 8 1993 Mw 3393 Ca HCO3 S sandy silt 20 O 6 15 1994 Mw 3 94 Ca 504 HC sandy silt 20 O 7 25 1995 Mw 3 95 Ca HCO3 S sandy silt 20 E 8 2 1996 MW 3 96 Ca HCO3 S sandy silt 20 m 6 6 1997 Mw 3 97 Ca HCO3 S sandy silt 20 v 7 16 1992 Ow 4 92 Ca SO4 sandy grave 21 O 5425 1993 Ow 4 93 CaSO4
317. ll non detect concentration are multiplied or the constant value that is assigned to all non detect concentrations The maximum percentage of non detects allowed in dataset If this threshold is exceeded no test will be performed High ND values will be ignored if the ratio between the minimum ND and the ND value is higher than this threshold The minimum number of years with at least 1 sample in the test interval If this threshold is not reached no test will be performed The minimum number of points allowed in the dataset If this threshold is not reached a test will not be performed Confidence for trend tests 2013 Schlumberger Water Services Trend Test Run Test on averaged data Average data by Average method Show Analyzed Rows only Calc Mann Kendall Calc Mann Kendall Seasonal Mann Kendall season length Calc Sen Test Calc Linear Regression Calc Spearman Rank Extrapolate Value years Standard Show standard value Show standard line Save test result Save result in DB field Raw data symbol Aggregated data symbol O 2013 Schlumberger Water Services 5 Reports 267 Choose the desired time interval for averaging data or disable averaging Select the desired averaging method that will be used to average data within the specified time interval Only display rows where the data quality criteria have been matched This is useful for tests with a large number of sta
318. located at the bottom of the Find Duplicates dialog e Select the Assign Selected button to assign the duplicate code to each selected samples To assign a duplicate code to all samples in the duplicate samples list select the Assign All button The primary sample to which duplicates will be compared will be marked with a P Primary in the Dup Type field Highlight Nondetects Selecting this option will load the following dialogue Highlight Mondetects Highlight samples if the concentration of the following parameter it below the detection limit Meas Hardness Selecting the appropriate parameter and clicking OK will highlight all samples that have non detect value for that parameter Highlight Outliers Selecting this option will load the following dialogue Highlight Outliers Highlight samples where the following parameter is marked as an outlier Meas Hardness Selecting the appropriate parameter and clicking OK will highlight all samples that have that parameter marked as an outlier Highlight Duplicates Selecting this option will highlight all samples that have a Duplicate_ID value entered The Duplicate _ID is entered in the top portion of the Sample Details window 6 3 LookUp Tables The Look Up Tables menu displays the available AquaChem tables containing useful 2013 Schlumberger Water Services 32 AquaChem Help hydrochemical information The following tables are used by AquaChe
319. logy for the raw data points on the time series plots Define the desired symbology for the aggregated data points on the time series plot 268 AquaChem Help Results Once you have specified the Stations amp Parameters and have configured the input and out Options you can run the trend analysis To run the trend analysis click the Run button located along the bottom of the Trend Test dialog Depending on how many parameters and stations are include in the test this may take a few minutes to complete The results will display in the Results tab A Trend Test b aois Stations amp Parameters Options Results Max NDZ allowed Correction for ND method ND Factor Row Total samples Valid samples Years with Data Data checks Mann Kendall Sen s Test H z S Z Prob Result Slope Ordinal 100 7 passed 1 0 000 50 00 no trend 100 7 passed 1 975 2 41 no trend 100 7 passed 5 0 601 27 40 no trend 100 7 passed 5 0 601 27 40 no trend 100 7 passed 0 451 32 62 no trend 100 7 passed 2 103 1 78 no trend 100 7 passed 1 802 3 58 no trend 100 7 passed 0 300 38 20 no trend 100 7 passed 0 601 27 40 no trend 100 7 passed 2 703 0 34 100 7 passed 0 751 22 64 no trend 12 100 7 passed 0 901 18 38 no trend 13 100 7 passed 0 000 50 00 no trend 14 7 7 100 7 passed 19 2 703 0 34 increasing 0 a O e fo 16 7 7 100 7 passed 3 0 300 38 20 no trend 0 17 F 100 7 passed 1 0 000 50 00 no trend 18 7 100 7 passed 4 0 451 32 62 no trend 19 8 100 7 pas
320. lose Information for the current standard will be shown in the Hardness Dependent Standard dialog To create a new standard click the New button Specify a Name Description and Units for the new standard in the respective text fields Specify the desired Hardness interval mg L CaCO3 AquaChem will display the metal standards as a function of each hardness value within the specified range in the Function tab of the Fresh Water Standards Dialog Adding Parameters to the Standard Click the F button and then type the name of the parameter in the Parameter field Select the desired type from the Type combo box Choose Constant or Hardness Dependent formula 2013 Schlumberger Water Services 24 AquaChem Help Parameter Arsenic Type Associated Dissolved Parameter As diss Constant The Constant option allows you to define a constant value for both the acute and chronic concentrations In other words these values will not change with changes in hardness CEC chronic CME acute Conversion factor CEC i Conversion factor CMC The chronic concentration also referred to as Criteria Continuous Concentration CCC is an estimate of the highest concentration of a material in surface water to which an aquatic community can be exposed briefly without resulting in an unacceptable effect The acute concentration also referred to as Criteria Maximum Concentration CMC is an estimate of the highest conce
321. lots list Highlight the desired plots by holding the SHIFT key on your keyboard and selecting each plot Select one of the buttons in the Options frame to load the associated options You may change settings for the X axis Y axis Y2 axis if applicable plot Title and plot Legend You may also show hide the Plot grid For more information on these plots options please refer to Common Plot Features Once the desired changes have been made click the Refresh button to apply the changes to the highlighted plots You may also select from the following commands O 2013 Schlumberger Water Services 3 AquaChem Menu Commands 153 Close All Plots closes the highlighted plots Minimize Plots minimize the highlighted plots Restore Plots displays any of the highlighted plots that have been minimized Refresh All Plots applies changes made in the options to all highlighted plots Clone Plot to make a duplicate copy of the highlighted plot You may also select from the following order by options e Plot Title then Y axis Title e Y axis Title then Plot Title You may use the green up and down arrows to order the plots This information is saved within your plot configuration so when recreating plots you can save time Define Symbol or Line Loads the Define Symbol or Line dialogue for defining symbol and line properties as they appear in the plots and graphs For more details on this dialogue please refer to the sections Assign
322. ls Labels and Lines to access their respective options dialogues The Legend and Labels features must be activated checked before the dialogues can be loaded Use the Show Grid check box to show hide the plot grid lines Thermometer List Select highlight the thermometer to be used for the plot For more details on Geothermometers please refer to the following article Kharaka et al 1989 Giggenbach Triangle The Giggenbach triangle provides a visual aid to determine the water rock equilibrium An example of the Giggenbach Triangle plot and the corresponding Giggenbach Triangle Options dialogue is shown in the figure below 2013 Schlumberger Water Services 4 Plots 193 gt Giggenbach Triangle 11 Giggenbach Triangle Options pi x 0 x Giggenbach Triangle Na Ih 000 4 Labeled Ticks Al NA 001 Parameterz A sgilhg El Symbols Lines EN Iv Legend E Label Ej M Show Grid Set Default Apply OF Cancel The Giggenbach Triangle K Mg Na Triangle representation allows you to verify the extent to which water rock equilibrium has been attained The triangle is comprised of three zones e Immature waters at the base e Partially equilibrated waters in the middle and e Fully equilibrated waters along the curve Depending on where the composition of a given sample lies within this triangle you can estimate the extent of rock water equilibrium For mature waters falling near the up
323. lue is the approximate concentration of the analyte in the sample J likely to have a high bias J likely to have a low bias UJ The analyte was analyzed for but not detected The associated value is an estimate R The sample results are rejected due to serious deficiencies in the ability to analyze the sample and meet quality control criteria Presence or absence cannot be verified X The result was rejected because of an extremely low value X The result was rejected because of an extremely high value Ranges Ranges are similar to the drinking water standards they allow you to define qualitative and quantitative intervals for any parameter An example for Conductivity cond is shown in the dialogue above and detailed below Conductivity uS cm 100 1000 natural aquifer range lt 250 low salinity C1 250 750 medium salinity C2 750 2250 high salinity C3 gt 2250 very high salinity C4 Data can be marked as a Natural Occurrence using the provided check box If a natural occurrence range is defined for a parameter the reliability check tool will later be able to detect all concentrations outside this interval The natural for a parameter occurrence depends strongly of the type of water you are analyzing It will be very different whether you are working on surface water ground water or sea water Please review the values included in the startup database and adjust them to whatever value is applicable in your s
324. lution 1 in the mixture solution The Number of Steps value is the number of uniform steps in which to get from m to n parts of Solution 1 in the mixture solution Starting with m parts of Solution 1 and 1 0 m parts of Solution 2 in the mixture solution AquaChem will begin uniformly decreasing the proportion of Solution 1 in the mixture solution while maintaining a total proportion value of 1 0 The final mixture solution has n parts of Solution 1 and 1 0 n parts of Solution 2 The figure below shows the Sample Mixing Report and the results of mixing two solutions i Sample Mixing Report Solution 1 BT 7 7 9 Solution 2 MT 1 992 Percentage of solution 1 in target solution 10 50 Solution 1 1 0 0 10 0 20 0 30 0 40 0 50 Solution 2 0 0 0 30 0 50 0 70 0 60 0 50 SU 105 1960 181 5 1670 1525 1 5 1 14 1 16 1 22 1 26 1 5 1000 0 1000 0 10000 1000 0 1000 0 1000 0 22 0 bf o 4 10 1 11 8 13 5 1250 2699 2453 0 237 7 2216 205 5 15 0 138 77 1324 135 71 134 18 132 65 550 0 233 47 260 64 303 81 335 96 374 15 0 0 0 0 0 0 0 0 The concentrations of each parameter in the first column are the concentrations for Solution 1 The concentrations of each parameter in the second column are the concentrations for a mixture of 0 1 parts Solution 1 with 0 9 parts Solution 2 The concentrations of each parameter in the third column are the concentrations for a mixture of 0 2 parts Solution 1 with O 2013 Schlumberger Water Services 2 AquaCh
325. m for internal calculations and can not be modified or removed Degradation Rates PHREEQC Phases Periodic Table Water Standards Time Series Additionally there is an option to Browse Database which allows you to view any table within the AquaChem database Degradation Rates This table provides a list of Degradation Rates for organic compounds Half life values are available for various phases Soil Air Surface water and Groundwater All half life values are displayed in hours The data from this table is used for the Decay Calculator These degradation rates are from the following reference Howard P H et al 1991 Handbook of Envronmental Degradation Rates Lewis Publishers 775 p PHREEQC Phases The minerals list is read from the PHREEQC thermodynamic database file If no valid thermodynamic database is specified the List of Minerals will be empty This table displays PHREEQC phase names formula and molecular weights Periodic Table This table provides information for all elements in the Periodic Table This includes Name Formula Mass Valence CAS and Group Name Water Standards This table contains all of the water quality standards and guidelines defined in the project database Use the comboboxes located at the top of the window to show specific guidelines levels and parameters 2013 Schlumberger Water Services 6 Tools 325 xl Guideline jwHo Level MCL X Standard Type Guideline Leve
326. mands so Na Ca M s k 4 SAR NOTE The concentrations used in the formula are in meq L MH Magnesium Hazard Magnesium is considered to be harmful for plants but the effect is reduced by the presence of calcium Magnesium Hazard was proposed by Szabolcs and Darab 1964 Me HAS oreo Ti Ve 100 Units are in meq l MH gt 50 is considered to be harmful for irrigation water NOTE The Concentrations used in the formula are in med L Calculated TOC This function calculates the total carbon within all organic species Carbon from inorganic species such as HCO3 CO3 CO2 is not included Calculated TOX Calculated total organic halogens Sum of all halogens e g Cl Br l etc present in ug L mg L or g L in all organic parameters thus Cl from Cl or CL2 is excluded z 180 Average infiltration height as a function of oxygen 18 isotopic composition Coefficients are valid only for a very limited zone and must be established for your area of interest using empirical data T 180 Average temperature of infiltration zone as a function of oxygen 18 isotopic composition Coefficients are valid only for a very limited zone and must be established using empirical data T 2H Average temperature of infiltration zone as a function of deuterium Coefficients are valid only for a very limited zone z 2H Average infiltration height as a function of deuterium Coefficients are valid only for a very l
327. maximum minus minimum IQR interquartile range Q75 minus Q25 MEAN Arithmetic mean average value for the parameter STD Standard Deviation square root of the variance El s ys QUANT non parametric quantile The Quantile is a data value that is greater than or equal to a given fraction of the data values If x is the p quantile then at least the fraction p of the value set lie at or below x at least 1 p of the value lie at or above x For the non parametric quantile calculation no assumption is made for the underlying data set The data is ranked from the lowest to the highest value The quantile p is then calculated depending as follows if number of points is odd 2013 Schlumberger Water Services 254 AquaChem Help Y a 1 21 if number of points is even Ar PA a Caf 12 14 Cl confidence interval The confidence interval gives an estimated range of values which is likely to include the sample mean The estimated range is calculated from a given set of sample data Confidence intervals are usually calculated so that this percentage is 95 but AquaChem can produce 90 99 99 9 or any other confidence intervals for the mean The confidence range is calculated as the upper minus the lower confidence interval NOTE If the result calculated for the Confidence Intervals comes back as 1 INF or 1 4 INF this means that infinity was calculated likely due to invalid parameters Please re check y
328. mbol to the appropriate samples Select Yes to accept this feature or No to ignore this option Step 4 Result Screen The last dialogue in the Import options is a summary of the results of the data import O 2013 Schlumberger Water Services ss AquaChem Help The Result Screen dialogue shows the Number of new Samples and Stations that were successfully imported and the Number of parameters that were successfully mapped and imported Import Options E T E FR Result Screen Humber of new Stations imported fa Number of new Samples imported 28 Number of imported Parameters 43 Previous Werte Before closing the import routine you can save your import settings by clicking the Save button This option allows you to save the import settings file format mapped parameters units factors and constant values for future use When you click the Save button you will be prompted with a Save Import Configuration dialogue as shown on the right hand side Simply enter a name for the import configuration click OK and then Close After successfully importing the data you will return to the main database window showing your active samples and stations This concludes the necessary steps for importing data Import Data settings Once you are finished press the Close button Importing PHREEQC Output AquaChem can import files are that in PHREEQC selected output format This is useful if you 2013 Schlumberge
329. meter Displays a list of stations that contain data for the selected parameter Summa and associated data including the Min Max Count date of the First Y Sample and date of the Last sample Options The options tab allows you to configure the various input and output options for the normality test Once you have specified the desired options you can save the configuration by O 2013 Schlumberger Water Services 276 AquaChem Help selecting the Save button from the row of buttons along the bottom of the dialog al Test for Normality Mel al Input Dutput no Description Default settings for normality tests Geary s test lt 50 no Shapiro Wilk y test gt 50 ND MDL F actor Show Walsh s Test gt 60 0 5 Coefficient of variation 90 100 Min Points 3 95 no Save Delete Duplicate New Plot Run Close Input The input options allow you to configure various input parameters for the normality tests Each option is described briefly below Title The title of the trend test configuration een 2 A description of the trend test configuration ND ND Method Method for Method for handling non detect values 8 amp non detect values The factor by which all non detect concentrations are multiplied or the ND Factor constant value that is assigned to all non detect concentrations MAx ND The maximum percent of non detects allowed in the dataset If this threshold is exceeded no test will be performed
330. minerals so a suggested Gram formula weight for oxides is 89 which is used as a default value O 2013 Schlumberger Water Services 7 Geochemical Modeling with PHREEQC Basic 355 Aquifer Properties Conversion Weight Fe hydrous feric oxides of total iron Gram formula weight for oxides Sites mol ferous iron mol Surface sites Porewater Mass of ferous iron q Calculate Close Exchange Capacity The Cation Exchange Capacity CEC is normally expressed as meq 100g of soil PHREEQC however uses meq I of porewater There are several ways of estimating the number of exchangeable sites and express it in the unit used by PHREEQC If you know the CEC value you may directly enter it and calculate the exchange places Sites within the given aquifer volume Otherwise you need to estimate the CEC The first option lets you select a clay mineral from a list and will use an average CEC value Choose this option if you know the dominant clay mineral of your aquifer If you know only the percentage but not the mineralogy of your clay minerals you may use a formula derived by Appelo 1993 to estimate the CEC CEC 0 7 clay 3 5 org material 2013 Schlumberger Water Services 356 AquaChem Help Aquifer Properties Conversion Y xj General Surface Fanien Exchange Capacity Mineral 4esemblage Weight clap minerals Weight organic matter O lo C Clay fraction consists mainly of C CEC Estimated
331. more text annotations onto your plot Each Options dialogue has the following buttons located at the bottom of the dialogue The Apply button will apply the current plot settings to the selected plot type The OK button will apply the current plot settings to the selected plot type and will close the plot options dialogue The Cancel button closes the plot options dialogue The Set Default button will save the current plot settings as defaults for that plot type This includes plot parameters grid lines axes titles legend appearance and symbol settings but does not include plot titles The default settings will be applied every time you create a NEW plot of that type with the current database The Axes Parameters dialogue has several buttons and functions which are common for most but not all plot types The add button allows you to add new parameters to the plot The add button will load the parameter list dialogue and allow you to select a new parameter from the list of available parameters in your database Simply choose the desired parameter press the Select button and this parameter will be included in the plot When you have chosen all needed parameters click Close to return to the options The button beside a required parameter performs the same function x The delete button will remove the selected parameter from the plot parameters list Bl The up arrow button allows you to shift the selected parameter up
332. mple dates All analyzed parameters in the samples including the units results ND MDL Min and Max e Results per Station matrix showing the number of measurements for each parameter and station combination O 2013 Schlumberger Water Services 5 Reports 237 4 Database AA ES DADOCUMENTS 4 quaChemiDemo age 0 4 30 82 II samples First sample Last sample 7 GEES 51 1998 7 84141992 7 24 1998 7 848 1992 7 30 1998 g 7 15 1992 7 12 1998 CE Unit Results ZND MEL Min Max 30 0 00 0 15 7 mg l 30 0 00 6 8 7 55 mgl 30 1 69 1 1 2 5 mg l 30 1 69 2 2 269 mg l 30 1 69 10 1 6 333 mg l 30 217 1 1 26 9 mgl 17 2 17 0 15 0 02 0 96 mg l 30 1 67 1 1 361 mg l 30 0 00 1 2 601 mgl q 10 00 0 1 0 01 0 1 m 1 3 23 1 1 1 us em 30 0 00 0 35 mg l 30 0 00 568 1470 mgl 29 0 00 464 1514 mg l 2 0 00 0 6 0 78 mgl 14 12 50 0 025 0 025 0 6 Ba o SE mgl 2 8 00 0 01 0 01 0 01 ug l 28 3 45 0 0 0 8 ug 1 50 00 500 500 500 mg l 1 3 70 500 500 500 mgl 30 6 78 0 1 0 1 2 65 4 mar 30 3 23 1 1 de a Print Save E Select the Save button to export the data to a TXT CSV or XLS file 5 4 Compare Sample The Compare Sample report allows you to compare parameters for one sample to other samples in your database This allows you to quickly determine the similarities and differences between your samples When you select Reports from the main menu and then Compare Sample the following dialogue will appear O 2013 Schlumberger Water Serv
333. mported to Lookup table 0 Parameters imported to Databaze O This final tab lets you specify if the parameters should be imported to the Chemicals Master Table only or in parallel to the current project database parameters as well We recommend to import parameters to the Chemicals Master Table only Then review and complete the parameters with missing formula weight and formula information Finally go back to the Parameters and add new parameters from the updated Chemicals Master Table Press the Import button to start the import procedure Note that you will have to confirm the import of parameters where an identical CAS registry number already exists in the target table lf a parameter is to be imported having the same name as a parameter already existing in the target table this parameter will be simply ignored At the end of the import process the number of successfully created parameters in the target table will be displayed on the Import tab Database Parameters The Database Parameters option allows you to modify the data structure of the current AquaChem database project by adding or deleting parameter fields from each of the four parameter categories This option can also be used to modify the attributes of each parameter e g Display label Internal name Molecular weight Charge Units etc or to change to order in which the parameters are displayed in the Sample Details window In an AquaChem database there are several categor
334. n any parameter ratio of parameters or function values It is also possible to add a template and create a print ready output for your report For more information refer to Chapter 5 Reports 3 8 Tools Menu The Tools menu provides access to the data analysis tools including converters calculators and access to the PHREEQC modeling interface The following is a brief summary of the options under the Tools menu For more details on Tools please refer to the Tools Chapter Calculators When you access the Calculator option from the Tools menu you will find the following 2013 Schlumberger Water Services 3 AquaChem Menu Commands 157 options e Aggregate Samples This tool allows you to create a new sample based on a number of selected samples which are aggregated using various algorithms such as minimum maximum median geometric mean etc e Aquachem Function The Aquachem Function is a complement to the Calculated parameters tab available in the Sample Details window It allows you to calculate any function in any available unit quickly and easily based on the selected sample The calculations in the Sample Details window are fixed and typically contain only the most commonly used calculations However if you want to use some of the other calculations the Aquachem Function dialogue provides these options e Calculate facies This command calculates the Watertype expression for all highlighted samples e Corrosion and Sc
335. n for ND method ND Factor Normality test n lt 50 Normality test n gt 50 Row Total samples Valid samples Data checks Normality test Correction Mean STD 4 100 passed False 45 2 2 55 100 passed False 8 98 0 3834 100 passed False 24 9 2153 100 passed False 5 66 0 568 100 passed True 9 54 1 606 100 passed False 7 38 0 439 100 passed True 284 3005 100 passed True E 13 9 17 100 passed True 9 35 8 05 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 Select y Parameter Station y NOTE The Select combo box located at the bottom right corner of the dialog provides various options for automatically selecting multiple rows for plotting For example the Select All option will select all rows in the results table You can filter the result list by parameter name using the Parameter combo box or station name using the Station combo box To create the alert level plots click the Plot button located at the bottom of the dialog The series of plots will display on your screen From here you can print the plots or save the plot configuration for vewing at a later time O 2013 Schlumberger Water Services 5 Reports 283 5 10 Sample Summary The Sample Summary report is formatted differently from the other reports described up to this point This report was designed using the Report Designer as such you have the option of modifying the appearance of this report including the layout available fields and prin
336. n symbol group This is a O 2013 Schlumberger Water Services 2 Getting Started 23 very helpful feature which can aid in plotting your sample data later on Select No to pass on this feature The last dialogue in the import options contains a summary of the import routine and gives you the opportunity to use the Save button to save the import settings Please check that all of your samples stations and parameters have been successfully imported Import Options Result Screen Number of new Stations imported H Number of new Samples imported 28 Number of imported Parameters 42 Select Close After successfully importing the data you will return to the main database window showing your active Samples and Stations For this data set there should be 4 stations with 7 samples taken from each station location for a total of 28 samples 2013 Schlumberger Water Services za AquaChem Help AquaChem 2014 1 D Documents AquaChem sample aqc Sample List 28 Active e File Edit View Filter Samples Plots Reports Tools Window Help x OBRAS I Bl 2 F Xx AD IBEEES lt S Stations Samples Filter Date SamplelD WATERTYPE GEOLOGY SYMBOL 15 08 1992 MW 1 92 Ca Na SO4 sandy til 1 06 01 1993 MW 1 93 Ca Na SO4 sandy till 15 06 1994 MW 1 94 Ca Na SO4 sandy till 30 07 1995 MW 1 95 Ca Na SO41 sandy till 28 07 1996 MW 1 96 Ca Na SO4 sandy till 15 06 1997 MW 1 97 Ca Na SO4
337. n the active list This indicates you are using the Identify Samples option in the Define Symbol or Line dialogue Disable this option and the symbols will no longer be identified Q 3 After import data the data does not appear correctly or does not appear at all A1 Check that you have a value for each sample for each parameter in your source file A2 Ensure that you have selected the correct Delimiter during the import routine A3 Check your data source file to ensure that there are no extra spaces between columns or rows of data Q 4 During data import get an error Column must be assigned to CAS Registry A1 Ensure that you have specified the correct import format For this warning you should typically try the Samples as Rows in the Format field A2 If your data source file does not contain CAS Registry Fs ensure that this option is disabled during the data import Q 5 During data import get error Column must be assigned to SamplelD or StationID A1 Ensure that you have specified the correct import format For this warning you should typically try the Samples as Rows in the Format field A2 Ensure that you have mapped at least one of your text fields as the StationID and SamplelD Q 6 Some of my samples or stations no longer appear in the active list A Since samples and stations are actively linked in the database when you temporarily omit a station the corresponding samples will be removed from the active
338. nd Stiff plots only To setup the Automatic Plot Title features close all plot windows and ensure the sample list is the active window Select File from the main menu then Preferences From this dialogue choose the Plots tab and a window similar to the one shown below will appear Active Plats Stiff Termar Time Bar Time Series multiple Parameters Time Senes multiple Stations Plot Title Options STATIONID SAMPLE_DATE Symbal Fort jan C Symbols E Symbol highlight color 3 ES Field Separator Lo Under the Plot Title Options section in the lower left corner you can specify which parameters you would like to appear when using the automatic title option Parameters can be arranged and added removed using the up down add or remove buttons Once you are satisfied with the parameters you must specify a Field Separator This will be the character that separates the parameters in the title of the plot You can use any character as the field separator however the most common are a hyphen comma or semi colon Below you can see an example of the plot that uses the automatic titling feature with specified parameters O 2013 Schlumberger Water Services 4 Plots 165 Stiff Sample MW 3 96 1 MWW 3 8 211996 m 16 12 8 4 4 8 12 16 20 mequ NOTE By default all Pie Radial and Stiff plots will be titled automatically with the fields specified in the Preferences dial
339. nd may be downloaded from the web site below 2013 Schlumberger Water Services 6 Tools 337 http wwwbrr cr usgs govprojects GWC_coupled phreegc Once you have installed PHREEQC for Windows you must define the location of the PHREEQC exe executable in the PHREEQC Preferences dialogue available in the File menu Then this executable will be launched when you select PHREEQC Advanced from the Tools gt Modeling menu option An example of the input window for PHREEQC for Windows is shown below 4 PHREEGC for Windows D AquaChem40 PHRin tmp File Edit View Calculations Help Dee iee Bx Input Database Grid Chart SOLUTION 8 3 PHREEGC Keywords unitsmg l ADVECTION bH 7 40 DATABASE pe 4 000 END EQUILIBRIUM_PHASES eat oo x fe EXCHANGE A 4 ee EXCHANGE_MASTER_SPECIES A ERA SUPRE EXCHANGE_SPECIES file D AquaChem40 PHRSelOut tmp GAS PHASE simulation false INCREMENTAL_REACTIONS state false l INVERSE_MODELING solution true KINETICS distance false KNOBS time false LLNL_AQUEDUS_MODEL step true LLNL_4QUEDUS_MODEL_PARAMETERS ph true pe true reaction false temperature true alkalinity true REACTION ionic strength true REACTION_TEMPERATURE water true i SELECTED_OUTPUT Lae ae SOLID_SOLUTIONS activities Catz Mg 2 SOLUTION saturation indices Calcite Dolomite Gypsum Fluorite Quartz temp end pH pe redox units density isotope water SOLUTION_MASTER_SPE
340. ndow Provides a preview of the printed page To print one or more plots you must select the desired plot s from the list of the Available Plots by placing a check mark in the box beside the appropriate plot The selected plot s will appear in the Print Preview window and will be automatically sized and arranged to fit the page To select a plot click once on the plot list to activate it and then click once in the box beside the plot name A check mark will be added to the box and this plot should appear in the Print Preview window To load additional plot s simply click once with your mouse in the box beside the plot name s To remove a plot from the Print Preview window simply click once in the box to remove the check mark beside the appropriate plot Arranging the Plots The order of the plots can be easily modified using the arrow buttons below the list of plots Selected plots can be moved up or down using these buttons The position of each plot on the page can be modified in the Axis tab by entering a new X Y origin the size of each plot can be modified by entering a new X Y length Clicking the Auto button will load the following dialogue Auto Position Columns I Column Spacing 2 cm Rows Row spacing la cm Uk Cancel In this dialogue edit the grid used to optimally position plots on the page If needed click the Refresh button at the bottom of the screen to update the print preview Plots per page opti
341. ndy till Ca HCO3 51 glac Ca HCO3 S1 glacial c Ca HCO3 5 glacial c Ca HCO3 51 glacial c sandy grawe zandy grawe zandy grawe zandy grawe zandy grawe zandy grawe zandy grawe A Piper Plot Options dialogue will appear with default plot settings The following section describes some of the generic plot options To create the plot using the default plot options click OK The plot should be created similar to the one shown below 2013 Schlumberger Water Services 2 Getting Started Piper 2 Oj x M M3 OVE cm e i You can modify the plot options by right clicking on the plot to load the Plot options dialogue If you are satisfied with your plot proceed to the next section titled Printing Plots Plot Options There are many common graphical features and options for each plot When you select any of the graph types to plot for example Piper plot a plot options dialogue will appear with default settings for all of the necessary parameters and settings For most plot types the Plot Options dialogue contains links to the following dialogues Parameters Title Symbols Label Axis and Legend not all dialogue options are present on the Piper plot options dialogue For more information see Chapter 4 2013 Schlumberger Water Services 32 AquaChem Help Cations Anions Parameter Parameter HCO3 C03 Bo Plot Title e Legend Symbols Labels le Labeled Ticks 4 Axis Titles
342. ne O 2013 Schlumberger Water Services 260 AquaChem Help E l E l A AN a UA LL QS The figure below shows the correlation of Ca against SO4 for three different scenarios The correlation of Ca and SO4 in three samples above is as follows A high positive correlation B low positive correlation C high negative correlation It is often useful to check the correlation results graphically in a scatter plot to easily identify outliers which might influence the correlation result The Scatter plot is available as one of the plot types under the Plots menu In the Scatter plot options access the Edit Lines option under the Symbols tab In this dialogue you can calculate the regression curve For more details see Scatter Plot in the Plots section The Correlation Matrix also includes the Spearman Rank Correlation coefficient This value is calculates using the assigned rank rather than exact values This coefficient is useful when it is not economically feasible to obtain the exact values Spearman Rank Correlation coefficient is a good indicator of a relationship between two variables in case this relationship is not linear Trend Analysis The Trend Analysis option estimates a potential positive or negative trend that may be present in the data A trend analysis may be interesting for three types of problems When detecting an increasing trend becomes important to show that the contaminants in the down gradient well
343. nect associated data points Line styles other than solid can only be applied if the line width does not exceed 0 3 mm Click Apply to save changes you made to the symbols To return to the main AquaChem window press the Close button Options Tab The Show only symbols present in record list option allows you to hide symbols which are not used by any of the active samples This can be useful when for example your project includes tens of stations but you would like to have quick access to the three stations you are currently working with The Identify Samples option is used to highlight the samples in the active list that are associated with the selected symbol Creating New Symbols Follow the instructions below to create a new symbol 2013 Schlumberger Water Services 3 AquaChem Menu Commands 147 Define Symbol or Line Symbols Options Station Simbol Name on Legend HZ K Auto EI ha HG RA RU S5 TW TA TO 23 gauea x Apply Color Schema e W Outline lw Fill If Line Select All Unselect All Symbol Preview A p Hs 0 gt za Select a Symbol Group from the combo box at the top of this dialogue Press the un button and a new field will be added to the list of symbols Enter a name for the new symbol Then press the lt Enter gt key on your keyboard to accept the new name Click the Edit button to edit the selected symbol Choose a symbol character from the list of available sym
344. new station using the Station gt New command You also may not edit values in the cells that are assigned formulas e g a ratio of one parameter to another or the calculated electroneutrality hardness sum of cations etc You may print the table view by pressing the Print button at the bottom of the window or select Print from the main menu Select File gt Save from the main menu to save the table view the file may be saved in TXT CSV or XLS format To return to the main AquaChem window press Close Default the Default command will load a default Table View with default parameter settings Contaminants the Contaminants command will load a Table View with common contaminants Options The Options command will load the options dialogue for the current AquaChem window There are options available for the various AquaChem windows The options will be different for a plot table view active list and the Sample Details window Each of these is explained below The same function is performed by the Options icon on the toolbar Options Active List The active sample station list can contain any sample station description parameter from your database To edit the parameters in the active list select Options from the View menu alternatively you can press the Sort button at the bottom of the active list window Sample List Options xj STATIONID station D_ STATION SAMPLE_DATE Date D_SAKIPLE 34h PLEID Cod
345. nfirmation dialogue will appear The plot can then pasted directly into another application such as a word processor or a graphics editor i Plot has been copied to the clipboard Printing To print one or more of the on screen plots select File from the main menu and then Print while the plots window is active Alternatively you can click the B icon from the AquaChem toolbar A Print Options window will appear as shown in the figure below D Program Files AquaChem51 Demo aqc Print Options File Edit View Filter Samples Plots Reports Tools Window Help 5 gt Cara DARAS EEEEs 10 x 2 7 malg Available Plots Box and Whisker Time 1 uaj an pj a x BI Bor 2 Vicker Mime Axis Legend Axis Y Axis Length em 10 fo Auto Origin cm ls 15 5 Page Layout Jus Letter Portrait y E Plots per page 2 my Project my Project No my Client PROJECT PROJECT WO SERVITES Suar are Refresh Print Close The Print Options window has the following components Available Plots Contains the list of plots that were open when Print option was selected and thus are available for printing Plot Legends and Locations Lists the Xand Y location of the plot and the legend if available 2013 Schlumberger Water Services 4 Plots 177 Page Layout Options Lists the available plot templates and options for customizing the report Print Preview Wi
346. ng below this dialogue Press this button and AquaChem will automatically calculate the weight of the parameter provided the formula is entered and available in the database Solubility set the solubility for the measured parameter Valence positive or negative charge if applicable CAS Registry for measured parameters if you know the CAS Chemical Number Abstracts Service Registry number you can enter it in this field Otherwise you may leave this field blank Unit allows you to select the units that will be applied for the selected parameter mg L meq L etc For all other parameters without a formula an editable list of units is displayed To access this list simply click in the field beside Unit and press the Ja button to load the list of available units Note that when changing the unit for a parameter and the database already contains data existing values are not changed automatically This change has to be done manually using the Edit gt Replace option after saving the database configuration E g when changing the unit for copper from mg L to ug l all copper values have to be multiplied by a factor of 1000 Format displays the format for a numerical parameter This field determines how many decimal places will appear for a numerical parameter To change the display format simply click in the field beside Format and press the button to load the Format options dialogue You can then increase decrease the number
347. ng in a spreadsheet format At the top of this dialogue in the Settings field you will see the name of the current table In the lower half of the Table View settings dialogue you will see the list of parameters as they will appear in the table The order of the parameters can be changed by using the top up down and bottom arrow buttons 6 a 1 Sl Parameters can be added or removed from the table view To add a parameter Click the al button in the Table View settings dialogue and a Parameters dialogue will appear O 2013 Schlumberger Water Services 3 AquaChem Menu Commands 133 Parameters SamplelD Sample Date Analysis Date Project WATERT PE Customer LABCODE El En Select Close Select the Parameter category by pressing the I button Choose parameter s from the list that appears Press the Select button Press Close to return to the previous dialogue To delete a parameter s simply select parameter s from this list and press the x button The Unit for the table view can also be changed along with the column Col Title or row titles and the number of digits used to display the results Limiting the number of digits is useful when displaying function or ratio results Once you are satisfied with the Table view press the Save button at the bottom of this dialogue Alternatively you may save the table view settings under a new name To do so press the Save As button at the bottom o
348. ng the Set Default button in the lower left corner of this dialogue 2013 Schlumberger Water Services 5 Reports 239 There are two options to select the samples from the active list e Select samples with correlation coefficient gt e Use selected samples only The Select samples with correlation coefficient gt option allows you to enter a correlation coefficient r value and AquaChem will highlight select those samples in the active list once the comparison is completed When the Use selected samples only option is enabled the Report will use only those samples that are selected highlighted in the active samples list as part of the analysis Once you have specified the required options press OK and the report will be generated An example is seen below 2 Compare Samples MW 1 92 Used Parameters Na CaMg CLHCOS S04 Main Sample M4 1 815 1992 Indes Sample Cor Coeff Euclidean distance Points used for correlation 1 M w 1 8715 1992 1 0 0 0 E 30 Mud r1 21998 1 0 1238 2 2b Mw r 201996 0 993 132 787 E 24 415231994 0 991 146 139 E Ar M d 151997 0 99 154 217 E 25 M4 BT 27 995 0 99 146 989 E 2d Mw 12473995 0 989 156 589 E 20 m4 201219965 0 983 156 593 E a Mwd 207993 0 978 220 073 E M167 57 994 0 97 225 16 E 2 MM 1 67 1993 0 3969 eof oe E ce Mwd 1157992 0 367 278 814 E 4 Mw 07 996 0 954 276 482 E BMT 201996 0 3948 236 034 E 19 Mw 712247996 0 943 309 0 E E Cloze The Compare Sample report us
349. ng the Report Designer in AquaChem Below is the layout that will be used for this simple example report A a O A OOO re sempia Date A O O OOO To create a new report follow the steps as described below If you have not already done so load the Report Designer from the Reports menu Ensure you are viewing the Reports tab the first tab O 2013 Schlumberger Water Services 288 AquaChem Help Report Designer py Ss Reports Edit Preview Sample Summary Thermometer lsotopes 8 El x Sample Summary Description i Summary Template US Letter Portrait i Number of A owg 47 Number of Columns E Default Font Arial 12 Al Select the button to create a new report A new line will be added below the Isotopes Report with the name New Report Double Click NewReport and enter a name for this new report type Example Select Enter on your keyboard In the lower half of this dialogue type An Example Report in the Description field Select none for the Template type 20 the Number of Rows for this report type 5 the Number of Columns for this report Select Al button to change the Default Font for this report Select Times New Roman Regular 10 font size Select OK Select Save in the lower right corner of the dialogue to save this report You can now proceed to add fields to this report Select Edit tab from the top of the dialogue This will pr
350. nished in this dialogue press OK When positioning a line field or graphics the X Y page coordinates displayed in the lower left section of the main Template Designer dialogue can be helpful These coordinates correspond to your mouse cursor location and can help you in the placement of the start and end points The Duplicate button will duplicate the currently selected template The duplicate template will be named Copy of TemplateName and the duplicate template will have the same layout and characteristics as the originally selected template If it is your first time creating or customizing a Print Template it may be easier to modify a duplicate copy of an existing template than to start from the beginning Please note that each Template must have a unique name NOTE Although you have the option of modifying the default template designs it is strongly advised that you either duplicate the selected template or create a new blank template This avoids damaging or losing the original template designs and ensures you will always have a standard set of default Print Templates When you press the Page Setup button the following Page Setup dialogue will appear O 2013 Schlumberger Water Services AquaChem Help Paper Size E Source Auto Select Margins inches Lett 0 384 Right 0 334 Top 0 394 Bottom 0 315 Cancel Printer In this dialogue in the upper Paper section you can define paper Size
351. ns Y Time Series Stacked Bars V Time series Statistics Summary Y Plot Title Options Standards Configure he dare Oot Field Symbol highlight color E El Separator Thermometers Sample_Date f Line width for axis and ticks 0 2 Active Plots The upper left frame of this dialogue lists the Active Plots This allows you to activate deactivate the plots Deactivated plots will not appear in the Plots menu main toolbar This allows you to hide plots which are never used from the menu Active Plots are indicated by the presence of a checkmark beside the plot By default all plots are active Active Plots Bos amp Whisker multiple Parameterz a Bos amp Whisker multiple Stations Bos amp Whisker Time Depth Profile Detection Summary Durrow Symbol Font In the upper right frame of this dialogue you will see options for the Symbol Font AquaChem provides two options for showing symbols on plots and graphs Geometric Markers and True type fonts If the Geometric Markers option is selected you will be able to select from a variety of geometric shapes when defining plot symbols If the True type fonts option is selected AquaChem will use True type fonts for symbols on plots and graphs As such there is an unlimited number of symbols that you can use for your project database The default font selection is WHI Symbol To choose another font type press the button 2013 Schlumberger
352. ns dialogues The Legend and Labels features must be activated checked before the dialogues can be loaded Use the Show Grid check box to show hide the plot grid lines NOTE this plot is only active if your database contains the parameters 180 and 2H and if these parameters are mapped in the Alias section Pie Plot The Pie plot is a simple way of showing parameter portions in a sample An example of the Pie plot and the corresponding Pie Plot Options dialogue is shown in the figure below Pie Plot Options AN xj SN Pie Sample OW 2 98 15 Sample ID SAMPLEID LOCATION 1 Mw 1 92 Waterloo Ca Na 504 Cl 8115195 2 Mw 1 93 Waterloo Ca Na SO4 Cl HCO3 6114192 3 Mw 1 94 Waterloo Ca Na 504 CI 6 1 ad b WATERTYPE rm Fill Style E Color E Pattern Bu El NG E Unit 7 meg 1 y HCO3 soi r Inside Circle Proportional to isis Ed a Elf xi Maximum Value Auto Units as meqa Plot m Slice Label Title E al Y Legend A Set Default Apply OK Cancel When you choose the Pie chart a plot will be created for every sample selected in the active sample list Before using this option ensure that only the samples you want to plot are selected You must create a generic pie plot for every sample before you can customize it for each individual one To do so in the initial options dialogue set up the general opt
353. nter R to have a line coordinate equal to the right margin location Enter T to have a line coordinate equal to the top margin location O 2013 Schlumberger Water Services AquaChem Help Enter B to have a line coordinate equal to the bottom margin location This is useful if you want the lines to automatically adjust as the page margins change An example is shown below In this example a line would be located at a height of 4 cm from the bottom of the page Y1 and Y2 4 and the line would extend from the left page margin X1 L to the right page margin X2 R as shown below wf in a el a Template Mame A Lines Fields Labels Graphics Margins Page Setup x 5 5 Y 185 9 b EESRIPTOA my bezoip bn PROJECT my Pried PROJE THO my Pried Wo LIE T my llen DATE my Dale Dave Print Clase NOTE To allow for quick recognition the selected line field or label is colored in red in the preview window This will help you to quickly choose the starting and end points To remove existing lines select the line then press the x button The template designer settings will automatically be saved to the database as such there is no Save button required in this dialogue Creating Fields The next two tabs in the template designer are Fields and Labels These provide options for adding text to the template The fields tab is used to create position and label the Text fields Beside
354. ntile Ll Confidence Interval E Mew COFFE Paros hn narra nt Select Close Once you are finished click OK to load the Table View window 4 Spreadsheet Default P 5 x Number of Exceedences gt Settings Print Close In this dialogue the colored cells indicate sample exceedences as defined by the currently selected Water Quality Standards WHO CCME or US EPA Samples which exceed the guidelines will be shaded with the appropriate color as defined in the File gt Preferences gt Standards Configure At the top of the table view an water quality standards table is displayed You may edit the data in this window as needed simply edit the required cells with new values New data will be automatically saved to the database 2013 Schlumberger Water Services 136 AquaChem Help NOTE You may not edit a cell displaying a station parameter The reason for this is that the station parameters are not entered for each sample instead each sample has a reference to the station table Editing a station would edit this station in all samples where it is referenced If you need to reference a different station for a sample use the Assign Station option when you are in the Sample Details window Sample gt Assign Station lf you need to assign a station that does not yet exist in the database create a
355. nto marine sediments or seawater into coastal fresh water aquifers are probably the best Known examples for this mechanism Fresh water typically is dominated by Ca2 and HCO3 ions due to the presence of dissolved calcite whereas in seawater Na and Cl are the dominant ions Sediment in contact with sea water will often have large concentrations of Na When seawater intrudes in a coastal fresh water aquifer an exchange of cations takes place 2Na Ca X2 gt 2Na X Ca2 where X indicates the soil exchanger Sodium is taken up by the exchanger and Ca2 is then released The composition of the solution and the exchanger is modified by this reaction A sample of the Exchange Assemblage options dialogue is seen below 2013 Schlumberger Water Services 7 Geochemical Modeling with PHREEQC Basic 363 Simulation Step Solutions Description Echo H Equilibrium Phases ber n 1 to Exchange Assembla Exchange Assemblage Nak xl During a reaction this Exchange assemblage will equilibrate with solutions Exchange assemblage ts defined to be in equilibrium with solution Save Solution az PHREEQC lets you define the initial composition of an Exchange Assemblage in two ways 1 Explicitly by selecting the composition of the Exchange Assemblage This approach is chosen if the mineralogy and the exchange sites for these minerals are well known 2 Implicitly by specifying that the Exchange Assembl
356. ntration of a material in surface water to which an aquatic community can be exposed briefly without resulting in an unacceptable effect You may also specify the conversion factor for both CCC and CMC The term Conversion Factor is the recommended conversion factor for converting a metal criterion expressed as the total recoverable fraction in the water column to a criterion expressed as dissolved fraction in the water column Hardness Dependent Formula This options allows you to express the freshwater criterion for the metal as a function of hardness mg L in the water column The hardness level may be specified in the main Fresh Water Standards dialog in the Standards tab shown below Fresh Water Standards standard o e Standards Exceedances Function Hardness mg L CaCl i 00 When the Hardness Dependent Formula option is selected the following options will appear O 2013 Schlumberger Water Services 5 Reports 247 CMC expim In hardnes b4 CHCEME a In hardnez b ms 1 0166 a i 136672 ba 1 3924 b 0041838 CEC expimC Infhardness bC CHCCC c Iln hardnez d mE 0 7409 C 1 101672 bC 4 719 d 0 041838 Cap if hardness gt max Cap if hardness lt min The criteria values for CMC and CCC are calculated using the following formulas CMC exp mA In hardness bA CCC exp mC In hardness bC Where mA bA mC and bC are empirical coefficients for the metal
357. o the main AquaChem window you will see that the active sample list window is open and you should still have the Piper Plot window open In addition to printing the Piper plot you will now save this plot as a graphics file so that it may be inserted into an external report Select the Piper plot window to make this the active window Select File from the main menu and then choose Export and finally Image You will then be prompted to enter a filename for the plot Browse to the desired folder on your computer then enter a name for the file For this demonstration you will save the file in the AquaChem folder type Piper as the filename for the plot Select Save The plot will be saved as a WMF Windows MetaFile graphics file This file can be opened using most conventional graphics editors or the file can be directly inserted into a word processor application O 2013 Schlumberger Water Services 2 Getting Started Select button in the upper right corner of the Piper Plot window to close this plot window In the next section the Report options will be briefly demonstrated Creating Reports AquaChem allows you to choose from 9 data analysis reports and perform 6 different statistical tests on your data For this demonstration you will briefly examine the generic Report options and create a Statistics Report The Summary Statistics report provides a statistical summary of selected parameters for all active samples in your
358. oad the appropriate software The Installation button will initiate the installation of AquaChem on your computer AquaChem must be installed on your local hard disk in order to run Follow the installation instructions and read the on screen directions carefully You will be prompted to enter your name company name and serial number Please ensure that you enter your serial number exactly as is it appears on your CD case or invoice Be sure to use capital letters and hyphens in the correct locations Once the installation is completed you must re boot your computer for the system changes to take effect After the installation is complete and your system has re booted you should see the blue AquaChem icon on your Desktop screen labeled AquaChem 2014 1 To start working with AquaChem double click on this icon To install the software from the CD ROM without the aid of the installation interface you can Open Windows Explorer and navigate to the CD ROM drive Open the Installation folder Double click the AquaChem_Setup MSI to initiate the installation Follow the on screen installation instructions which will lead you through the install and subsequently produce a desktop icon for you If you are installing AquaChem for the first time on your computer it will create an AquaChem folder under D Documents This is where the Demo Projects and templates for creating new projects will be stored If you have previously had AquaChem installed on your
359. ocated below the grid Select the field labeled Add reaction to solution Type 1 in this field Once you have added this reaction your dialogue should appear similar to the one shown below to add a new Phase or Species A new line will be added to the grid to add a new Phase or Species A new line will be added to the grid O 2013 Schlumberger Water Services 374 AquaChem Help Enter Reaction descrption gt a Calcite 0 1 To verify the input file click on the Input File tab at the bottom of this dialogue The contents of the input file should be similar to that shown in the figure below 2013 Schlumberger Water Services 7 Geochemical Modeling with PHREEQC Basic simulation S Step TITLE Mew Step SOLUTION 4 pure Water A Solutions ages myi Solution 4 pH 2200 S Reactions pe 4 000 Reaction temp 20 L Reaction Alkalinity 0 as HCOS REACTION 1 fnew Peaction Calcite 1 0 1 moles REACTI N fnew Beaction Halite 1 moles SELECTED OUTPUT file E 14quathenm501 PHRSelOut tmp Slmulation false ostate false solutior true distance false tine false step true ph true pe true reaction falze tenperature true alkalinity true ionic_strength true Water true percent error true end You may now run PHREEQC with these reaction and solution options 7 4 Running PHREEQC Simulation Once you have specified the necessary Solutions and Reaction Steps you a
360. ock coni Bedrock Bedrock Con Overburden Gravel with Bedrock Bedrock Cor Bedrock Bedrock Cor Overburden Gravel with lt Overburden Gravel with lt Bedrock Bedrock coni Overburden Gravel with lt Overburden Gravelly sam Overburden Sand Bedrock Overburden Gravelly san Overburden Silty sand Overburden Gravel grave Overburden Sandy grave Overburden Sandy grave Overburden Sandy grave Overburden Bedrock cont Bedrock Bedrock cont Overburden Sand silty s Bedrock Bedrock cont Overburden Gravel grave Bedrock Bedrock coni Bedrock Bedrock cont Overburden Gravel with lt Overburden Gravel with lt Overburden Gravelly sar Overburden Sand with Gr Overburden Gravelly san Overburden Bedrock Bedrock Bedrock cont Overburden Sand with gr Overburden Sand with gr SCREE 112 0787 SRK 135 997 SRK 122 SRK 41 SRK 110 SRK 30 9 SRK 101 SRK 1345 SRK 72 SRK 25 SRK 194 SRK 1 SRK 65 SRK 50 SRK 133 53 SRK 78 SRK 51 SRK 18 SRK Parent Window 18 AQC 016D 535832 1 4813407 AQC 016 Bedrock Bedrock coni 105 SRK Parent Window is the main AquaChem window which houses all other windows Main Menu Bar contains specific menus for graphs and dataset Depending upon the currently selected window each window has a distinct set of menu options A detailed description of each main menu option associated with various windows is provided in Chapter 3 AquaChem Menu Commands Main Toolbar contains specific tool bu
361. odified Type Size Documents library Arr buy i ai Arrange by Folder AquaChem JE MGAERTNER Derno_Advanced agqe 12 11 2013 10 33 AQC File 11 144 KB de Fetch Build Folk Dermo_Basic aqe 18 11 2013 255PM AQC File 5 048 KB ay Libraries Documents al Music E Pictures z Videos jE Computer E System C noo ro File name k Save as type Database files aqe Hide Folders Cancel Browse to the appropriate folder Type in the name of the new database and click Save For this demonstration the file will be called Sample aqc You will then see the following New Database confirmation dialogue Mew Database Database Type MS Access Database File DS Documents 4qualhemisample agt Template Below the New Database Name field in the Template field you must specify a database template file to use for the creation of your database If you are a new user to AquaChen it is recommended that you use the Template _Basic TPL file as the starting template for your database the default After becoming more experienced with the program you can create new templates and use these for future databases O 2013 Schlumberger Water Services 2 Getting Started 19 Click OK once you are finished entering the database AQC and template TPL name NOTE It is recommended that database filenames contain a combination of letters and numbers only The filename and directory p
362. of Decimal places using the up down buttons or select the Auto or Scientific format for the parameter Type set the parameter data type There are nine data types in the AquaChem database Boolean Integer Long Single Double Date Text Memo The numeric parameter fields do not accept text values such as ND or NA and will return a value of zero for any such text entry However AquaChem does accept greater than and less than values e g lt 0 01 In addition AquaChem allows you to recognize or ignore the greater than and less than values on graphs see the File gt Preference and browse to the Censored Data tab to edit these options The next section will describe how to add new parameters to your database and create new parameters 2013 Schlumberger Water Services 3 AquaChem Menu Commands 99 Adding Creating New Parameters If you are adding a Station Description or Sample Description parameter to your database follow the steps below Select File Preferences from the main menu if you have not already done so and go to the Database Parameters tab Select the Station Description or Sample Description parameter category from the combo box Press the button and a New Database Parameter dialogue will appear New Database Parameter El Mew Parameter Name IN ew Parameter OK Close In this dialogue type in the name of your new parameter This name will be used as the Internal Key
363. of a selected parameter The sample values for the proportional parameter will be used to determine the radius of the symbol at each sample location e g samples containing higher values of the proportional parameter will have a larger symbol radius To change the proportional parameter type in the internal name of the desired parameter in 2013 Schlumberger Water Services 200 AquaChem Help the Parameter field or click the ES button and select another parameter from the list The Radius field is used to set the minimum and maximum symbol radius in points The minimum symbol radius corresponds to the Lower Limit value of the proportional parameter while the maximum radius corresponds to the Upper Limit value Use a non zero minimum radius to plot symbols at sample locations containing very low values of the proportional parameter The symbol radius at each sample location is determined using a linear interpolation between the Upper Limit value and the Lower Limit value Proportional Greyscale This symbol type will display a Greyscale symbol at each sample location with the scale determined by the value of a selected parameter The sample values for the proportional parameter will be used to determine the greyscale color of the symbol at each sample location e g samples containing higher values of the proportional parameter will have a darker greyscale To change the proportional parameter simply type in the Internal name of th
364. ogue To change the plot title after the plot has been created simply type in a new plot title in the Plot Title field and press OK Symbols Dialogue The options in the Symbols dialogue allow you to edit the symbol appearance settings e Show Symbols Display selected samples only Show precision Labels Connecting lines Scaled Symbol Size Proportional to Po Uruts scaled from Jz to Pra Fonts Lower Lirit booo Upper Lirit Jauto O Show frame In this frame you find the following options e Show Symbol show hide symbols using this check box e Display selected samples only display only the samples selected from the Samples List O 2013 Schlumberger Water Services 166 AquaChem Help using this check box need to pre select the samples e Show precision show hide precision bars using this check box Precision value must be entered for this particular parameter in the Sample Details window e Connecting lines show hide connecting lines using this check box Edit frame Symbols Click the o button to open the Define Symbol or Line dialogue In this dialogue you can define the names and status of the symbol groups the shape and color of the symbols and the line type and color of lines that appear in the plots refer to the Define Symbol or Line section in Chapter 3 for a description of the symbol groups settings Labels Click the ES button to open the Labels dialogue In this dialogue you can speci
365. oice of printing the data or saving it as a TXT CSV ora XLS file MODFLOW The Export MODFLOW option will export your current sample and station data to a space delimited text file The data can then be used for the input concentration observation well data of a Visual MODFLOW groundwater model Export to isual Modflow To File Type Single Station Parameter Start Date g 2942001 Target Time Unit days Station Depth versus Esport Close To export the data Select File Export MODFLOW from the main menu Click the ES button beside To File to generate the destination file This file can be a TXT CSV or XLS file Select the Type of data to export The default is Single Station Parameter however you may choose Multiple Stations Concentrations as well See below for a more extensive description of the second option Select the Start Date Select the Target Time Unit Select the Station to export Select the parameter to export Click Export to export the file Each line in the generated file will have a time measurement and an observed concentration for a single parameter The start date is used to calculate the time for the first observation NOTE The Export button will become active only after the necessary options have been specified If you choose Multiple Stations Concentrations format then the dialogue shown below will appear 2013 Schlumberger Water Services 3 Aqu
366. oints s standard deviation n number of data points The next tab allows you to specify the output settings Statistics ee ES Standard Parameters Statistics ptions Data Parameter as Rows Show guidelines The Parameter as combo box allows you to set the parameter orientation When Rows is selected the parameters will be displayed in rows and statistics in columns When Columns is selected the orientations are reversed with parameters displayed in columns and statistics iN rows AquaChem allows you to break the Summary Statistics output by symbol When this option is selected the statistics will be calculated and displayed for every symbol Thus if you have a symbol assigned to every sample all samples with the same symbols will be grouped and Statistics performed on those groups The Data tab provides you with a preview of data of the selected parameters 2013 Schlumberger Water Services 5 Reports 257 If you are satisfied with the settings for the Summary Statistics report before generating it you may wish to save these settings by clicking Save button The following Save dialogue will be loaded Save Selection Summary New Standard Type in a new name or select an already existing name if you wish to update the settings This dialogue also allows you to delete the settings that are no longer needed Simply select the name of the settings you wish to delete and click
367. ollowed by the anions 2013 Schlumberger Water Services 3 AquaChem Menu Commands os e The result is the WaterType string e g Ca Mg HCO3 The threshold for determining if an ion is major is normally 10 however in some countries 12 5 is more common the higher the threshold the smaller number of parameters that may exceed this threshold is Usually only major ions Na Ca Mg HCO3 Cl SO4 will have a concentration that allows them to exceed the defined threshold If you want to make sure that other important elements such as potassium or nitrate appears in the water type expression then you can achieve this by lowering the threshold value The second short way of calculating the water type consists of simply listing the most frequent cation and the most frequent anion which results in one of the following combinations for most natural waters Ca HCO3 Ca Cl Ca SO4 Na Cl Na SO4 Na HCO3 The Redox Water Type option allows you to determine the water type based on the redox category of the sample There are four redox categories shown in the table below Cate Description Description gory A Songy contains oxygen nitrate and sulfate but no iron oxidized B WEARY contains nitrate and sulfate but no oxygen or iron oxidized C WOaARIY contains sulfate and iron but no oxygen or nitrate reduced contains iron and may contain hydrogen sulfide or methane strongly l D eded contains no oxygen or nitrate sulfate
368. on Save Llear Apply Close This option allows for a more advanced search of your database It allows you to combine queries with logical operators select the unit for each concentration parameter and to search on function results as well e g Find all samples where Cl lt 50 AND Hardness gt 100 To run a Complex Search From the top of the Find dialogue select the Complex Search option Enter a search string Parameter Operator and Value Press the Add to Criteria button This will cause the search string to be moved to the lower half of this dialogue You can now add an additional search string Press Apply after you entered the desired search strings to run the query The Logical field is a combo box containing AND and OR These logical operators are used to link multiple search criteria This field is only available after you have entered at least one search criterion The Parameter field is used to specify a database parameter on which to base the query Below the Operator field there is a combo box listing the available comparison operators gt gt lt lt lt gt LIKE NOT LIKE In the Value field enter a parameter value for the Find criteria The Units field is used to select a unit system for searches based on chemical parameters or their ratios This may be useful in the following example you are searching for samples where concentration of sodium exceeds that of chloride indicating a so
369. on summaries Use the button to add parameters select from the presented list the x button to delete parameters and El and El buttons to change the order in which they appear on the plot Plot frame Click the ES button beside Title and Legend to access their respective dialogues The Legend feature must be activated checked before the options dialogue can be loaded Use the check box beside Show Grid to show hide the gridlines Use the check box beside Show number of samples to show hide the number of samples displayed to the left of the detection summary plot O 2013 Schlumberger Water Services 190 AquaChem Help Fill colors frame Use this frame to customize the display colors for detection summary plot Use the button to access the color selection dialogue Durov Plot The trilinear Durov plot is based on the percentage of major ion milliequivalents The Cations and Anions values are plotted on two separate triangular plots and the data points are projected onto a square grid at the base of each triangle In addition the Durov plot allows for the direct comparison of two other groundwater parameters typically pH and the total dissolved solids TDS The Durov plot is an alternative to the Piper plot which is described later in this chapter Since the data points are projected along the base of the triangle which lies perpendicular to the third axis in each triangle information about the concentration of the vertex e
370. on a e r Step Add initial Conditions Add Equilibrium Phase Add Forward Model Add Exchange 4ssemblage r Add Gas Phase Assemblage lid Add Solution Add Surface simulation Add Forward Model Add Mix Add Reaction r Shep Add initial Conditions acaso Add Forward Model Add Mix add Reaction Remove 7 3 2 Equilibrium Phases Adding Equilibrium mineral phases is similar to adding reactions With the Add Reaction options O 2013 Schlumberger Water Services 7 Geochemical Modeling with PHREEQC Basic described below you add a specified amount of a phase but with the Add Equilibrium Phase options the amount of mineral phase added is limited by a specified saturation index To specify an equilibration of your solution with Mineral Phases right click on the Steps options and select Add Initial Conditions from the pop up menu and then select Add Equilibrium Phases Equilibrium Assemblage Each mineral phase assemblage is identified by a unique Phase assemblage Number and a Description You may enter multiple phases by specifying a phase number from to ex Number 1 to 2 The assemblage number is only important if you intend to use the input file later for transport modeling using PHREEQCI or PHREEQC for Windows Select Equilibrium Phases1 and an Equilibrium Phases dialogue will appear as shown below Simulation 5 Step a Solutions Description lt Enter Equilibrium Phase Assemblage des
371. on Indices and Activities to your database as shown in the dialogue below O 2013 Schlumberger Water Services Modeled Parameters v PEE ET Search Internal Key lonic Strength Form Label Percent Error Holding Times Configuration Parameter Groups PHREEQC Plots QC Metadata Ranges Standards Configure Standards Import Thermometers si_Aragonite si_Barite si_Calcite si_Al DH 3 a si_Albite si_Alunite si_Anglesite s_Anhydrite si_Anorthite si_Hematite si_Aragonite si_Pyrite si_Barite si_Quartz si_Calcite si_Siderite si_Ca Montmorillonite si Talc si_CdfOH 2 si Willemite si CdSiO3 si Witherite Select Close aaas x An example of how to Calculate Saturation Indices and Activities is provided below Example To model a sample from the Demo AQC database Select any sample from your Active Samples List Select Calculate Saturation Indices and Activities from the Tools gt Modeling menu You will then see a PHREEQC DOS window run in the background Once this is finished load the Sample Details window for this sample then Select Modeled Parameters tab In this window you will see the modeled values for the available parameters An example is shown in the figure below O 2013 Schlumberger Water Services 330 AquaChem Help 2 Sample Details Sample OW 4 92 E gt 0 x Sample Station Parameter Yalue Station ID hal Sample ID
372. on allows you to spread the plots over several pages as well as specify the number of plots to be arranged on each page Print Preview Window The Print Preview window provides a What You See ls What You Get WYSIWYG preview of the printed page The page magnification value can be adjusted using the magnifying glass above the preview window This will enlarge or shrink the appearance of the page preview on your screen The page coordinates cm for the mouse pointer location are located in the upper left corner of this window Selecting a Print Template The Page Layout frame allows you to select from a list of pre defined print templates which contain fields for descriptions of the plot s the project client and company information In this frame there is also a Plots per page field This allows the user to specify how many plots they would like to appear on each page when printing multiple plots Plot arrangement and page layouts can be saved as templates at anytime by selecting Save as Template from the File menu O 2013 Schlumberger Water Services 178 AquaChem Help AquaChem includes the following pre defined print templates e US Letter Portrait e US Letter Landscape e A4 Portrait e A4 Landscape The default template selection is None meaning no print template is selected If None is selected you have the option to enter a two line title at the top of the page plus a one line footer at the bottom of the page
373. on beside Format to set the axis options Plot frame Click the button beside Title Legend Symbol Label and Lines to customize their respective settings The Scatter plot is one of several plots in AquaChem for which you can add custom trend lines To do so click on the button besides Lines Use the dialogues shown below to create and customize the trend line 2013 Schlumberger Water Services 212 AquaChem Help Equation Line Propertie Linear Regression Formula Style Axis Limits UN a Selected a Ow 4 sl Statistics OO emmm corr coeff r C 7 c Number of points alculate E m T Auto Axis Auto Line Width 1 mm Apply OK Cancel The Lines options allow you to perform a regression analysis on all the data or on a specified group of data You can calculate the equation of best fit for the line and plot the line on the graph You can also create your own line with your own equation and plot it on the graph as well For more information on how to create a line on the plot please refer to Line Dialogue This is one of the plots on which it is common to use precision bars You can do so using the Symbols Dialogue described on of this chapter Schoeller Plot Schoeller 1962 developed semi logarithmic plots to represent major ion analyses in milliequivalents per liter and to demonstrate different hydrochemical wat
374. onfiguration by selecting the Save button from the row of buttons along the bottom of the dialog Alert Levels Stations amp Parameters Options Results Input Output MR onn US EPA Primary Drinking Water Regulations 2002 MCL Description Show standard line SA Test for Min Points O O o ND MDL Factor 0 5 90 Cohen s method Aitchison method 5 3 1000 Studentized Range test Studentized Range test 95 Max Points Test for normality lt 50 points Test for normality gt 50 points Confidence normality Title of alert level configuration Save Delete Duplicate New Plot Run Close Input The input options allow you to configure various input parameters for the alert level calculations Each option is described briefly below Title The title of the alert level configuration Description A description of the alert level configuration There are three methods for calculating alert levels Probability STD x Factor Tolerance Interval Probability The alert level is calculated as the concentration where Alert Level the percentage of exceeding this value is lower than a specified method confidence limit e g 1 When this method is used you must specify the desired probability percentage in the field below STD x Factor The alert level is calculated as the mean plus the standard deviation multiplied
375. only the filename In latter case this file must be reside in the documents root folder This is convenient if the documents have to be moved to a different location Since all reference files reside in the root folder only the document_root parameter has to be changed to indicate the new location If the files are specified including the full file path then all records referencing the moved files must be updated Additionally you have an option to automatically open the last AquaChem project when you Startup the program Holding Times Configuration This option allows you to configure the tables and fields used to run a holding times analysis aio x Aliases Calculations Sampling to Analysis x Chemicals Master Table Database Parameters Parameter Title Sampling to 4nalysis Holding time from Sample collection to Description analysis i Holding time field in parameter table Par_Holding_Time Table holding start time field D_Sample Start Time field Sample_Date Table holding end time field D_Analysis End time field analysis_time Standards Configure Standards Import Thermometers Parameter Groups The Parameter Groups options allow you to sort measured numerical parameters into groups providing a quick and easy view of specific sample data accessible in the Sample Details window 2013 Schlumberger Water Servic
376. onverter This converter allows you to quickly convert volume concentrations into mass concentrations for gas species which are frequently reported in either of the two units 2013 Schlumberger Water Services 6 Tools 307 Yolume Concentration Converter Formula Weight grol Temperature C Formula CEHE fo 11363 j pam 3 254735 mg m3 Calculate Close When you access this tool the Volume Concentration Converter dialogue will appear Simply choose the observed ambient Temperature 0 20 or 250C enter a Formula for an organic chemical and enter the concentration You may enter the concentration in either the ppmV or the mg m3 field Press Calculate and the missing concentration will be calculated In the vapor phase one ppm by volume ppmV is on a volume per volume bases For example one ppmV of Benzene in the air means one part volume of benzene in one million parts volume of air space To convert the ppmV into mass concentration units mg m3 the following formula can be used 1 ppmV FMW K where FMW Formula Weight g mol K is a temperature dependant coefficient molar gas volume K 22 4 l mol at 0 C K 24 05 l mol at 20 C and K 24 5 l mol at 25 C Example To convert 1ppmV Benzene to mg m3 at 200C Mass Benzene mg m3 1ppmV Benzene 78 g mol 24 05 l mol 3 24 g L 3 24 mg m3 NOTE The formula is case sensitive therefore ensure that you enter two letter elemen
377. oogle Earth click the No button The file can be imported into manually into Google Earth by selecting File gt Open from the Google Earth main menu PDF File This option allows you to export Plot reports to PDF file format Note This option is only available when the Print Options window is shown on your screen To export to PDF file format Create the desired plots Plots New or open a saved plot configuration Plots Open Configuration Select File Print from the main menu The Print Options window will appear on your screen Configure the plot report as desired using the available options With the Print Options window open select File Export PDF file from the main menu The Export to PDF file dialog will appear on your screen Specify the destination folder and the desired file name and then click the Save button Please note that you must have a version of Adobe Acrobat reader installed in order to view exported PDF documents Print The Print command will load the print options for the current AquaChem window or dialogue The print icon in the toolbar serves the same purpose The Print option is only available 2013 Schlumberger Water Services when one of the following windows is active e Plots e Tables Spreadsheet View or e Reports 3 AquaChem Menu Commands Please refer to Printing and Exporting Plots section for more details Template Designer Use the Template Designer to customize the pr
378. or remove parameters and the El and El buttons to change the order of the parameters O 2013 Schlumberger Water Services 218 AquaChem Help The Name of the parameter is automatically filled in however you may manually change it under the Label column Select the desired Y axis under the Axis column Y refers to the left Y axis and Y2 refers to the right Y axis Time Series Tab The time series tab allows you to select non chemical time series data to show on the time series plot e g precipitation water levels etc Please note that you must import the time series data into AquaChem database before you can show on the time series plot For more information on importing time series data please refer to Import When the Time Series Tab is selected click the ow button to load a time series dataset The Parameters window will appear on your screen From the Category combo box select the table in which the time series is saved The available time series data series for the selected table will be displayed Choose the desired time series and click the Select button The Name of the parameter is automatically filled in however you may manually change it under the Label column Select the desired Y axis under the Axis column Y refers to the left Y axis and Y2 refers to the right Y axis Symbol frame Use the Visible check box to show hide symbols Below the Visible check box is a preview of the symbol used to represent currently sele
379. ork since AquaChem needs to have access to the vmod xml file in order to find the thermodynamic database To create a PHT3D input file Select Generate PHT3D Input from the Tools gt Modeling menu and the screen depicted in figure below will appear O 2013 Schlumberger Water Services 340 AquaChem Help Export to PHT3D import ready data General Solution Aquifer Preview MOD Program Folder E MOD Project E sl Simulation time days Each tab is described in detail below General Tab The VMOD Program Folder field allows you to select the VMOD installation folder where the vmod xml file is located Click the ES button beside the VMOD Program Folder field in the top right corner and navigate to the VMOD installation folder Select the folder and click OK The VMOD Project field allows the user to specify the folders where the project VMF file is located AquaChem reads all required information from the XML file and displays it in the grid Click the ES button beside the VMOD project field and navigate to the VMOD installation folder Select the file and click OK The remaining tabs e solution aquifer and preview provide an interface to define the composition that will be importable in PHT3D solutions minerals gas composition exchanger composition The first tab allows you to format the entry for one or several solutions The solutions must have been O 2013 Schlumberger Water Services
380. orted into your database using the Import feature see the File gt Import section for more details To save new data and or changes to the database for this station press the Save button at the bottom of this window Once you are finished press Close to return to the active list The scroll buttons at the bottom of this window are similar to the Sample Details window these buttons can be used to scroll through the details for other stations in your active list Note that in the sample detail section fields with a defined length of greater 100 will appear as a multiline field to make long texts such as comments readable Also the text fields in the sample detail section may contain hyperlinks or file names When double clicking such a field the respective file or link will be opened Useful information to link to a station record may include an image of the station or a geological log 1 5 4 Plots Window AquaChem provides a comprehensive selection of plotting techniques commonly used for aqueous geochemical data analysis and interpretation Each of these plot types can be used to graphically represent information for all samples in the Active Samples List or for selected samples only To create a new plot Ensure the Samples tab is the current active window Select Plots gt New from the main menu Choose the desired plot type from the list in this menu Modify the plot options or click OK to accept the defaults This will create
381. ose colors is shown at the bottom of the screen The Show Standard option allows you to include the standards values below the row or column of parameter names Note that all levels of the standards will be shown for multi level standards e g MCL Maximum Contaminant Level MCLG MCL Goal AO Aesthetic objective You can define the code that displays for both non detect values and not analyzed values using the Non Detect Code and Not analyzed code text boxes respectively In the Show Statistics grid the user may define statistical values that will be added below the last sample row or column All summary statistics functions may be used Typically the minimum maximum mean percentile etc functions are useful in this context To add statistical functions Press the E button Select one or several functions from the statistical functions Press the Select button in the screen shown below O 2013 Schlumberger Water Services 3 AquaChem Menu Commands 135 Back in the spreadsheet option tab you may change the default column or row title for the statistics function using the title column in the screen shown above For percentiles you must define the fraction of percentile in the value column that should be calculated e g enter 0 25 for a quartile or 0 5 for the median Statistical Functions Statistics Y Minimum PLENA Range Max Mir Inter Quartile Range 0175 1125 MEAN Arithmetic Mean Standard deviation GUANT Qua
382. our data and your settings DEV COEF Deviation Coefficient Coefficient of Variance calculated using the formula below A CV 100 x SKEW skewness skewness is calculated according to the following formula skew de gt n lin 2 5 KURT kurtosis kurtosis is calculated according to the following formula ul kurt 5 ns N number of samples number of samples that have a measured value for the selected parameter N_ND number of non detects number of samples that list the value for the selected parameter as a non detect PERC_ND percent of non detects number of non detects divided by the total number of samples and multiplied by one hundred VAR Variance average square distance from points to sample mean s Y y n QUANT_PAR parametric quantile For the parametric quantile calculation the data is assumed to be normally distributed A 0 25 quantile thus corresponds to the Z value of the normal distribution for a probability of 0 25 N_EXC number of exceedences number of samples that have exceedences for the selected parameter PERC_EXC percent of exceedences number of exceedences for the parameter divided by O 2013 Schlumberger Water Services 5 Reports 255 the total number of samples and multiplied by one hundred N_D number of detects number of samples for which the selected parameter could be detected PERC_D percent of detects number of detects for the parameter div
383. ous aquifer and is in equilibrium 2013 Schlumberger Water Services 6 Tools 331 with calcite Usually a saturation index Sl of O is thus specified If a different Sl is known to be typical for samples in the region a different value can be specified Alternately if a pH value was measured and again the groundwater is assumed to be in close equilibrium with calcite this tool can be used to validate the measured pH value If the estimated theoretical pH is close to the measured pH the pH measurement is probably true Example To model the pH for a sample from the Demo_Basic AQC database Select any sample from your Active Samples List Select Calculate pH from the Tools Modeling menu You will then see the following dialogue Calculate pH Sample O w 2 95 Measured pH Ta Adjust pH of the solution in order to reach a specified saturation with the mineral below Mineral Dolomite hal Saturation Index lo Result 7 76496 The Sample and Measured pH will be filled in automatically Select a Mineral from the combo box usually calcite or dolomite Enter a value for the Saturation Index for this Mineral This may be from a previous simulation or other known values Select the Calculate button You will then see a PHREEQC DOS window run in the background Once this is finished a calculated pH value will appear in the Result field To accept this calculated pH value Select the Save button Otherwise select
384. ously created table views or use the Create option to design a new Table spreadsheet View For more details on the Table View options please see the View gt Table View section in Chapter 3 Reports Window A Report window provides reported and or calculated information for a selected sample group of samples or all active samples in the database The reports can be produced by selecting a sample from the active list and then selecting one of the report types from the Reports Menu option The text reports can be edited printed or saved to a TXT CSV or XLS file AquaChem generates several types of reports Using the Report Designer you can create and customize your own reports to display whatever data and or calculations you desire O 2013 Schlumberger Water Services 1 Introduction to AquaChem 15 For more details please refer to Chapter 5 Reports Tools AquaChem provides you with the following pre defined data analysis tools AquaChem Function Decay Calculator Find Missing Major lon Formula Weight Calculator Volume Concentration Converter Special Conversions Species Converter Unit Conversions Calculate facies Corrosion and Scaling Oxygen solubility There are also QA QC checks Look Up Tables and options for the linking to the PHREEQC interface available under the Tools Menu As well there is a feature that allows you to create an input file for PHT3D modeling engine using the data entered in the dat
385. ov plot Choose which parameter to show on this plot by selecting the ES button located beside the Parameters field You may also choose the desired Unit and customize the appearance of the Axis Geothermometer Plot Geothermometer plots can be used to test the quality of geothermometer estimates for a given geological and hydrogeological situation Different geothermometers can produce very different results when applied to the same water sample s Each geothermometer has a set of conditions which must exist for reasonable values to be calculated For example if the in situ temperature was not sufficient to attain rock water equilibrium the aquifer composition may be different from the one assumed by the geothermometer Using conventional geothermometer graphs log K 1000 T plots you can check the quality of the calculated temperature if you have in situ temperature measurements You should collect all analyses from the literature for which in situ temperatures have been measured Also note the aquifer lithology of the samples When you start a geothermal study search for references to samples which compare closely with the aquifer of the water you are studying and check which geothermometer gives the most reliable estimates This thermometer is likely to give the most reliable results for the water you are studying Geothermometer plots can be used to e Check the applicability of a thermometer on a set of samples e Search for the geoth
386. own below Each record is preceded by a checkbox indicating whether this parameter will be imported in the following import procedure Import File Match columns Parameters Import CASH Parameter Label Da IN YL CHLORIDE TRIBROMOMETH 1 2 4 TRIMETHYL FLUOROTRICALO OISOPROPYL ET 1 2 DICHLOROPR 1 35 TRIMETHYL 11 1 TRICALORO DICHLOROMETHE J E K ES al la a al al 4 AYLENE M amp P Il ss FO a A Il ror 4 foo 35 63 65 forbo 4 108 20 3 Fora 108 6 7 6 T 1 55 6 ro 09 2 13677 r l z Maa a as Press the Check button in order to test the parameters for entries having different names but the same registry number This may be due to a typo in the parameter name in which case the parameter should be discarded This can occur as well because of having the same parameter measured in two different ways e g filtered and unfiltered You might want to add such parameters to the database parameters but not to the Chemicals Master Tables which should contain one record per CAS registry number only The system prompts you when encountering duplicate registry numbers and unchecks the records if you decide to discard it Once the parameter check is ended the Import tab is shown 2013 Schlumberger Water Services NON AquaChem Help Import File Match columns Parameters Import M Automatically createrecords in chemicals lookup table Automatically create project DE parameters Parameters i
387. own the Ctrl key to select individual samples When the Labels dialogue is loaded any samples that are currently selected on the plot or in the Active List will be highlighted for you Parameter frame If you wish the labels to be displayed only for the selected samples click the radio button beside Assign parameter result to selected samples only Otherwise leave the default setting of Assign parameter result to all samples Use the combo box to select the parameter that will be used as the label As soon as you do so the labels will be displayed for selected or all samples Edit Label frame You may use this frame to customize a particular label or create a custom label for any sample To do so select a sample from the grid at the top of the dialogue If this sample already has a parameter label it will be displayed in the Label field If this sample has no label assigned to it the Label field will be blank Label The label text is normally filled automatically from a database field You may however edit this text or even enter all labels manually Visible Use this check box to display hide the specified label for the selected sample s Connecting line to Symbol Use this check box to display hide a line connecting the symbol with the label The connecting line is useful for densely placed symbols Font Click the Al button to change the label font Position frame Use the arrow buttons to position the labels The label po
388. p in order to activate the Auto button and to use this option Generate Symbols Auto Generate Symbols Create a symbol hor every distinct value of the following field Geology Coord Lat Coord Long Y Elevation Well Depth Screen Top In the Auto Generate Symbols dialogue you will be prompted to choose a parameter for which symbols will be automatically generated The available parameters are all Sample and Station description parameters and measured parameters as defined in your database template Numeric and text parameters will be handled differently If you choose a parameter of type text e g Geology the grid below the selection box will be filled with all geology expression that could be retrieved from the current data set You may edit or remove expressions that are not required or add new geology expressions Note that for new expressions a symbol will be created but no samples will be initially assigned to this symbol After selecting a numeric parameter any station sample or measured parameter the grid below the selection box will be filled with 5 classes dividing the range in which the selected parameter is represented in the database into regular intervals You may remove edit and add any intervals and edit the interval legend 2013 Schlumberger Water Services 3 AquaChem Menu Commands 149 Generate Symbols Auto Generate Symbols Create a symbol for every distinct value of the following field
389. per curve you can estimate the temperature as well Giggenbach Triangle frame Enter the division factors for Na and K in the text fields provided The default values for the plot are Na 1000 and K 100 Use the Labeled Ticks check box to show hide the tick values Click the Al button to modify font for the tick values and parameter labels Plot frame Click the button beside Title Symbols Legend and Labels to access their respective options dialogues The Legend and Labels features must be activated checked before the options dialogues can be loaded Use the Show Grid check box to show hide the plot grid lines For more details on the Giggenbach Triangle please refer to the following article Giggenbach W F 1988 Geothermal solute equilibria Derivation of Na K Mg Ca geoindicators Geochim Cosmochim Acta 52 pp 2749 2765 Histogram Two of the oldest methods for summarizing data distributions are the frequency and histogram plots Both the histogram and the frequency plot use the same basic principles to 2013 Schlumberger Water Services 194 AquaChem Help display the data dividing the data range into units counting the number of points within the units and displaying the data as the height within a bar graph An example of a Histogram plot and the corresponding Histogram Plot Options dialogue is shown in the figure below Histogram Plot Options 28 m Anis Farameter pH EE Percents Units f Number of h
390. ples with which to perform the query Choose All Samples to locate the minima maxima from all samples in the database Choose the Per Station to find to locate the minima maxima for each station in the database Click the Apply button All records matching the criteria will be selected highlighted in the active list window after the search operation is completed SQL Query The SQL Query option allows you to query the AquaChem database using SQL syntax This options requires that you have an understanding of SQL statements as well as good knowledge of the dataset A x Guer El Type sal Query select from d_ sample where WATERTYPE Ca S04 HCO3 To run a SQL Query Type the desired SQL statement in the white space as shown in the image above Click the Apply button The query results will be displayed in a separate window called SQL Query Shown below 2013 Schlumberger Water Services 3 AquaChem Menu Commands 131 SOL Query ES Find in fio l SEL act ID SAMPLEID STATION_ID SAMPLE_DATE ANALYSIS_DATE PROJECT SYMBOL REP Comment WATERTYPE LA 8 Mw 3 92 2 Aa 0 31M Ca 504 HC03 MO 10 Miw 3 9d 2 6 15 1994 30 Ca 504 HC03 The query results can be refined further by using the Find field in the top left corner of the window The contents of the window may be copied to the clipboard or sent to a printer by right clicking on the table and selecting the desired option Find within Dis
391. ps Hint Before proceeding with the import option you should ensure that your source file containing your water analysis data is properly formatted For your convenience an Excel template is provided with AquaChem which includes some of the most common sample and station parameters This file is called Import _Template XLS and can be found in your AquaChem installation folder If you wish you may use this file for your data set Simply enter your data save the Excel file under a new name and proceed with the import options Or you may use the ImportData xls file as a guide this file is also included in your AquaChem installation folder Step 1 Data Source File Select File Import from the main menu Press the button beside the File field to locate the source file Browse to the appropriate folder to locate your source file then click Open Note If your source file is an Access Database mdb file you will be prompted to select the appropriate table or query that contains the source data Your filename should now appear in the File field and a preview of the file should appear in the lower section of the dialogue Select the import Format for the source file Samples as Rows or Samples as Columns etc For this demonstration the Samples as Rows mode will be used Select the row from which to start importing Enable or Disable the option to Match CAS s Choose the import option to replace or append the existing samples
392. ption gt Equilibrium Phases urbe rr 1 to lo Exchange Assembla Gas Assemblage Surface Surface f Implicit Definition Surface assemblage is defined to be in equilibrium with solution 9999 Explicit Definition Analysed or estimated Surface composition Sikes mal x Diffuse Layer Options f None Ho Electrical Double Layer Calculation C Include diffuse Layer Calculation Thickness m lo Counter lons only During a reaction this Surface will equilibrate with solution Save rezult solution az PHREEQC lets you define the initial composition of a Surface Assemblage in two ways 1 Explicitly by specifying the parameter values for Surface Assemblage or 2 Implicitly by specifying that the Surface Assemblage is in equilibrium with a solution of a fixed composition Option 1 Explicit To define a Surface Assemblage Click un Under the Binding Site field double click in the first empty cell and a combo box with a E button will appear listing the available items Select a Binding site and press lt Enter gt on your keyboard Overwrite the default values for Specific Area 600 m2 and Weight 89 g if required Weight is defined as mass of solid for calculation of surface area in grams Surface area is mass times specific area per gram Specify the total number of Sites in mols for each binding and make any appropriate changes to the default values for Specific Area and Wei
393. quaChem it will simply launch AquaChem Alternatively you can open the HGA project file project voh within AquaChem without needing to launch HGA simply select the project vbh file when prompted to open a database When using AquaChem with HGA keep in mind that AquaChem is intended only for its presentation and calculation features Data entry and maintenance operations should be performed centrally through the HGA interface and not the AquaChem interface The operations that must be performed in HGA include e Importing data e Creating new samples e Creating new stations Please keep in mind that there are specific table and field requirements in the HGA project database in order to allow the Geochemistry Extension to be properly added to your project database The following tables and fields are required Station ID Name X Y Elevation TOC Depth Parameter Sample sample_id lab_id sample date comment watertype Parameter Result sample_id chemical_ name result_ value result_unit reporting _detection_limit sampling_ precision analysis method qualifier outlier comment analysis date These tables and fields are all included in the current Environmental metric or imperial versions of the Database Templates provided with the installation of HGA You are free to change the View Settings for these tables and fields for instance to change them to a local term or another language however the database settings must remain
394. quilibrium Data for Major Water Mineral Reactions and their Limitations In D C Melchior amp R L Bassett Eds Chemical Modelling of Aqueous Systems Washington American Chemical Society Parkhurst D K Thorenston D C and Plummer N L 1980 PHREEQE A computer program for geochemical calculations U S Geological Survey Water Resource Investigations 80 96 210 p http gwrp cciw ca gwrp software software html Pearson F J J Lolcama J L and Scholtis A 1989 Chemistry of Waters in the B ttstein Weiach Riniken Schafisheim Kaisten and Leuggern Boreholes A Hydrochemically consistent Data Set No NTB 86 19 Nagra ReedM and Spycher N 1984 Calculations of pH and mineral equilibria in hydrothermal 2013 Schlumberger Water Services 8 Appendices 389 waters with application to geothermy and studies of boiling and dilution Geochimica and Cosmochimica Acta 48 pp 1479 1492 Stumm W and Morgan J J 1981 Aquatic chemistry 2nd ed New York John Wiley amp sons Tukey J W 1977 Exploratory Data Analysis Addison Wesley Reading Massachusetts USA pp 39 43 US EPA Guidance on Environmental Data Verification and Data Validation 96p http www epa gow quality qs docs g8 final pdf 2013 Schlumberger Water Services 390 AquaChem Help Index Be Exchange Assemblage 359 Export To ESRI Shapefile 64 aa File Close 47 Import 4 7 New 43 Save Database Template 47 Save D
395. r PHREEGC for Windows Holding Times Configuration A a a El PHREEGC Website Parameter Groups Match PHREEGC to Database Parameters Plots Element MasterSpecies AquaChem Parameter QC Metadata H H Ranges H 0 He Standards Configure H 1 H Standards Import E e Thermometers O H20 O 0 02 0 2 H20 Ca Ca 2 Ca Mg Mg 2 Mg Na Nat Na K K K Fe Fe 2 Fe_diss Fe 2 Fe 2 Fe 3 Fe 3 Mn Mn 2 Mn_diss Mn 2 Mn 2 Mn 3 Mn 3 Al Al 3 Al_diss Ba Bate Ba Sr Sr 2 Si H45i04 Si i Close Press ES button beside the Thermodynamic Database field and select the path and filename from the PHREEQC Thermodynamic Database dialogue From this dialogue select either phreeqc dat pitzer dat Watea4f dat Minteg dat or Minteq w dat In addition in the PHREEQC Executable field select the path and filename for the phreegc exe file this is installed within the AquaChem Installation folder and is used for the PHREEQC Basic option Finally specify the path and filename for the USGS PHREEQC Executable file which is used in the PHREEQC Advanced option If the default path and filename are incorrect you can browse the directory by clicking on the button and select the filename You can find the most up to date versions of the PHREEQC Graphical User Interface from the USGS website by selecting the PHREEQC Website button 2013 Schlumberger Water Services 352 Aquachem Help HZ By default all
396. r Water Services 3 AquaChem Menu Commands generated a number of simulations for example by mixing two samples in different proportions and you wish to save the simulations as AquaChem samples so that you can use the program s plotting and reporting capabilities to analyze the results Prior to this import the database must include at least one stations and all parameters in the PHREEQC output file must exist in the database parameters within AquaChem To confirm that the required database fields exist in the database or to add fields to the database navigate to the Database settings by selecting File gt Preferences from the main menu and then selecting the Database Parameters option To import the PHREEQC output file follow the steps below Selecting the Data Source From the main menu select File Import PHREEQC Output The Import Options dialog box will appear on your screen x Data Source File Format PUREEGC Output r c pesana Settings eS ES Start importing data at row J Match CASH to parameter using row 2 f Add all imported records as new samples Check for existing samples in the database and overwrite values Preview data reaction time dista step pe 1 oln 4022 939 99 39 PO 425 1 oln 4023 33 13 33 04 456 1 sol 4024 39 939 939 ror 445 1 soln 4029 939 939 939 ned 3 6 1 Lsolr 4121 39 39 939 6 655 00712245 Lsolr 4125 33 99 dd 6 75 00712245 1 saln 41265
397. r irregularly spaced measurement periods are allowed Non detects are assigned a value smaller than the smallest measured value The version of the Mann Kendall Test used in AquaChem can be applied for virtually any groundwater parameter The Mann Kendall test provides two values S value and Z value The test procedure is as follows First order the data by sampling date x1 x2 xn where xi is the measured value on occasion i Second record the signs of each of the N possible differences xi xi where i gt i For example let sgn xi xi 1 if xi xi gt 0 Oif xi xi 0 1 if xi xi lt 0 The Mann Kendall statistic S is then computed as 2013 Schlumberger Water Services 382 AquaChem Help n 1l E gt y sgala x l r l which is the number of positive differences minus the number of negative differences If S O then there is no increasing or decreasing trend in the data If S lt 0 then there is a decreasing trend indicating concentration is decreasing over the time interval lf S gt O then there is an increasing trend indicating concentration is increasing over the time interval A two sided test for either increasing or decreasing trend can also be obtained using probability values For n gt 10 then the normal approximation Z is calculated as follows If S gt 0 then 5 1 A rE varia If S 0 then Z 0 If S lt 0 then s 2S vari51 7 Where var S is calculated
398. r possible at 20 is X mg L Low carbonate SiO2 Carbonate weathering ratios indicate that Ambiguous these ions are released Silicate weathering from silicate minerals especially if TDS is low Cation exchange Albite weathering Ferromagnesian minerals Plagioklas weathering possible Plagioklas weathering unlikely Sodium Source other than halite albite ion exchange Halite Solution Reverse Softening seawater Analysis Error Rainwater 2013 Schlumberger Water Services 5 Reports 249 Rs 4g Dolomite Weathering A i Limestone Dolomite Weathering Mo eo Dolomite Dissolution calcite precipitation or seawater Ferromagnesian Minerals Granitic weathering Ca Mg lt 0 5 and HCO3 Si lt 5 gt 0 5 0 5 Gypsum dissolution lt 0 5 and Pyrite oxidation Ca pH lt 5 5 Calcium removal ion exchange CatSO4 lt 0 5 and pH or calcite precipitation neutral Calcium source other than gt 0 5 gypsum carbonate or silicates gt 500 Carbonate weathering or brine or TDS lt 500 seawater Silicate weathering gt 0 8 and Cl Sum TDS gt 500 Seawater or brine or evaporites hens gt 0 8 and Rainwater TDS lt 100 Rock weathering lt 0 8 gt 0 8 HCO3 gt 0 8 and SO4 Silicate or carbonate weathering Sum gt 20meq L Gypsum dissolution Anions lt 0 8 and Seawater or brine sulfate low Oversaturated with respect to Calcite gt 0 Calcite Saturation 0 Saturated with respect to Calcite Index lt 0 Unders
399. r the comparison are available by selecting the Options tab 2013 Schlumberger Water Services 6 Tools 321 Results Duplicate analysis Description Standard duplicate analysis of filtered metals Max APD for low concentrations 10 Max APD for high concentrations 50 Low concentrations lt n MDL n 10 Show only exceedances Yes Ignore non detects Yes In the Duplicates dialog select the OK button to generate the report A report will appear on your screen with the a sample comparison including the relative percent difference value Parameters Options Results Station Date Parameter Unit Duplicates Primary Dupl NE es ee es 15 06 1994 2 MW 1 94 135 Mw 3 94 15 06 1994 2 MW 1 94 23 4 MW 3 94 15 06 1994 2 Mw 1 94 86 Mw 3 94 15 06 1994 2 Mw 1 94 2 5 Mw 3 94 Wel 15 06 1994 2 Mw 1 94 128 Mw 3 94 12 07 1998 3 OW 4 98 1 274 OW 4 98 2 1 0 OW 4 98 3 1 6 137 8 12 07 1998 3 OW 4 98 1 19 7 OW 4 98 2 8 0 OW 4 98 3 10 1 4 12 07 1998 3 OW 4 98 1 2 8 OW 4 98 2 y 2 4 0 OW 4 98 3 1 9 4 12 07 1998 3 OW 4 98 1 1 3 OW 4 98 2 4 0 2 14 0 0w 4 98 3 0 9 W 4 12 07 1998 3 OW 4 98 1 3 OW 4 98 2 1 305 01 30 0w 4 98 3 1 75 Delete 2013 Schlumberger Water Services 322 _Aquachem Help Manage Duplicates The Manage Duplicates utility allows you to find duplicate samples and assign duplicate codes Manage Duplicates Options Search for duplicates i based on the following Parameters Samplel
400. rcentages of milliequivalents in two base triangles The total cations in meq I and the total anions in meq I are set equal to 100 The data points in the two triangles are then projected onto the diamond grid The projection reveals certain useful properties of the total ion relationships Every sample is represented by three data points one in each triangle and one in the projection diamond grid If your database stores carbonate species concentration as alkalinity you may use the parameters for alkalinity instead of HCO3 To do this add CO3 to the field so that it displays HCO3 CO3 The Piper plot allows comparisons of 6 parameters between a large number of samples Like all trilinear plots it does not portray absolute ion concentrations The main purpose of Piper plots is to show clustering of samples Cations and Anions frames The default parameter settings include the major cations Na K Ca and Mg against the major anions Cl SO4 and HCO3 CO3 however any other parameters or combination of parameters can be easily selected e g gas composition trace elements etc The parameters can be modified by typing the Internal name of the parameters in the appropriate fields or pressing the button and selecting another parameter from the available list You may also multiply or divide the parameter concentrations by a factor if you need to compare elements which are systematically very different in concentration e g comparing a tr
401. re ready to run the simulation Before doing so it is recommended that you verify the contents of the input file Once this is finished click the Run button to run the simulation The PHREEQC simulation will run in the background as a DOS application inside a DOS window Once the simulation is finished you can verify the results by clicking the Output File tab at the bottom of the main PHREEQC dialogue and scan this for any error messages The output from the PHREEQC run can be viewed by clicking on the Output File tab or on the Spreadsheet tab O 2013 Schlumberger Water Services 376 AquaChem Help 8 8 Appendices The following Appendices are available for your references 8 1 Appendix A Troubleshooting and FAQ The following list provides answers to some of the most common problems encountered by users of AquaChem Please review this list of frequently asked questions before contacting SWS Technical Support for assistance with your project Q 1 My sample symbols do not show up on the plot A1 Check that you have assigned symbols to that sample s A2 Ensure the symbol group is active for the plots This can be set in the Plots gt Define Symbol or Line dialogue A3 Ensure that you have entered data for each parameter required by that plot Q 2 My symbols show up on the plot colored in red even though I have assigned another color to this symbol A The red colored symbols correspond to the samples which are selected i
402. reds of stations and parameters you should first explore the dataset and check whether there are stations or parameters which should be excluded from the analysis due to insufficient data Use the Show combo box to display various information in the adjacent display area about the selected station and parameter O 2013 Schlumberger Water Services 5 Reports 265 2 Trend Test o a Stations amp Parameters Options Results Default Trend Test v H Non detects 0 Min MDL 0 Max MDL 0 Years with Data Max time gap days 423 Max flat length points Show Statistics x 10 Parani ELRES Temp Aggregated Data pH field Trend results Time series plot Station summary Parameter summary Save Duplicate New Run Close The show combo box provides the following options Shows all data points including samples marked as outliers Note that Raw Data l l l l outliers will not appear in other previews e g in plots Statistics Provides a short summary of statistics for specified dataset Shows the average measurement in each aggregation interval For example if you aggregate over 12 months you will see a yearly Aggregated l Data averaged sample Please note that the concentration as well as the time is averaged If all measurements were taken in Q4 the averaged point will also plot in Q4 not in the middle of the year Summarizes the trend test results for the current paramet
403. rmal distribution according to the respective test A false result indicates that the data cannot be considered to have a normal distribution A lt N result where N is the minimum points required means that there is not sufficient data points to perform the normality test If you would like to check the statistical test results double click the respective row and you will be deferred to the Station 4 Parameter tab where the station and parameter are automatically selected for you Here you can select Trend Results from the Show combo box O 2013 Schlumberger Water Services 278 AquaChem Help to view the statistical test results Creating Plots Histogram plots can be quickly generated for each station and parameter combination in the results tab The process for creating plots for normality tests is similar to that for trend analysis For more information please refer to Creating Plots Saving the Results To Save the trend analysis results select the Export button located at the bottom of the dialog box For more information on the available options please refer to Saving the Results Alert Levels An Alert Level AL refers to an upper tolerance level for a constituent which can be used as an early warning indicator of a potential violation of a water quality standard In AquaChem Alert Levels can be calculated for one or more constituents using baseline monitoring data The alert levels may then be compared with futur
404. rrent database template and general information on each report Description Selected Printing template report size and selected font Edit Provides options for designing the report layout Preview This tab provides you with a preview of the selected report You will also find the following buttons in the Report Designer dialogue Bl The up arrow button allows you to change the order of the selected reports upwards as they appear in the Reports menu in the main menu e The down arrow button allows you to change the order of the selected reports downwards as they appear in the Reports menu in the main menu The Duplicate button clones the selected report This allows you to quickly modify an existing report without having to create a new one from scratch F the Add button creates a new report Xhne Delete button deletes the selected report _ save bie Save button at the bottom of the dialogue saves the current report information seas The Close button closes the Report Designer dialogue 2013 Schlumberger Water Services 5 Reports 287 In order to quickly learn the functionality of the Report Designer an example has been provided below Designing a New Report Example Before customizing a report you should create a spreadsheet style layout of this report using a program such as Excel Decide what fields you want to use their placement and how wide the cells need to be This will speed up the process when usi
405. rt Title for cell A1 Select Text from the list beside the Type field type 1 in the Span next cells field Select Left justify for the cell alignment type General Report beside the Text field Select OK You should now see an entry under the Edit tab for Cell A1 You may switch to the Preview tab to see a preview of how the report will appear O 2013 Schlumberger Water Services 292 AquaChem Help Report Designer Be e x wa oa o a dl al As you can see the words take up two lines in the cell To have the words fit on one line you can span this cell into the adjacent one Switch back to the Edit tab Double click on the cell A1 to produce the Cell dialogue type 2 in the Span the next cells Switch to the Preview tab again Now it should look similar the picture below use the magnifying glass menu to adjust the view size O 2013 Schlumberger Water Services 5 Reports 293 The text colors of the cells in the Edit dialogue are representative of the cell types The following summary provides a list of what each cell color indicates of the cell type e Black Text cells e Green Sample and Station Description parameters e Blue Measured and Modeled parameters and Parameter Ratios e Grey Function Calculated values Thermometers and Ranges e Red Guideline Levels If you want to change the column widths simply drag the column to the desired width in the spreadsheet Alternatively you can s
406. s 180 AquaChem Help Box and Whisker Plot Options Whiskers 05 95 Pec y TOR e Show Min Max Points Min Max Symbol ES Asis Format ES Plot Title ES Lines ES Format m e Legend E Standard e Show Grid Bos Fill Color Set Default Apply OF Cancel First select the desired parameter from the top list of parameters and then add one or more stations to the stations list When the station box and whisker plots are created they will be colored based on the current station symbol configuration For more information on assigning station symbols see Assign Symbol An example of a Box and Whisker Grouped is shown below O 2013 Schlumberger Water Services 4 Plots 181 BN Box and Whisker Grouped by Stations 3 oO xj 30 Mar cot Pe nce nike TSt Pe roe nike Mecha zoti Pe roe rik oth Pe re mk 20 Mi MA cow grent Upey rade wt Concentration mg L 05 00 1 MWS M a M If you select Box and Whisker Multiple Parameters plot then select one ore more stations group in the Series field and then specify one or more parameters under the Parameters list The options for this plot are shown below 2013 Schlumberger Water Services 182 AquaChem Help Box and Whisker Plot Options hi Wi LAS E hu LAS A 05 95 Perc An example of the Box and Whisker Multiple Parameters plot is shown in the figure below O 2013 Schlumberger Water Servi
407. s Ca Mg Na K Na 50 a of cat ct sl 7A tah Suitable groupings of cations and anions are selected and plotted as percentages Generally this type of graph is used to plot Na K against HCO3 SO4 In this plot Ca Mg and CI are also fixed Cat Mg 50 Nat K Cl 50 4 HCO3 804 All major elements can be displayed in one plot with the Ludwig Langelier plot however like the Piper and Durov plots the plot displays relative ratios rather than absolute concentrations O 2013 Schlumberger Water Services 196 AquaChem Help X Axis and Y Axis frames Click the button beside the Parameter field to select the first of the parameters The remaining parameters must be added manually Click the ES button beside Format to load the axis options dialogue for the corresponding axis Plot frame Click the button beside Title Symbols Legend and Labels to load the corresponding dialogue The Legend and Labels features must be activated checked before their options dialogues can be accessed Use the Show Grid check box to show hide the plot grid lines Map Plot The Map plot reads the X Y coordinates for the station location and displays this on a blank grid or on a site map of your site The Map plot can import and overlay an AutoCAD DXF file an ESRI shape SHP file or a common graphics BMP JPG and GIF file as a basemap of the site or study region defining the major physical and geographi
408. s Graphics File Creating Reports e Saving Reports e Printing Reports 2 1 Creating a New Database When you first load AquaChem an Open Database dialogue will appear You have the option of loading an existing project or creating a new project To create a new project press Cancel when this dialogue appears A Open Database G a Libraries Documents AquaChem v 49 Search AquaChem P Organize v New folder e a Google Drive 3 d AquaChem Build Folder de Hydro GeoAnalyst Build Folder 5 Ml CA0202INFO1 Name Date modified Type E MGAERTNER WAT Demo_Advanced aqc 12 11 2013 10 33 AQC File de Fetch Build Folder a Demo_Basic aqc 18 11 2013 2 55PM AQC File Documents library E Arrange by Folder AquaChem 3 Libraries Documents a Music Pictures E Videos W Select a file to preview Computer System C a Data D E HGAProjects sr001wtl W 4 w b File name v AquaChem Database AQC After pressing Cancel you will see a blank AquaChem window indicating there is no database loaded To create a new database Select File New from the main menu A New Database dialogue will appear as shown 2013 Schlumberger Water Services AquaChem Help below 2 New Database G a H Libraries Documents AquaChem Organize New folder ln Google Drive de AquaChermn Buil Hydro GeoAnal ol CAO202INFO1 Mame Date m
409. s for selected parameters You must specify which fields contain the date and time used for calculating the holding time under File gt Preferences gt Holding Times Configuration e Manage Duplicates this tool allows you to find and mark duplicate samples by assigning duplicate codes e Method Detection Limit this tool allows you to check your samples against Method Detection Limits which are configured by selecting File gt Preferences gt Database Parameters e Reliability Check the Reliability Check report allows you to confirm the validity of the measured sample data There are a number of tests provided in AquaChem which can provide insight into the reliability of your analysis e Total Dissolved Comparison this tool allows you to compare total or unfiltered and dissolved or filtered concentrations Look Up Tables The Lookup Tables shows the tables that are defined in the File gt Database gt LookUp Tables dialogue These tables allow you to quickly find information for use in AquaChem e Degradation Rates This look up table provides a list of degradation rates for common organic chemicals e PHREEQC Phases This look up table provides a list of commonly used minerals including formula and formula weights from the PHREEQC thermodynamic database If no PHREEQC options are specified in the preferences then this table will be empty e Periodic Table This table provides information for the elements of the periodic table e
410. s frame in the lower half of the dialogue in addition the new solution will show up as a new line in the Navigation tree under Solutions To add multiple samples from your database use the lt Shift gt and lt Ctrl gt keys with the mouse to select the samples you need then click the button This is useful if you want to speciate a large number of samples simultaneously Each complete sample should have pH alkalinity and temperature values Specified The AquaChem database index Number for the selected sample will be used as the Solution number The Description field is used to identify the solutions The solution description will appear in the PHREEQC input file After you have added a solution you can verify that it has been added to the PHREEQC input file To do so Click the Input File tab at the bottom of the screen and you should see the added solution and any corresponding concentrations 2013 Schlumberger Water Services 7 Geochemical Modeling with PHREEQC Basic Adding Pure Water To add pure water as a solution press the _ Add pure Water button below the list of AquaChem active solutions For certain simulations it might be useful to have pure water as a base solution For example you can simulate a groundwater by saturating pure water with calcite and adding a specified CO2 pressure Solution Properties Once you have added a solution you may want to modify the Solution properties To do so you have
411. s icon or by double clicking on the parameter You will see the list of selected parameters on the left hand side 2013 Schlumberger Water Services 5 Reports 227 bx Excel Time Series Report Electrical Conduct Total Dissolved 3 inc dissolved Copper Nickel dissolved Fluoride Bromide Sulfate After selecting your parameters you can preview the data you are about to export to Excel by selecting the Preview button 0 MW 1 92 15 08 1992 15 08 1992 15 08 1992 15 08 1992 01 06 1993 01 06 1993 01 06 1993 01 06 1993 15 06 1994 15 06 1994 15 06 1994 15 06 1994 30 07 1995 30 07 1995 30 07 1995 30 07 1995 28 07 1996 28 07 1996 28 07 1996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Select the close button to close out of the Data Preview When you select the Export button you will be prompted to make the following selections in the Chart in Excel dialog O 2013 Schlumberger Water Services 2238 AquaChem Help Chart in Excel Template Selection A oe Data Sheet Name Chart Sheet Name Required Optional Series Grouping Chart Grouping Y Use multiple data sheet Nondetect Non detect The template selection allows you to select which Excel template you wish to use to export your data to When you install AquaChem you will find several example template installed in your documents folder under AquaChem Templates These templates are only examples
412. s increase with time and may eventually exceed its water quality standards For compliance monitoring projects the success of groundwater cleanup and remediation works can be verified by testing if the contaminant shows a decreasing trend Finally if a dataset is to be used in a test assumption of independent data trend analysis 2013 Schlumberger Water Services 5 Reports NN can be used in order to ensure that this data does not include any trend at all When you select Reports Statistics Trend Analysis the following dialogue will appear Show Raw data y x Duplicate New Plot Run Close The Trend Test dialog consists of three tabs Stations amp Parameters Options and Results Each tab is described below Stations amp Parameters This tab allows you to specify which stations and parameters to include in the trend analysis Adding Stations To add one or more stations select the oF button located beside the Show combo box 2013 Schlumberger Water Services 262 AquaChem Help Default Trend Test show Raw data x The Stations dialog will appear on your screen The stations dialog lists all stations currently displayed in the Active Stations list Note If your database consists of many stations it may be desirable to perform a query see Find such that only those stations required for the trend analysis are displayed in the Active Stations list 201
413. s represent the original raw water quality standard data that was imported The adjacent white cells represent the matched AquaChem parameters and the corresponding standard levels The standard values may be adjusted for differences in units between AquaChem and the original source file AquaChem will attempt to identify matching parameters in the database either by using the CAS number if available or the parameter name You should carefully scan the list and verify if all the parameters have been identified e g the original name in the guideline may say Total Dissolved Solids while the database parameter may say TDS This will not be discovered by AquaChem and you must select the corresponding AquaChem parameter To manually assign an AquaChem parameter to a standard record simply click the cell and select a parameter from the combobox shown below Ls ES a yr AN PAL C Fluoride 16984 48 5 mg L 2 F mg L 2 Aapua a AL nafa T ic Iron 7439096 mg L 0 3 oe mo w Manganese 433 b mg UU Fe 1 0 Odor H A threshold od pH 12408 02 5 Silver 240 224 mg L Sulphate 14808 29 8 mg L Total Dissol N A mg L ZNE r440 66 6 mg L Meas Hardness Mg Mn Na If the original standard is expressed in mg l but AquaChem uses ug l for the same parameter a conversion factor of 1000 is automatically applied for the value used in AquaChem to check for exceedances However for some parameters such as Nitrate and Silica the parameters may be expre
414. s the standard deviation and average for a given parameter and then calculates the probability that the specified threshold is exceeded Typically the threshold is defined as the water standard for the given parameter The P_EXC function then returns the probability that exceeding values will be encountered LPR UPL The prediction interval estimates future values based on present or past background samples Prediction intervals tend to be applied in detection monitoring in two main ways They can be used to compare compliance wells with background wells or they can be used for intrawell comparisons of monitoring wells When comparing compliance wells to a background well if the compliance wells come from the same uncontaminated water source the upper prediction limit should be greater than or equal to the data collected from compliance wells Compliance data greater than upper prediction limits is indicative of contamination For intrawell comparisons a range of values is determined which future values collected from the same well should fall within Any data collected in the future which does not fall within that specified range is an indication that a once uncontaminated water supply is now contaminated Below is the formula for calculating lower and upper prediction limits l wT Alee n where X mean 2013 Schlumberger Water Services 256 AquaChem Help t n 1 alpha t statistics value function of confidence and number of p
415. s the year for the sample Once you are finished in the Calculations section press Save to save the changes and Close to return to the main menu The calculated parameters are treated by AquaChem as regular database parameters with respect to plotting searches or statistical calculations However in order for the built in calculations to work their corresponding database parameters must be included in the database For example the database must include Ca and Mg in order to calculate hardness and both of these parameters must be identified with an Internal Name of Ca and Mg respectively Chemicals Master Table This option allows you to maintain the chemicals master table which is stored within the Aquachem database file This table is an extensive list of predefined chemicals which may be used as templates to create new parameters in the AquaChem project files You may manually add new parameters delete parameters or change fields in existing parameters 2013 Schlumberger Water Services o AquaChem Help Importing Parameters The import file typically contains dozens of chemicals that need to be created manually in your database before the respective values can be imported Often these files have the one value per row format as shown below In this format it is very tedious to extract individual parameter names The Import button allows you to automate the extraction of these parameters and adds them to the chemi
416. saturation indices gas phases etc into a spreadsheet type file Simply choose the parameters you want to save to the tabular output file By default the parameters pH pe Temperature and lonic Strength are included in the output Totals Total amount of a masterspecies this value should be equal to the entered concentrations Activities Amount of aqueous species that is available for reactions Molalities Concentrations of aqueous species Saturation indices Saturation state of minerals Equilibrium phases Amount of minerals present in the system Gas phases Amount of gas phases present in the system When you have successfully run the simulation AquaChem allows you to save the output file To do so 5 press the pas button and enter a filename Prepare simulated output for storage in database If the database is selected as the target output then the simulated results for created samples will be saved as new sample records This option is only applicable if a simulation creates a new solution e g when mixing several existing samples when equilibrating an existing sample with minerals or when adding chemicals Since every sample needs to have an assigned station you should create one or several dummy simulation stations to which you may assign your simulated samples in order to easily distinguish them from real samples If the sample comment field exists and is identified and mapped in the File gt Database gt Aliases section then the
417. se If a parameter has been created manually and the entry misses the formula or formula weight you may use the Update button to copy the missing information from the chemicals master table to your database parameter Note that for this the CAS registry number must be filled since it is internally used for matching parameters Also if the parameter does not exist in the Master chemical table the update process will not return any results Mandatory Parameters AquaChem has several parameters which are required for EVERY database and therefore cannot be deleted from the database These parameters are needed by various plots reports and calculations Mandatory parameters are highlighted in yellow and when selected the Delete button becomes disabled The following is a list of mandatory parameters for an AquaChem database Mandatory Sample Description Parameters e Sample Date e SamplelD e WaterType Mandatory Station Description Parameters e StationID ex e Y Mandatory Measured Parameters Ca HCO3 SAMPLE DEPTH Cl K Si CO3 Mg SO4 COND Na TDS DENSITY pH TEMP Eh 2013 Schlumberger Water Services 3 AquaChem Menu Commands 103 Once you have made changes to the Parameters in your database structure press Save to accept these changes Parameter Statistics The Parameter Statistics frame allows you to vew parameter statistics e g Min Max Avg and Count while browsing the parameters in the parameters list
418. sed 6 0 619 26 81 no trend 20 9 100 7 passed 8 0 730 23 28 no trend 21 39 100 7 passed 9 0 839 20 09 no trend 9 4 3 4 9 6 on Oo amp wh wo 10 11 co Dies Bie Diass Bite Diass Diass Diass ia Diass Diass Diass Bite oe Diass Diaes Diass Diass Diass Diass Bins Diass Diass Diass Bia 0000000000000 22 100 7 passed 1 355 8 77 no trend 23 0 314 37 66 no trend 24 1 564 5 89 no trend 100 7 passed LO CO CO 0 CO OD y 000000000 100 7 passed 1 Select Rows Export Duplicate New Plot Run Close The first 10 rows of the results table display a summary of the input options used for the trend analysis These are defined under the Options tab The rows below contain the results of the trend analysis In the first section it contains the station and parameter as well as the checks for data completeness Following this section are the various tests depending on whether they are selected in the output options The complete set of tests include e Mann Kendall e Seasonal Mann Kendall e Sen s test e Linear Regression e Spearman s Rank Correlation Significant increasing and decreasing trends are highlighted with a yellow background If you would like to check the statistical test results double click the respective row and you will be deferred to the Station amp Parameter tab where the station and parameter are automatically selected for you Here you can select Trend Results from the Show combo box to v
419. select All _Unselect Al To deactivate all symbols press the Unselect All button To move symbols in this list use the up down arrow buttons f 2 8 l To move the symbol up or down on the list A St To sort the symbols alphabetically Al To edit the selected symbol see Editing Symbols El To save the current symbol configuration O 2013 Schlumberger Water Services 146 AquaChem Help Editing Symbols When the Edit Symbol button is selected the following dialog will appear on your screen ensure you select a symbol from the list before selecting the edit button station Symbols Symbol Connecting line Gize 10 Color Fill Color O Outline dt Fill style Under the Symbol tab you will see different shapes of the symbols The Color and Size of the symbol can be modified and Symbol Previewed as it will appear on the plots AquaChem is capable of using geometric markers default or True type fonts for symbols on plots and graphs The symbol type can be changed in the Preferences dialog see Preferences Under the Connecting Line tab you can select Style Width and Color Each symbol is associated with a particular line style This line style the width of the line and the line color can be customized for each symbol The Style field displays a selection of six line styles a line width and a line color that can be displayed in the Depth Profile Plot Schoeller graph and the Time Series graph to con
420. sentative gt Off or manually remove the check mark in the Sample Details window NOTE The Representative menu item is only available when you are in the samples mode Goto next Selected CTRL S Use this menu item to navigate highlighted records in the sample or station tables 3 6 Plots Menu The following section provides a brief summary of the commands in the Plots menu For more details on the AquaChem plots and the plot options please refer to the Plots Chapter O 2013 Schlumberger Water Services 152 AquaChem Help New This item allows you to create a new plot Open Configuration Opens a previously saved plot configuration Save Configuration Saves the current set of plots and their settings to the current AquaChem database Close All Plots Closes all plot wndows List of Plots Loads the List of Plots window The List of Plots contains a list of all opened plots and allows you to make changes to multiple plots simultaneously For example you may have generated time series plots for each station in your project Using the list of plots you can quickly adjust the axis extents change fonts and symbols etc for all opened plots simultaneously ee QA EAT ae ICE E _FNa E K_FMg FALK CL SDA Na Na Ca FNa FiK FMa FALKCLS Na Ca F Na F K_F So Na Na Ca FNa F K FMg FALKCLSO4 1 a Na Ca FiNa F K FiMg FALK CL SO04 M Legend Y Show Grid ejeje To make changes to multiple plots in the p
421. shown below 2013 Schlumberger Water Services 222 Aquachem Help I I I I J I I I I a I I I I I 20110 34160 FeO H0 eo Time Series Stacked Bars The stacked bar chart allows you to display the chemical concentrations of samples as stacked bars Major anion and cation bars can be stacked side by side to show the ion balance over time Different heights for anion and cation bars can indicate an ion imbalance and point out an issue in a particular sample An example of the Stacked Bar plot and the corresponding chart options are shown in the figure below Stacked Bar Plot Options x xi Select All Mw 3 OW 2 Ow 4 Unselect All Fil Style Color e Ej Pattern i E X Axis EN 3 Unit Y Axis E megi Concentration mg L Parameter Frame By default the major ions are listed in the parameter frame However 2013 Schlumberger Water Services 4 Plots 223 you may add and remove parameters as desired using the and x buttons The Label column in the parameter list allows you to change the labels of each parameter for displaying on the plot legend e g Na to Sodium Fill Style Frame Specify the fill color and pattern of the stacked bar for the selected parameter Axis Frame Click the button to customize the X axis and Y axis settings Use the Unit combo box to select the appropriate units Plot Frame Click the
422. sion has eliminated many of the deficiencies and limitations of earlier version of PHREEQE while adding many new powerful analytical capabilities In the past years the authors of PHREEQC have not only added many more powerful features to the program they have also implemented two very easy to use interfaces for writing input files and analyzing output files for the PHREEQC program The respective programs PHREEQC I and PHREEQC for Windows are available from the USGS PHREEQC website http wwworr cr usgs gowprojects GWC_coupled phreegc You may link your AquaChem samples in your database to either one of these programs provided that these programs are installed and linked in the File Preferences PHREEQC dialogue These interfaces may be called from within AquaChem and this will allow you to run advanced PHREEQC simulations using your AquaChem samples For more details please refer to Chapter 6 The PHREEQC Basic option provides a GUI to the basic features of PHREEQC You may run simple simulations based on analysis stored in the AquaChem database this option also allows you to create PHREEQC input files can be later opened with more sophisticated graphical user interfaces such as PHREEQCI or PHREEQC for Windows versions of PHREEQC Although this chapter describes how to create PHREEQC input files with the PHREEQC Basic version the concept of hydrochemical modeling and the PHREEQC program will not be discussed in detail It is recommen
423. sition is updated as soon as you click the arrow button Annotations Dialogue 2013 Schlumberger Water Services 172 AquaChem Help This dialogue provides the options for adding text annotations onto your plots This dialog is only available once the plot is created Annotation Ann atatia A 1 Text Entry Alignment Left Tyge Annotations here Textbox Controls Iw Outline Transparent Fill Test Angle lo apy ok Cancel The green plus will add an annotation while the red x will delete an annotation There are also options for an outline for the annoatation box or whether to have the box transparent or filled white Under the Text Entry portion of the dialogue you will find options for the alignment font and font angle The text is entered into the white box 4 2 Plot Configurations Once you have created the desired plot or combination of several plots the Save Configuration option under the Plots menu is enabled This allows you to save the current configuration of open plots and their settings to your database Plots Reports Tools Wir Mew Open Configuration Save Configuration Close all Plots The configuration includes axis settings selected samples symbol settings etc O 2013 Schlumberger Water Services 4 Plots 173 When you select Save configuration the dialogue shown above will appear prompting you for a name for the Plot Configuration Simply
424. solution in the simulation Note that you are not required to add the reaction immediately to a solution if you only wish to use the reaction in later simulation step s To add additional reactions you must add additional Reaction steps To do this select Reactions from the Navigator tree Then under the Reactions frame click to add a new Reaction A new line will be added to the navigator tree Select this new item and the options will be loaded for this new reaction The Save Solution as allows you to save the composition of a simulation by creating a new reaction 2013 Schlumberger Water Services 7 Geochemical Modeling with PHREEQC Basic These new elements can then be used as input data for subsequent PHREEQC simulations Each of these new elements must be identified by a unique number that is not already in use If you specify a number that is currently in use the new element will overwrite the old element The reaction will be added automatically to the input file To verify this click the Input File tab at the bottom of the dialogue NOTE The add reaction option does not calculate an equilibrium status It will only dissolve the specified amount of chemicals in the given solution Therefore you may enter any valid chemical formula into the phase or formula grid Example how to add a reaction Follow the steps listed below to specify the following reaction Dissolve 0 1 moles Calcite and 2 0 moles Halite NaCl
425. ssed in different formulas e g nitrate originally as N and AquaChem may express nitrate as NO3 In these cases a conversion factor must be calculated manually and applied to the standard in AquaChem For example if the original standard for nitrate as N is 10 then the standard in AquaChem for nitrate as NO3 is 44 2 You can use the species converter to calculate the conversion factor To use this new standard you must select this in the Standards Configure option Once you are finished in this dialogue press Save to save the changes and Close to return to the main menu Thermometers 2013 Schlumberger Water Services 122 AquaChem Help AA ioi xi Aliases Calculations Chemicals Master Table 102 02 vV Short Name 5 92 02 Database Parameters 102 QZ SL Label Quas 5102 CRIA Haitz 102 CRIB Reference Fournier 1977 CHALCEDONY age Type sio2 y Thermometer enabled Holding Times Configuration AM SILICA Parameter Groups K MG GIG83 MG LI K489 NA LI KA8S NAZLI CL lt 10 NALI CL gt 10 meo Ms Jazas NA K FOUR 73 III Standards Configure NA K TR76 519 log Si02 Standards Import NAK F P79 Thermometers NAK FOUR S NA K CA NA K CA MG JORK 504 H20 LD68 504 H20 KUS aja la The Thermometers options allow you to modify existing Geothermometers or to create new ones Geothermometers are used to estimate the original subs
426. sseessssososeeescsooeeeessssssseeeesoooseeeesssosseesessoosseeesssooseeesssssesseeee 379 Lear Regression inea a E A EAA ALR AESA cie 379 Mann Kendall Test Sui ind 381 Sens Test diaria iii 379 Appendix D Calculating Alert Levels iii titanic 385 Appendix E References aiaccina eaa ai 387 Index 390 2013 Schlumberger Water Services 1 Introduction to AquaChem 1 1 Introduction to AquaChem AquaChem is a software package developed specifically for graphical and numerical analysis and modeling of water quality data lt features a fully customizable database of physical and chemical parameters and provides a comprehensive selection of analysis tools calculations and graphs for interpreting water quality data AquaChem s data analysis capabilities cover a wide range of functionalities and calculations including unit conversions charge balances sample comparison and mixing statistical summaries trend analyses and much more AquaChem also comprises a customizable database of water quality standards with up to three different action levels for each parameter Any samples exceeding the selected standard are automatically highlighted with the appropriate action level color for easily identifying and qualifying potential problems These powerful analytical capabilities are complemented by a comprehensive selection of commonly used plotting techniques to represent the chemical characteristics of water quality data The plot types ava
427. ssign to the Primary Sample when a duplicate sample has been found O 2013 Schlumberger Water Services 3 AquaChem Menu Commands 113 QC Flags As documented in the US EPA Guidance on Environmental Data Verification and Data Validation http www epa gow quality qs docs g8 final pdf The goals of data validation are to evaluate whether the data quality goals established during the project planning phase have been achieved to ensure that all project requirements are met to determine the impact on data quality of those that were not met and to document the results of the data validation and if performed the focused data validation A common way to document the results of data validation is by assigning QC Flags to the results This option within AquaChem allows you to specify the Field to be used to populate the flags generated from running a Method Detection Limit Analysis As well as which flags to be used Several flags are included but you are able to create your own as well You will find different flags depending on whether you used the Basic or Advanced template when creating your project The Flags that are included are a summary of qualifiers we have commonly encounter and are described below As mentioned previously you are free to adjust them as you see fit U The analyte was analyzed for but not detected above the reported estimated quantitation limit J The analyte was positively identified the associated numerical va
428. statistics etc In the case of the standard One parameter per row format only the concentration value for each measurement result will be written to the export file By default all the parameters are selected and will be exported To remove parameters from the export highlight the parameter you wish to remove and click the x button To add parameters to the list click the loads button and select from the parameters list that You may choose the parameter names or the parameter labels to be used as headers in the destination file Parameter labels are a good choice if you wish to create a table or a presentation Parameter names should be considered if the exported table should be re imported back into a different AquaChem database as the parameter names will match automatically Click the button beside the File name field to create the destination file The destination file can be of type PRN TXT CSV and XLS You may view a Preview of the exported data under the Preview tab Once you are finished click the Export button to generate the file 2013 Schlumberger Water Services 6s AquaChem Help You may also export data that was used to generate a specific plot This feature is useful if you wish to use this data in another plotting program To export plot data select the plot you wish to export the data for and then select File gt Export gt Data Once a window containing the pertinent data loads you have a ch
429. t Adjusting Plot area Margins The Margins tab in the template designer dialogue allows you to define the area that may be used for placing plots automatically For example if the template includes figure information at the bottom of the page setting a margin of 5 or 6 cm will prevent the automatic plot placement from using this area and the plots will not overlap with these template elements This is done by simply entering the distance cm form each side of the page you would like the display area to be confined to in the appropriate field Top Bottom Left and Right You can also turn the page border on or off using the Show check box and set the width of the page border line by entering an appropriate value mm in the Width field Template Name Jus Letter Portrait Bi Page Border Iw Show Width 0 2 mm Flot Area Margins Top Po cm Bottom Zz cri Lett iz cm Fight ho cri Page Setup Preferences The Preferences dialogue loads the general user preferences and database options for AquaChem These can be accessed only when the sample station list is active Several preferences and options are available and a detailed description for each of these are provided in the following section NOTE If your database does not include some of the required parameters or if some of the required parameters are not properly mapped in the Alias section then the applicable function s requiring these parameters will contain null valu
430. t combo box will allow you to select the appropriate units where applicable Plot frame Click the button beside Title Legend Symbol and Labels to customize their respective 2013 Schlumberger Water Services 4 Plots 217 settings Use the Show Grid check box to show hide the plot gridlines Time Series Multiple Parameters The Time Series plot shows the evolution of a chemical or physical parameter for a given sampling point as a function of time This plot is a standard technique for interpreting hydrochemical and hydrogeological processes and in particular temporal trends in natural waters Time Series Multiple Parameters plot is intended for one sampling station or any other defined legend item e g aquifer The options dialogue for the Time Series Multiple Parameters plot appears below Time Series Plot Options _ El Parameter Properties Parameters Time Series a Symbol Parameter Label i i Wisible Mg Mo M Show Line break for gaps gt lo days La La Show Bars Ma Ma m E E settings E Preview de 8 Plat Time axiz ES Title ES Labels EN Lines E anig ES mall y Annotations E he Legend ES Yaris E mg L Symbols ES he Show Grid Set Default Appl OF Cancel Choose a single Station or other defined legend item from the top of the dialogue box Parameter Properties frame Parameters Tab Choose the parameter s that you want plotted Use the and x buttons to add
431. t mineral is in equilibrium with specified saturation index For example gypsum may be added or removed to the solution until an equilibrium with the primary mineral calcite is reached An amount must be specified for the alternative mineral phase default amount of the alternative phase is 10 moles as specified by PHREEQC The solutions equilibration with calcite will be terminated if the amount specified for the alternative mineral phase is consumed prior to equilibration with calcite It should be noted that if the alternative phase is specified the amount of the mineral phase is ignored Otherwise the system would be overdetermined Below the grid select the solution with which the mineral phase will be equilibrated If you do not choose a solution the specified assemblage is equilibrated with the first solution defined in the current simulation The equilibration of a solution with minerals will result in a new composition of the solution The Save Solution as allows you to save this composition as a new solution These new elements can then be used as input data for subsequent PHREEQC simulations Each of these new elements must be identified by a unique number that is not already in use lf you specify a number that is currently in use the new element will overwrite the old element 7 3 3 Exchange Assemblage lon exchange involves the replacement of one chemical in the solution with another on a solid surface Intrusion of fresh water i
432. t of the maximum value in the dataset and a user specified value The factors for each options may be specified in the field below labeled Factor ND exceeded If the dataset is not of normal distribution alert levels will not be calculated using the specified alert level method Instead alert levels may be determined using an alternative method The Regular AL option allows you to override this requirement and calculate the alert levels using the specified method despite it not being of normal distribution If the MDL option is selected the alert level will be calculated as the product of the method detect limit and a user specified factor If the Max value option is selected the alert level will be calculated as the product of the maximum value in the dataset and a user specified value The factors for the MDL and Max Value option may be specified in the field below labeled Factor not normal Specify the starting date from which the alert level is to be calculated Specify the end date from which the alert level is to be calculated Specify the method for handling non detects The MDL x Factor option allows you to use calculate concentrations by multiplying the method detection limit by a user specified factor The Const option allows you to assign a constant value to all non detect measurements The factor or constant value can be specified in the field below Specify the acceptable maximum percentage of non detects in the dat
433. ta information is also whether the results originates from a filtered or unfiltered sample The meta data search allows you to quickly search for all samples having calcium concentration results from filtered samples When you select Result meta data search the following fields will be presented O 2013 Schlumberger Water Services 126 AquaChem Help Query P Type Result meta data search Search for Result Metadata Parameter Metadatatield Operator Value Clear Apply Close The set up for the meta data search is very similar to that of a simple search with the exception of the extra field Metadata field which allows you to select the appropriate meta data To run the Result meta data search From the Type combo box select Result meta data search Select the desired Parameter Metadata and the Operator Enter the corresponding Value Click Apply Complex Search A complex search allows you to specify multiple criteria based on Station Sample Measured Calculated Thermometer and Modeled values When you select Complex Search the following dialogue will appear 2013 Schlumberger Water Services 3 AquaChem Menu Commands 127 x Query we Compiex search Build Search Criterion Parameter Operator Value Unit l Add to Criteria Options Clear current selection betore query Select representative samples only Add hits to current selecti
434. tals can be expressed as total recoverable or dissolved for acute and chronic concentrations The total recoverable also includes the sorbed concentration on particles Acute standards offer protection from toxic effects from chemical concentrations during a shorter term exposure Chronic standards offer protection from toxic effects from a chemical during long term exposure 2013 Schlumberger Water Services 156 AquaChem Help EPA Freshwater standards are mainly used for hardness dependent standards however similar standards can be found in different countries The demo_basic database provided with AquaChem only includes the EPA Freshwater Standards however you may create your own standards Rock Source Deduction This report allows you to determine with what kind of minerals the water sample has been in contact with during its subsurface journey The results are based on ion ratios and total dissolved solids found in the sample If results do not meet expectations they should be confirmed with more a detailed study based on multiple samples aquifer mineralogy analysis modeling and plots Statistics The Statistics submenu provides several statistical analyses you may wish to perform on your data Summary Statistics Generates the summary statistics such as Minimum Maximum Mean and Percentiles for all samples available in the project Correlation Matrix Generates a correlation matrix for a specified number of sample parame
435. tance The Find within Distance command can be found from the main menu under Edit gt Find within Distance This command is only available when the Stations tab is selected in the active window Entering a specified distance metres in the dialog box of the Find within Distance window and clicking OK will select all stations in the active window within the specified distance 3 3 View Menu Table View AquaChem allows you to view and edit data in a tabular spreadsheet like format containing all samples currently displayed in the Active sample list This is a convenient method of handling a series of data or comparing selected parameter values for multiple samples To create a spreadsheet view of the database select Table View from the View menu You can then use the Create option to create your own template view the Default table view or any customized table view Edit When you select the Edit option a Table View Settings dialogue will appear as shown below listing the parameters that will be included in the columns of the spreadsheet O 2013 Schlumberger Water Services 132 AquaChem Help Table View Settings Sample Code Sampling Date Station Code pH 2 TOS T El Conductivity O Temperature Ma k La Mg CI 504 HCOS F Benzene T al E a Tal Ea 5 818 El Delete Hew Save Save As OF Close The Parameters dialogue tab can be used to select only those parameters you are interested in vewing editi
436. ted in Report Designer 5 13 Report Designer As mentioned earlier in this chapter AquaChem allows you to create two types of reports O e The pre defined hardwired reports and e The user defined reports The hardwired reports cannot be modified nor can their layout be changed These reports include Compare Sample Mix Samples Water Quality Standards Reliability Check Compare Duplicates Rock Source Deduction Summary Statistics and Correlation Matrix The user defined reports ex Sample Summary can be modified using the Report Designer Using the Report Designer you may design and customize up to 10 new reports for your own project needs The report may include any combination of database parameters and function calculation results Once a new report has been created it can be selected from the Reports menu below the Isotopes report General Features When you select Report Designer from the Reports menu the following dialogue will appear The Report Designer dialogue is separated into three tabs Reports Edit and Preview O 2013 Schlumberger Water Services 286 AquaChem Help Report Designer E l Reports Edit Preview Sample Summary Thermometer lsotopes fe El xl Sample Summary Description i Summary Template US Letter Portrait i Number of A owg 47 Number of Columns E Default Font Arial 12 Al Reports Provides a list of the reports available in the cu
437. tem e A Topic Frame on the right displays the actual Help topics included in the On Line Help 2013 Schlumberger Water Services 4 AquaChem Help The tabs in the Navigation Frame provide the core navigational features as described below Contents The Contents tab displays the headings in the Table of Contents in the form of an expandable collapsible tree Closed book icons represent Table of Contents headings that have sub headings Index The Index tab displays the list of Help topics You can scroll to find the index entry you want or you can type in the first few letters of the keyword in the text box and the index will scroll automatically as you type Double click an index entry to display the corresponding Help topic Alternately you may select an index entry and then click the Display button to open the Help topic Search The Search tab is used to search the On Line Help documents for a word or phrase of interest Simply type the search word s or phrase s then press Enter or click the Display button Favorites You can add frequently accessed Help topics to a personal list of favorites which is displayed in the Favorites tab Once you have added a topic to your list of favorites you can access the topic by double clicking it Click Add to add the currently displayed topic to your favorites list Select a favorite and then click Remove to delete a topic from your favorites list 1 4 On Line Help You can also
438. temperature Second calculate the conductivity at the specified temperature Temp2 Examples Conductivity Cond 25 Cond Temp1 1 0 0198 Temp1 25 Cond Temp2 Cond 25 1 0 0198 Temp2 25 Redox potential ve Me It requires you to enter an observation temperature pe Eh pe Eh F 2 303 R T Eh pe Eh pe 2 303 RT F where R 8 314 Gas constant F 96485 Faraday constant Reference C A J Appelo 1996 Geochemistry Groundwater and Pollution Balkema Roterdam p 246 Alkalinity calculations Convert between mg L HCO3 med L 2013 Schlumberger Water Services Alkalinity F where means French degrees Alkalinity g where means German degrees mg L CaCO3 Reference John D Hem Study and Interpretation of the Chemical Characteristics of Natural Water USGS Water supply paper 2254 p 158 Other conversions ppm mg L Requires you to enter a density mg L ppm Density mg L ppm Requires you to enter a density ppm mg L Density Species Converter This tool allows you to convert any aqueous species into a different form 5pecies Converter Formula Weight 0 ol Master Element Ci 8 0855 Source Species si02 60 084 Target Species H25i03 76 100 Conversion Factor i 300 jo mg l 5102 12 998 mal H2503 When you access this tool the Species Converter dialogue will appear as shown below e Select a Master Element Parameter in w
439. ter then choosing a new Color or the Pattern by clicking on ES button beside Fill Color and Fill Pattern fields Once you have configured all options to your satisfaction click OK to generate the plot You can always access the options dialogue by right clicking on the plot Meteoric Water Line MWL Plot The Meteoric Water Line plot is the standard way to portray measurements of stable isotopes from water 180 and 2H lt consists of a scatter plot showing 180 on the X axis and 2H on the y axis The meteoric water line is defined by the following equation 2H 8 2 x 180 10 8 Most precipitations and groundwaters fall closely on this line In cases where the measurements are shifted from this line the type of shifting provides important information regarding the process leading to the observed shift e g rock water interaction evaporation mixing with seawater etc 5 xj Meteoric Water Line Options Ej MWL Plot TAANS Parameters fiso Unit Format El Plat Title E Symbols E TT Legend aj p Less 2 180 he Meteoric Water Line X Axis and Y Axis frames The Parameters and Units are selected automatically for this plot and cannot be changed You can change the axis options by clicking on the ES button and loading the corresponding Axis dialogue Plot frame Click the o button beside Title Symbol Lines Legend and Labels to access the O 2013 Schlumberger Water Services corresponding optio
440. ter the database is created the Template file is no longer needed You may add remove or change parameters and properties all properties are stored in the AQC database itself If you want that new databases use identical settings as your current database Do not delete or rename the Template Basic TPL file since it is the default database template The Save as Template command is only available when a database is open and the Active List window is active Import Sample Stations The import option allows you to import Sample and Station data into your AquaChem database This option is only available when the sample stations list window is the active window The Import routine is separated into four simple steps When you select File gt Import from the main menu the following dialogue will appear 2013 Schlumberger Water Services a8 AquaChem Help Import Options 8 08 Fy Data Source File A Format Samples as Rows Settings So El Start importing data at row 2 Match CAS to parameter using row la 4 f Add all imported records as new samples Check for existing samples in the database and overwrite values Preview data a Previous Hegt Close The source data file must be a text file with the data separated by a tab semicolon or comma extension TXT PRN or CSV an MSExcel file extension XLS or an MSAccess 2000 database table or vew When using a character other than a tab e g a
441. ters that are common to all active samples A linear regression routine calculates the regression coefficient r and the slope and intercept of the regression line Trend Analysis Calculates the trend for a selected parameter using linear regression Sen s test or Mann Kendall test Outlier Tests Uses Dixon s extreme value test Discordance test Rosner s test and Walsh s test to determine whether there are any outliers for a specified parameter in the dataset Tests for Normality Use the Studentized range test t test Geary s test Shapiro Wilk test W test or Skewness and Kurtosis test to determine if the values for a specified parameter follow normal distribution Alert Levels An Alert Level AL refers to an upper tolerance level for a constituent which can be used as an early warning indicator of a potential violation of a water quality standard In AquaChem Alert Levels can be calculated for one or more constituents using baseline monitoring data The alert levels may then be compared with future detection monitoring data to determine statistically significant increases of constituents in groundwater Sample Summary The Sample Summary report provides a general overview of a sample including major ions hydrochemical facies e g Na Cl calculated hardness ion balance ion ratios etc Report Designer The Report Designer allows you to customize your own reports based on a single sample The user defined reports may contai
442. the Close button to return to the main window Calculate Eh In some cases it may be very difficult to obtain meaningful Eh values by direct measurements Several authors have recommended to calculate the Eh by means of the redox speciation with the Nernst Equation Each Redox couple e g Fe2 Fe3 Mn2 Mn3 gives an individual Eh value which in cases of equilibrium conditions should be reasonable The Calculate Eh menu item launches PHREEQC to search the selected sample for available redox couples and to calculate pe and Eh values for each couple A sample of the dialog is shown below 2013 Schlumberger Water Services 332 Aquachem Help Calculate Eh Sample Measured Eh m Calculate the Eh based on the following redox couple Redox couple pe Eh mW Fe 2 Fe 3 5 5061 O 2 0 0 14 3693 The calculated Eh value may be compared to your measured Eh value In order to use this modeling utility you must have data entered for a minimum of 1 redox couple ex Fe2 Fe3 in the sample details window Measured parameters tab Equilibrate with Minerals This option allows you to evaporate a solution while staying in equilibrium with one or several minerals For additional information on this option please see Modeling and Equilibrate with Minerals When this option is selected the following dialog will load Equilibrate with Minerals Parameter Unit Yale Temperature 2U Calculate Close This
443. the Preview tab to see if any caption is too big for its cell Go back to the Edit tab and if there were such captions resize the column they are in so that they only take up one line Do not worry if some parameter names such as SAMPLE_DATE take up a lot of space gauge the length of the value Once you are finished you should save the changes that have been made so far Select Save in the lower right corner of the Report Designer dialogue to save the report design changes up to this point You can now add in the parameter value cells and function values Double Click Cell B3 Select Sample Description from the combo box beside cell Type Select SAMPLEID from the combo box beside Sample Parameter field Select OK DoubleClick Cell B4 Select Sample Description from the combo box beside cell Type Select SAMPLE_DATE from the combo box beside Sample Parameter field Select OK Double Click Cell B5 Select Station Description from the combo box beside cell Type 2013 Schlumberger Water Services 5 Reports 295 Select LOCATION from the combo box beside Station Parameter Select OK Notice the color of the cells under the Edit tab in the Report Designer dialogue for these new cells green cells indicate that these cells contain Station Sample Description parameters Double Click Cell B9 Select Measured Modeled Value from the combo box beside cell Type Select Ca from the combo box beside Parameter Select mg l from t
444. the theoretical solubility the respective concentration should be checked The natural occurrence range of a chemical parameter may be defined in the database Test for results outside natural screen using the range dialogue Ifa occurrence range measured result exceeds the defined range the respective concentration should be checked NOTE Some attention values are displayed as acceptable ranges This means that the Analysis value must be within this range The analysis calculated values can be positive or negative If the analysis values are outside this range either positively or negatively then the value will not pass this check and the report will display a Fail indicating that the sample did not pass this analysis check lf the calculated values are not within the attention values i e the Result is Fail then this does not necessarily signify an error it does mean however that there should be an explanation for the value For example if Na Cl lt 1 then the explanation could be that some Na has been removed from the solution by Na gt Ca exchange this should be confirmed by a suitable aquifer geology exchange friendly minerals such as Ca rich clay A ratio of Ca SO4 lt 1 can be explained by the dissolution of ferrous minerals such as pyrite This effect is often 2013 Schlumberger Water Services 6 Tools 319 observed in mine tailings However normal groundwater samples should fulfill all the criteria mention
445. them specific for your needs Let s select this template to export our data Under the Required section we need to select the Series Grouping this is going to be the Parameter as we want to plot the previously selected parameters as a time series By 2013 Schlumberger Water Services 230 AquaChem Help default the Sample Date has already been selected this will be used for the X axis And then you need to select the value this will be used for the Y Axis Under the optional section you can specify a Chart Grouping in this case select Station this will then make one plot for each station Additionally there is an option to make the non detect values symbols smaller on the chart Chart im Excel Template Selection Example with 2 plots 2 parameters dex Data Sheet Name pas SS time Series Required Optional Series Grouping Chart Grouping Parameter x Time Use multiple data sheets Sample Date Value Nondetect Value Non detect comet Once you have made all the selection hit the OK button and you will see the Chart Mappings dialog Here you can see that Cl and SO4 will be on one chart while Ca and Mg will be on the other Chart Chart Mappings Mapping Type Target Column from Excel Source Column Date Chart 1 Chart 1 Chart 2 Chart 2 Select OK again and you will be prompted to save your excel file By default it will save to your Documents AquaChem Charts folder how
446. then the respective diagrams are exported as polygons along with the current symbol label and the data attributes Since these polygons are defined in map coordinates you should optimize the symbol size in AquaChem according to the final map scale in Hydro GeoAnalyst or ArcView Type in the name of the destination file and click Save to export the file Data This menu item is available when the Active Samples list or a plot is active To export your sample station data select File gt Export gt Data while the Active Samples list is active The following dialogue will load O 2013 Schlumberger Water Services 3 AquaChem Menu Commands CH ES PO FileName 2 El Parameterz StationlD Location Geology Coord Lat Coord Long ka Y Elevation Well Depth Screen_T op Screen Mid Screen_Bottom Gradient Station _Caornmertt Samplel Dl Sample_Date Analysis Date Project Wi abertype shorty atertype Comment Reference Quality control Duplicate _ID Labcode Sample Depth Bla x Export Close Data may be exported in 2 formats Samples as rows and One parameter per row These options are available under the Options tab The One parameter per row format means that for each parameter the stationid sampleid value unit analysis comments precision MDL will be exported This allows you to export the complete information into an export file However this format is less convenient if data is to be used for plotting
447. ting template For more details on how to modify this report template please see the Report Designer section at the end of this chapter The Sample Summary report provides a general overview of a single sample including major ions hydrochemical facies e g Na Cl calculated hardness ion balance ion ratios etc The parameter values are read directly from the Sample Details window for each sample this report shows both measured and calculated values When you select the Reports from the main menu and then Sample Summary the following Sample Summary report window will appear Sample Summary naj 44 riu a S Sample Summary Report Sample ID hd Wyf 1 93 Sample Date 611993 station Pal Wi 1 Location Geology silty gravel Wf at erty pe Ca Ma SO4 ChLHOCOS Temperature C 15 5 pH Conductivity 1170 usicm Sum of Anions 12 90578 megil Sum of Cations 55 05045 meqil Balance 6201730 Total dissolved solids 1703 231 mualL Total hardness O mall CacO ss Alkalinity 0 mal catia Wajar ion composition mgl arnioll med ba Ba 2957837 2 957857 E 14 3580718E 02 3 580718E 02 Ca 1000 24 95135 49 90269 blg 26 1 064739 2 139477 Cl 121 3 41 2998 3 412998 504 325 3 385417 6 770833 1 5612903E 1 612903E NO3 0 1 03 03 HCOS 158 6 2 59927 2 59927 Ratios Sample Standard Seawater mall mmol mgl mrmool Caldo 38 46154 23 32471 0319 0 194 Calso4 3 076923 370244 0 152 0 364 Malt 0 561 9935 0 8666 391 0 556 0 858 CBr 287 48 aa a
448. tion you must first close any database files which may be open The New command creates a new empty database based on a database template The template is an empty database that contains all necessary data tables parameters settings etc but does not contain sample or station data When you create a new database the database template is copied to the specified filename and location Choosing a database as a template simply means that you will find the same Sample Station Parameters and Settings in the database as there are in the selected template You will find two default database templates under My Documents AquaChem folder Template Basic TPL is normally used to create a new database file Template Advanced TPL is for more advanced users AquaChem lets you save and use any valid AquaChem database as a template Creating a New Database Follow the steps below to create a new AquaChem database file Start AquaChem and press Cancel when prompted to open a database Or if you already have AquaChem opened close the current open database by selecting File Close Select New from the File menu and the New Database dialogue will appear as shown below O 2013 Schlumberger Water Services MON AquaChem Help A New Database OO AE Libraries Documents AquaChem o Search AqucChem Organize v New folder A YX Favorites Documents library ME Desktop AquaChem i Downloads Name Date modified Type Size Arr
449. tion state Whenever possible you should use the PHREEQC modeled saturation index of calcite or dolomite in your studies Ryznar Stability Index RSI The Ryznar stability index RSI attempts to correlate an empirical database of scale thickness observed in municipal water systems to the water chemistry Like the LSI the RSI has its basis in the concept of saturation level Ryznar attempted to quantify the relationship between calcium carbonate saturation state and scale formation The Ryznar index takes the form RSI 2 pHs pH The empirical correlation of the Ryznar stability index can be summarized as follows RSI lt lt 6 the scale tendency increases as the index decreases RSI gt gt 7 the calcium carbonate formation probably does not lead to a protective corrosion inhibitor film RSI gt gt 8 mild steel corrosion becomes an increasing problem ElectroNeutrality Cations Anions Cations Anions expressed as a percent The Electro Neutrality is a common quality control method Sum of Anions Sum of all measured anions for the sample in meq I Sum of Cations Sum of all measured cations for the sample in meq I Sum lons Sum of all ions in your sample This can be expressed in mmol l meq l mg L SAR Sodium Adsorption Ratio The sodium adsorption ratio is an important water quality criterion for irrigation waters It is used in the Wilcox plot 2013 Schlumberger Water Services 3 AquaChem Menu Com
450. tions and parameters where many records do not reach the data quality criteria e g there are not enough points to too many non detects Show hide the results of the Mann Kendall test Show hide the results of the Seasonal Mann Kendall test Specify the length of season for the Mann Kendall test specified in months Show hide the results of the Sen test Show hide the results of the linear regression Show hide the results of the Spearman Rank correlation Define a prediction year in number of years after the end date for test data Specify the standard that will display in the results table Show hide the water quality standard in the table results Select whether you want to display the water quality standard as a line on the time series diagrams Specify the test result that is saved to the aquachem database or select none if the results should not be saved to the database This option requires that a meta data parameter has previously been defined to hold the test result If this option is selected a value of 1 will be stored for every parameter station combination where a statistical trend was detected This can be useful if you would later query for test results to detect patterns that may explain the occurrence of outliers Select which parameter meta data field should be used to store the information If you do not find an appropriate field you may create it in the File gt Database utility Define the desired symbo
451. tized Range test results Show hide Shapiro Wilk W test results Show hide Walsh s test results Show hide the results of the calculated coefficient of variation Results Once you have specified the Stations amp Parameters and have configured the input and output Options you can run the normality test To run the normality test click the Run button located along the bottom of the Test for Normality dialog Depending on how many parameters and stations are include in the test this may take a few minutes to complete The results will display in the Results tab The first 7 rows of the results table display a summary the input options used for the normality test These options are defined under the Options tab The rows below contain the results of the normality tests In the first section it contains the station and parameter as well as the checks for data completeness Following this section are the various tests depending on whether they are selected in the output options The complete set of tests include e Geary s test Studentized Range test t test Shapiro Wilk test w test d Agostino s test and Coefficient of Variation A description of these tests together with directives for the calculations can be found in the EPA report QA G 9 Guidance for Data Quality Assessment sections 4 2 and following The result of each test may be True False or lt N A true result indicates that the dataset can be considered to have a no
452. to import you can select more than one and choose the Select button Import Layout Ad Landscape Ad Portrait US Letter Landscape US Letter Portrait Select Close You will find the imported Page Templates in the Template Designer Plot Layout This import option allows you to import Plot configurations from other AquaChem projects First specify the AquaChem project file aqc you want to import a Plot Layout from Then select from the list of Plot Layouts which you wish to import you can select more than one and choose the Select button Export The Export option allows you to export the data or plots for use in other applications such as Visual MODFLOW and Hydro GeoAnalyst The Export command is only available when the Active List window or a graph window is currently active Image When any graph window is active the File Export Image option is available Clicking this option will load the following dialogue 2013 Schlumberger Water Services 64 AquaChem Help Mp A TE Documents Deskto p Documents er gi Pin My Computer ar File name Sample Save hy Hetwark Save as hype Windows Metafile Path F Cancel Placez You have the option of saving the image in WMF Windows metafile format ESRI Shapefile This option is available only when you have the Active Samples list or a Map plot active and it allows you to export the data as an ESRI shape file SHP
453. to set their options Check the box beside Show Grid to display the gridlines on the plot Radial Plot The Radial plot is used to compare multiple parameter values for a single sample and to compare the ratios of these values for many different samples An example of the Radial plot and the corresponding Radial Plot Options dialogue is shown in the figure below O 2013 Schlumberger Water Services AquaChem Help Radial Plot Options E xj Sample ID SAMPLEID WATERTYFE SAMPLE_DATE STATIONID 18 OV 2 35 Na Ca ClS04 712111995 DW 19 Oy 2 56 Na Ca ClS04 722449396 Owe 20 Ow 2 57 Na CaClS04 611997 Owe F JA Radial Sample OW 4 98 16 Ases Labels 2 Al Format zl Plot meq Tithe El oe Grid icicles f Ut pe a Patter Set Default Apply OK Cancel Radial plots can be used to evaluate the change in water quality at a single location over a period of time or they can be used to evaluate the change in water quality as the water passes through different geologic formations or different subsurface conditions A plot will be created for every selected sample in the Active Samples List Before using this option ensure that only the samples you want to plot are selected Sample The Sample field identifies the active sample s associated with the plot options dialogue If you have several Radial plots open you can use the Sample field to select and modify the settings for each one
454. ts such as Silicon as Si and not SI In addition only one level of parentheses is taken into account i e a formula such as XY2 3 3AC will not be calculated correctly Special Conversions This tool provides conversions for numerous non linear geochemical calculations You may convert values from one measurement unit to another for measurement units such as pe Eh Alkalinity HCO3 and Conductivity us Resistivity Ohm cm 2013 Schlumberger Water Services 308 AquaChem Help Special Conversions gt gt i Ohno 5 10001 es 0 D E 0 When you access this tool the Special Conversions dialogue will appear Click on the zl button and choose a category from the list enter the start value and any other required variables temperature density and press to convert the value The available conversion categories include Conductivity Resistivity where Cond 1 Resistivity 1E 6 Electrical conductivity at a different temperature Cond T1 Cond T2 It requires you to enter a conversion temperature The conductivity is always normalized to a specific temperature which is dependant on the probe If you want to enter conductivity data to your database and the temperature for the probe is different e g 25 C from the one in the database 20 C then the data has to be converted before being adding to the database This calculation is done in two steps First calculate the conductivity at standard
455. ttons for different options A detailed description of each main toolbar item is provided in following section AquaChem Toolbar Active Samples Stations Window will always appear when you open an AquaChem database and will remain on screen as long as the project database is open i e the Active Samples Stations window cannot be closed unless the project database is closed This window displays the list of samples and stations in the currently selected database Two further windows can be accessed through the Active Samples Stations tab to display and manipulate the dataset e Sample Details Window contains details for the selected sample e Station Details Window contains details for the selected station The following remaining Child windows are used to display and manipulate the data which can be accessed through the main menu commands e Table View available under View menu allows you to view and edit the data in the database 2013 Schlumberger Water Services 1 Introduction to AquaChem as a table e Template Designer available under the File menu contains options for designing print templates for plots and reports e Reports loads pre defined data analysis reports or user designed reports The Report Designer available under the Reports contains options for designing data reports e Tools loads several tools for data analysis and interpretation Modeling gt PHREEQC available under the Tools loads the interface for the PHREEQC
456. tudy area 2013 Schlumberger Water Services 114 AquaChem Help Ranges can be useful for interpreting stable isotope data S N C Sr He Isotopes reflect the signature of their source lfthe ranges of every potential source is given an analyzed value can be easily attributed to one of the sources To add a new Range item Choose the desired parameter from the combo box at the top of this dialogue Press the button to add a new item Enter the desired Label descriptive name or text Enter the corresponding Minimum and Maximum values Check the Natural Occurrence box if needed Press Save to save the changes and Close to return to the main menu To view the range options for a sample load a Sample Details Window and then right mouse click on the parameter name A dialogue titled Parameter Details appears showing all the information about this parameter including the ranges Parameter Details Cond Mame Description Electrical Conductivity Urt uS Em MIEL GCL Rangez C1 Low Natural aquifer range L2 Medium C3 High C4 Mery High 0 250 100 1000 290 750 fal 2250 2250 10000 Close The Range information should appear in the lower section of this dialogue Once you are finished in this dialogue press Save to save the changes and Close to return to the main menu Standards Configure With this option you can specify the set of Water Qualit
457. ty as the water passes through different geologic formations or different subsurface conditions An example of the Stiff plot and the corresponding Stiff Plot Options dialogue is shown in the figure below O 2013 Schlumberger Water Services 4 Plots 215 Stirt Plot Options tir Sample 04 4 98 8 Sample ID SAMPLEID LOCATION WATERTYPE SAMPLE_DATE 1 MW 1 92 Waterloo CaNa S04 C 8 15 1992 2 MW 1 93 Waterloo CaNa 504 C HHCO3 6 1 1993 3 Mw 1 94 Waterloo CaNa 504 C1 611541 a b 10 x OWA4 7 12 1998 Parameters Ble x ajel x Axis Phot Maximum 20 meq l Tile El Fill Style Labeled Ticks 4 A Coor jE oe i ee V Axes Labels A Pattern MN V Show Axis Set Default A Stiff plot will be created for every selected sample in the active list Before using this option ensure that only the samples you want to plot are selected The following section describes some of the features and options of the Stiff plot that are not covered in the Common Plot Features section Sample The Sample field identifies the active sample s associated with the plot options dialogue If you have several Stiff plots open you can use the Sample field to select and modify the settings for each one To make changes to multiple plots simultaneously simply select all of the samples in the list above using your mouse make the required plot changes then click Apply This
458. type a filename for the report Select the file type Select the Save button Printing Reports To print any of the reports Select the Print button at the bottom of the Report window or Select File from the main menu and then select Print while the report window is active The Report will then be sent to your default Windows printer or you may select another printer Select the Close button located at the bottom of the Reports window to close the window and return to the main AquaChem window O 2013 Schlumberger Water Services 3 AquaChem Menu Commands MOS 3 3 AquaChem Menu Commands This chapter describes each of the items on the AquaChem menu bar Similar to the AquaChem Toolbar the menu is context sensitive and main menu items are available only when the active list window is the currently selected window In addition menu items will become grey and inactive if there are no available for the current mode In this chapter you will find information on File Menu Edit Menu View Menu Filter Menu Stations Samples Menu Plots Menu Reports Menu Tools Menu Window Menu Help Menu Following the menu items you will find a section on the AquaChem database which covers the database options that are available for your AquaChem project The following sections explain the menu commands in detail 3 1 File Menu 3 1 1 New The New option is only available when no other database is open In order to activate this op
459. type in a name for the plot configuration Once you are finished click OK To recall a saved plot configuration in the future use the Plots Open Configuration option Simply select the plot configuration you desire then click OK This will load the plot s and their settings When a plot configuration is loaded the sample selection used for this plot will also be reset in the Active List window Aquachem allows for multiple plots configurations to be open concurrently To remove any unwanted or outdated plot configurations simply select the respective item from the list and press the x button Once you are finished click Close 4 3 Save Show and Identify Plot Data Show Sample Data If this option is selected from the Plots menu AquaChem will display a small dialogue with the data for the selected sample Simply click on a sample point from the plot and the Info data dialogue will appear Each time you click on a new sample point the new data is loaded into dialogue An example is shown below 2013 Schlumberger Water Services 174 AquaChem Help D Program Files AquaChem50 Demo aqc s i mi im ed File Edit View Filter Samples Plots Reports Tools Window Help Boe aePiAtx IAS BREE sli E Sample List 300 INtOUW 4 95 Stations Samples 7 1136534 273 600 0 2712 7 100 1 8186 22100 24736 151 300 2 SAMPLEID WATERTYPE SAMPLE_DATE STAT a 0 2257 8 000 1 Mw 1 92 Ca C03504 8 15 1992 Mw 1 so 122
460. type of simulation will be written automatically to the sample Simulated samples do not necessarily belong to a station e g when saving the mixture between 2 samples the saved simulated composition would belong to no specific station However AquaChem 2013 Schlumberger Water Services 7 Geochemical Modeling with PHREEQC Basic 359 needs a Station to be assigned to every sample therefore the Save simulated solution output to database option requires you to define the station for the new samples to be created You may create a dummy station names such as PHREEQC Simulation that may be used for this purpose Save Options The PHREEQC input and output files are saved by Aquachem under default filenames which will be overwritten with every new PHREEQC run Using the Save Solution as option in the step frames allows you to save the current simulation under a defined name You may afterwards use this file for your documentation or continue to model with one of the USGS GuUls that provide more advanced coverage of the PHREEQC features 7 3 Creating PHREEQC Input Files 7 3 1 Simulation Steps A PHREEQC simulation may consist of several steps e g you may define and mix 2 samples in the first step and equilibrate the mixing result in a second step Under the General tab you will see a list of Steps if multiple steps have been defined In order to add a simulation step you may right click on Simulation the top item of the N
461. ummary Statistics from the sub menu the following Statistics options dialogue will appear Statistics o Standard Y Parameters Statistics Options Data The above dialogue allows you to customize your summary statistics report using the available tabs At the top of this dialogue is a combo box which allows you to choose a previously saved combination of settings In the first tab Parameters you must specify the parameters for which the summary Statistics are to be calculated Click the Ga button to produce a standard parameter selection dialogue and choose the desired parameters by highlighting them and clicking Select button When finished with parameter selection click Close You can change the 2013 Schlumberger Water Services 5 Reports 251 order of the chosen parameters by clicking the and buttons Delete any parameter by clicking the x button Next click on the Statistics tab Statistics blas Min AM Ferc 10 Pere SU Use this dialogue to select the statistics for your data Click the i button to produce the following dialogue 2013 Schlumberger Water Services 252 Aquachem Help Parameters Scroll through the available list of statistics to select the desired ones Click Select to add a chosen statistic When finished click Close The statistic abbreviation will be listed in the Function column of the statistic list The Title column lists the full statistic names and
462. unit since it allows to compare directly the ion ratios Click the button beside Format to set the axis options Plot frame Click the button beside Title Legend and Symbols to customize their respective settings Check the Show Grid box to display the gridlines on the plot Stacked Bars Distance This plot option allows you to display stacked bars for multiple stations which are projected onto a line Generally this is intended for only one sample per station The x axis will display the distance between the stations to allow users you make spatial interpretations Stacked Bar Plot Options xi E Stacked Bars Station Distance 1 E 10 xj Direction Please select the direction of ine to project the samples onto Fi Style Color fas Pattern fi Ej Ethylb Toluene Axes Xylene X Axis vas j pa aja x m Plot Title Lines j Annotations Ey Legend Y Show Gnd Cation Anion Bars Bar Width cm fo2 Set Defaut App DK Cancel In the Options dialogue box you will find the list of samples you selected to be included in your plot You can add or remove samples from this list with the green plus or red x respectively You need to indicate the direction of the line that the samples will be projected onto Stacked Bars Stations This plot option allows you to select which stations you wish to plot stacked bars for Generally this
463. unlimited number of levels for the selected guideline However In most cases two levels will be adequate Tolerated level Guideline level Simply add the number of levels appropriate for the guideline You may then assign a name to each level Tolerated level Guideline level cleanup level etc You can call the first level MCL applicable in U S or you can name this MAC applicable in Canada Simply type in the new name in the appropriate field Similarly for Level 2 and Level 3 you may enter your own labels For your convenience several commonly used Water Quality Standards are included with AquaChem 2013 Schlumberger Water Services 118 AquaChem Help e World Health Organization WHO Guidelines for Drinking Water Quality 3rd Edition 2004 e U S Environmental Protection Agency US EPA National Primary Drinking Water Regulations EPA 816 F 02 013 July 2002 e US EPA National Secondary Drinking Water Regulations EPA 810 K 92 001 July 1992 e Canadian Council of Ministers of the Environment CCME Canadian Environmental Quality Guidelines 2002 including AO IMAC and MAC e Health Canada Guidelines for Canadian Drinking Water Quality 2004 including AO IMAC and MAC For more details on these standards please see the website links below WHO http www who int water_sanitation_health dwq gdwq3 en CCME http www ccme ca publications can_guidelines html US EPA http www epa gov safewater mcl html
464. ur data These reports are generated in a separate Report window as unformatted text These reports can be printed as is using the Print button located on the lower left corner of the report window or the information can be saved using the Save button The following pre defined Reports are included with AquaChem Data Summary Compare Sample Mix Samples Water Quality Standards Hardness Dependent Standards Rock Source Deduction Statistics Summary Statistics Correlation Matrix Trend Analysis Outlier tests Tests for Normality Alert Levels You can also design your own report templates which allows you to produce reports on a wide variety of sample data and calculations You can do so using the Report Designer component which is explained later on in this chapter AquaChem includes a Sample Summary Report which was designed using the Report Designer 5 1 Excel Time Series The Excel Time Series Report allows you to send your selected samples and results to an Excel template that will automatically create Time Series charts The Excel Time Series Report will be based on the currently display samples so ensure you filter your list before running the report In the Excel Time Series Report dialog you need to select the parameters you wish to use from the list on the right hand side You can select the parameters by selecting the parameter from the list of current project parameters and then selecting the green plu
465. ured Alkalinity has been matched to a database parameter in the File Preferences Aliases dialogue Option 5 Equilibrate with Minerals This option allows you to simulate how much mineral would dissolve or precipitate if a given solution was brought into equilibrium with one or several minerals You may change the temperature to simulate heating or cooling of the solution and you may also simulate evaporation The following examples illustrate two classic applications Calcite saturated water is pumped and its temperature raises from 12 to 25 degrees in the piping system How much precipitated calcite can be expected if equilibrium is maintained An initial solution evaporates in a pond How much gypsum precipitates if the residual water is one tenth of the original volume Option 6 PHREEQC Basic AquaChem also allows you to do basic modeling with the PHREEQC interface included with AquaChem To do so you must use the PHREEQC Basic option This option allows you to create input files and run simulations which include basic forward modeling such as mixing samples adding minerals or chemicals to a solution etc PHREEQC input files may contain samples from your AquaChem database or a Pure Water solution Before creating a PHREEQC Input file it is recommended that you have some basic knowledge about PHREEQC For more details please refer to the complete On line Users Guide available from the USGS http wwwobrr cr usgs gowprojects GW
466. urface reservoir temperature of ascending groundwater which underwent conductive cooling during its ascent They reflect the temperature dependence of most rock water reactions The reactants which remain dissolved during the journey to the surface are ideally proportional to their original aquifer temperatures For example SO2 Quartz or Chalcedony dissolution or Na K for albitisation The original reference and the temperature range for which the thermometer is valid most thermometers only work above 100 C and can be viewed and edited in this dialogue Geothermometers are generally derived from the Van t Hoff equation and have the form Tec 2 _ 273 a an where a and b are constants describing a straight line in the 1000 T log K plot and K depends on the reaction used for the geothermometer SiO2 for all SiO2 thermometers Na K for the Na K thermometer etc Since thermometers are usually developed from empirical data different coefficient values are found in the literature AquaChem includes a compilation of most currently used geothermometers as shown in the figure above The equations for each of the thermometers are stored in the project database file and can be customized and modified Each thermometer record includes the formula s coefficients the reference author and year and the range within which the formula was calibrated 2013 Schlumberger Water Services 3 AquaChem Menu Commands 123 The Thermometers
467. used to determine the relationship between the concentrations of three different parameters in multiple samples An example of the Ternary plot and the corresponding Ternary Plot Options dialogue is shown in the figure below Ternary Plot Options A x PRE E oes E 3 l lOl xj Parameters E f fis Plat Tithe pa Labels El M Legend M Tick Labels Symbols E W Show Gnd Set Default Apply OF Cancel Like the Piper and Durov plots the Ternary plot displays relative concentrations of each parameter with respect to the sum of the concentrations of each parameter Each vertex of the Ternary plot represents a relative concentration of 100 for the parameter at the respective vertex while the base represents a relative concentration of 0 for the parameter plotted at the opposite vertex Parameters frame The parameters can be modified by typing the Internal name of the parameters in the appropriate fields or pressing the button and selecting another parameter from the dialogue that appears You may also multiply the parameter concentrations by a factor if you need to compare elements which are systematically very different in concentration e g comparing a trace element together with major ions You may also enter parameter operators and functions e g Na K or Na Cl to do this simply enter Na K in the parameter field and press Apply However multiple parameters e g Na Cl are not accepted The Uni
468. ve igh The Wilcox plot is a simple scatter plot of Sodium Hazard SAR on the Y axis vs Salinity Hazard Cond on the X axis The Conductivity COND is plotted by default in a log scale These plot parameters are hardwired into AquaChem and cannot be changed You must have values for the COND and SAR parameters in your database in order to use this plot X Axis and Y Axis frames The Parameters are pre selected and cannot be changed Click the button to customize the x axis and y axis settings Plot frame Click the button beside Title Legend Symbols and Labels to customize their respective settings The Legend and Labels features must be activated checked before their options dialogues can be accessed The Wilcox plot contains the following sections Conductivity us cm C1 Low 0 249 C2 Medium 250 749 C3 High 750 2249 C4 Very High 2250 5000 The SAR values are divided into the following categories S1 Low S2 Medium S3 High S4 Very High O 2013 Schlumberger Water Services 4 Plots 225 The locations of the SAR lines are determined by the following equations S1 Line equation y 1 5816e 3x 10 15816 S2 Line equation y 2 2959e 3x 18 22959 S3 Line equation y 3 0102e 3x 26 30102 O 2013 Schlumberger Water Services 226 AquaChem Help 5 5 Reports When you select Reports from the main menu you are presented with several types of reports to aid in the presentation of yo
469. w hide symbols Below the Visible check box is a preview of the symbol used to represent currently selected station on the plot Click the button beside the preview to load the dialogue shown to the 2013 Schlumberger Water Services 4 Plots 221 right Use this dialogue to select the symbol style size and color click on the field beside Color to produce the color selection dialogue Click OK when satisfied with symbol settings The symbols defined here will supersede the symbols defined under the Plots Define Symbol or Line option Line frame Use the Visible check box to show hide the line connecting the symbols Click the ES button beside the line preview to produce the dialogue shown on the right Use this dialogue to set the style color and width for the line click on the field beside Color to load the color selection dialogue When you are satisfied with the line settings click OK Color Hl Width 01 Preventa Axis frame Click the button beside Time axis and Y axis to customize their respective settings Plot Frame Click the button beside Title Legend Symbol and Label to customize their respective settings The Legend and Label features must be activated checked before their dialogues can be accessed Use the Show Grid check box to show gridlines on the plot Please refer to Symbols Dialogue for information on how to add precision bars A finished Time Series Multiple Stations plot is
470. wards in the list of parameters El The down arrow button allows you to shift the selected parameter downwards in the list of parameters Title Dialogue Clicking on the ES button beside Title launches the following dialogue Plot Title E x Enter Plot Title Here A Position Above Flot Shift from Axis 0 5 cm Alignment Center justify In this window you can enter a Plot Title and edit the title font by pressing the Al button In addition you can change the Position and Alignment of the plot title Plot Title Defines the title of the selected graph type Enter the plot title in the text field provided If no text is entered then no title will be plotted Position Defines the position of the plot title as either Above Plot or Below Plot Alignment Defines the alignment of the plot title as either Left justify Centre justify or Right justify in the plot window 2013 Schlumberger Water Services 164 AquaChem Help Shift From Axis Defines the vertical distance of the plot title above or below the plot Automatic Plot Title Option AquaChem includes a useful utility which will allow you to automatically assign plot titles based on any station or sample description parameter or a combination of these parameters This is very practical especially when you are creating a large number of plots NOTE This feature is applicable only to plot types that represent one distinct sample per plot Pie Radial a
471. y Standards to be used for the current database in AquaChem Multiple standards and levels can be set to active allowing you to check values against a mix of levels e g ODWS and PWQO or USEPA and WHO Values exceeding the respective water quality standards will be highlighted using a color code when displaying the data You may change the color that should be associated with every level of exceedence by double clicking on the color for respective level Values can also be compared to a percentage of a standard by specifying a percentage 0 1 under the Fraction column for one of the active water quality standards The data for each Water Quality Standard is specified in the Database dialogue which can be accessed through File gt Database gt Water Quality Standards There you may edit existing values for the standards for each parameter You can also create your own set of Water 2013 Schlumberger Water Services Quality Standards and import or manually enter values for these new standards 3 AquaChem Menu Commands 115 Guideline exceedences can be viewed in the sample details table However when multiple guidelines are active there is no legend to find out what exceedences a highlighted cell indicates Measured Calculated Modeled Parameter Group Show analysed values only O 7 E E Commer PHO Mercury Benzene ug L wo Deuterium M a ob 135 234 0 06 0 006 0 5 0 15 0 02 12
472. y available in plots on X Y style plots with linear axes 2013 Schlumberger Water Services 170 AquaChem Help Minimum lasimum Labeled Ticks Label Angle Minor Ticks Format pos Title Namo A F Log 5cale Apply OK Cancel Axis This combo box allows you to switch between the available axes Minimum Maximum Allows you to customize the minimum and maximum axes values AquaChem will determine a default minimum maximum value based on all of the data plotted on the graph If you enter a new value and you wish to return to automatic calculation enter A in this field Labeled Ticks Defines the interval value of the labelled ticks for the corresponding axis AquaChem will determine a default value for the labelled ticks such that the plot will have 5 labelled ticks on the corresponding axis If you enter a new value and you wish to return to automatic calculation enter a value of A in this field Label Angle Allows you to specify the angle to the axis at which the labels appear Tilted tick labels are recommended for long labels which run the risk of overlapping on smaller plots Minor Ticks Defines the number of minor ticks between each of the labelled ticks The default value is 1 Only integer values are accepted Format Sets the numeric format for the labels on the axes e g Auto 0 0 0 0 00 0 0E 00 etc Beside Format click El button in the combo box to select from the list of available numeric
473. zontal line representing the standard for the or one of the plotted parameters This can be done manually by creating a line y mx q where m 0 and q equal to the standard for this parameter If the standard value is defined in the active water standard then clicking on the Standard button will automatically create this line for you O 2013 Schlumberger Water Services 188 AquaChem Help Fill Color Pattern Click the button beside Color to select the fill color for the box plot Click the button beside Pattern to choose the display pattern for the box plot For more details on this plot please refer to the article Tukey J W 1977 Exploratory Data Analysis Addison Wesley Reading Massachusetts USA 1977 pp 39 43 Depth Profile The Depth Profile plot displays the change in a parameter value as sample depth changes An example of a Depth Profile plot and the corresponding Depth Profile Plot Settings dialogue is shown in the figure below Depth Profile Plot Settings E X MAIS Amis Parameters co NO El Depth Unit LE pa Pa mi j Format a Plat Title ES Symbols E Lines El 7 Legend La PF Label El i Show Grid Set Default Apply OF Cancel 10 x Depth Profile Plot COND uSfem mi The Depth Profile plot is similar to a borehole log The plot displays the change of a measured parameter over a measured sampling depth In order to create this plot you must have an entry for the parameter S

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