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Diffrac.EVA User Manual

1. 2 Chemical Filter or Database Filter is displayed in the Chemical field or in the Database field The filter can be renamed by clicking the Rename button ale 3 Click the Chemical Filter or Database Filter to set the desired filter See sections Chemical Filter and Database Filter below for a complete description To delete a chemical or database filter click the button next to the corresponding text field It can also be deleted from the data tree by right clicking the desired filter and then clicking Delete in the related context menu i NOTE Once the filters set click the Rebuild button to rebuild the search database and be given the number of remaining patterns This is done automatically when starting the search run 60 DOC M88 EXX200 V2 09 2011 EVA Chemical Filter Click the Chemical filter tab to access it Chemical Filter Database Filter Candidate List Selected Candidates HD oe 1 Li Be j Na Mg Ke Cae lisa A Il ie See A Rb Sr Y Zr Nb Mo Cs Ba La HF Ta W Fr Ra Ac z Ce Pr m Lanthanoids Th Pa Actinoids Fig 31 Chemical Filter tab pz Oe Ms Ic M ls M3 fe 13 B3 pz De De p7 Silicon I 12 09 gt 02 fz Je f pe pS pe p2 Pa fo 12 pr ps p3 Po P 05 Po De gt Ds pe ps Bs Ds De Ds fo le le OF D gt D Dz 0 px De po He M3 Dl B Oe fo oe Ds De Is Pe 2 ls Ms 1e Dz OF User Manual The c
2. 94 DOC M88 EXX200 V2 09 2011 EVA User Manual Computing the Crystallinity It is possible to compute the crystallinity of a sample from its scan The formulas used to compute the amorphousness and crystallinity percentages are as follows Global area Reduced area Amorphous x 100 Global area Crystallinity 100 Amorphous YJ Global area Fig 47 Global area background with a 0 01 curvature taken automatically YU Reduced area Fig 48 Reduced area background adjusted by the user To compute the crystallinity 1 Select the scan of interest either in the data tree or in the graphical view 2 Inthe scan property table select the Compute Crystallinity check box The crystallinity percentage is given at the table row below Crystallinity DOC M88 EXX200 V2 09 2011 95 User Manual EVA Simulating a Slit Mode Measurements can be performed using either fixed or variable slits A measurement carried out using a certain type of slit can be simulated with the other type of slit as well Slit simulation is a special projection of the y values of the original data which depends on the slit type used The other scan related data peaks areas sticks background will be projected as well if they are displayed with the simulated scan To simulate a slit mode 1 Make certain that the scan of interest is selected in the data tree 2 Change the Simul Slit Mode propert
3. below Ae Quartz raw 1 Sx Delete Select Parent AL Quartz raw 1 Fig 10 Hiding a list of commands To show the commands click the Hide Display button again Data View Tree Panels The different types of data and views are listed and organized in tree form The data are arranged according to their dependent data The terms Parent and Children are used For example a peak list has a scan as parent and all the peaks as children To select the Parent or Children data of an item the user can either click Select Parent and then Select Children in the Data command panel right click the item to display the related menu and click Select Parent and then Select Children A color coding shows the connection between data and views Each view graphical view column view or chart view is given a color A color dot is displayed before the view name in the view tab and view tree but also before the related data in the data tree Additionally a color line is displayed on the left of the general view Data View Property Panel The property panel displays the selected data or view properties in detail The properties can either be viewed or modified 26 DOC M88 EXX200 V2 09 2011 EVA User Manual Organizing the Workspace All the panels are dockable and can be easily hidden displayed and moved which allows the organization of the workspace as desired Hiding Panels Panels can be removed from the screen an
4. selected by default and then use the criterion 1 This criterion is not used when searching on a pattern The criterion 2 can be considered as a neutral criterion Prepare a synthetic sample and test it a 50 50 mixture of Silicon and Feldspar This criterion was devised to give an equal chance to both phases Always start with this criterion when analyzing an unknown scan The criterion 3 favors patterns sharing many lines with the unknown scan Therefore it favors complex reference patterns and is disfavors reference patterns with only a few lines Use this value when searching on a reference pattern i NOTE The auto hide feature can be used for the lower part of the dialog box To display the lower part again click the tab label and click the Auto hide button See section Automatic Hiding Feature on page 30 to learn how to use this feature Chemical and Database Filters The chemical and the database filters can be used to limit the search domain for the Search Match and Search by Name tools Both types of filters are parts of the document They are added to the Settings list at the top of the Data Tree when creating a document The filters are initially filled with the default parameters and subsequently with the user parameters To create a new chemical filter or a database filter 1 Click the button next to the Chemical or Database text field at the top of the Search Match scan dialog box
5. 28 DOC M88 EXX200 V2 09 2011 EVA User Manual Making a Panel Float A dock panel is floated if it is not docked to a form or to another panel To make a panel float it can be either dragged from the control it was docked to double clicked on its caption If it is double clicked on the panel s caption a second time the dock panel is restored to its previous position SAS He Edit View Panels Help Fae Wee Daa cee O ED ZTheta View Ed Attributes ej Y X scale 2 Theta Y g Y scale Counts pa Y scale projection Linear v Zoom Always Fit Top No Zoom Add to Top in 0 1 g Zoom Base Always Zero v Yes Waterfall display Wo Display Stick View No Stick Length 8 Stick Bold No Mm 7 Grid Horizontal Lines No Grid Vertical Lines No Grid Color E 49 106 197 se Grid Transparency 0 255 63 2 Printing iS Printable v Yes Paper Orientation Landscape x g Stick View on Top _No S View 2 Name 2Theta View Description QUARTZ LockedCoupled Axis ME Fig 15 Making a panel float G NOTE Floating panels can be used in multi monitor setups to move parts of the user interface to other monitors DOC M88 EXX200 V2 09 2011 29 User Manual EVA Automatic Hiding Feature With the automatic hiding feature a panel can be automatically hidden when the mouse pointer leaves its area Only the panel s label will be displayed at the form s corresponding edge To enable this feature click the A
6. 86 DOC M88 EXX200 V2 09 2011 EVA User Manual Suppressing Aberrant Points EVA performs a statistical test for every point by comparing it with its two neighbors The point values that fail the test are usually aberrant parasitic signal and can be replaced by the mean value of the two neighbors To remove aberrant points from a scan 1 Select the scan of interest either in the data tree or in the graphical view 2 Click Aberrant in the Tool list of the Data Command panel right click the scan and then click Tool on the contextual menu Click Aberrant on the Tool submenu Aberrant BX100 RAW 1 x Position Uncorrected Corrected Found 67 800 0 00 27 1 32 69 660 25 1 0 00 71 880 19 2 0 00 3 Then either e Click Replace to replace the original scan with the corrected scan e Click Append to append the corrected scan to the document The scan is added to the scan list and its properties can be edited in the property table G NOTE This feature is normally unnecessary for modern diffractometers DOC M88 EXX200 V2 09 2011 87 User Manual EVA Computing Areas The area computation is a statistical computation which assumes that there is a unique peak in the interval The area computations are performed between two points called entry points usually entered with the mouse The computation give information such as the position of the peak maximum and the net area of the peak This is not a profile fitting For pr
7. Changing the X and Y Scales The X scale is fixed according to the scanning drive of the scans in the 1D view it is not possible to compare scans measured with different drives they are listed in different scan lists Scans measured in 20 can be displayed in 28 1 d O with O 27 d O2 O4 and d Rocking curves 0 scan Chi scan Phi scan X scan Y scan Z scan WA O A 0 i 1 d Q Q2 Q4 d The 1 d scale permits the user to compare 20 scans measured with different wavelengths The scans look very similar with the usual 20 scale The d scale is linear in 1 d but labeled in d for convenience a scale linear in d is not useful Two Y units are available Counts and Counts per second Cps Selecting the X and Y coordinates affects the printout of the plot but not the results of the Area computations these are given in both 20 and d units and always in Cps AAA Y scale Count y Cps Changing the Y Scale Projection You can choose a linear square root or logarithmic Y scale SAO Linear Mi Square Root Logarithmic 36 DOC M88 EXX200 V2 09 2011 EVA User Manual Extending the X scale It is possible to extend the X scale on the right or on the left of the graphical view To do so e Right click the graphical view and drag the mouse pointer the mouse pointer will become a hand to extend the X scale as much as desired on the left or on the right 250000 200000 1 Ai J A gt b M
8. Fig 43 The patterns resulting from the Search by Name are inserted into the filter list 76 DOC M88 EXX200 V2 09 2011 EVA Chemical ale Chemical Fiter 1 Database PLU2009 291440 After Filters 213504 Chemical Fiter Database Filter Candidate List Selected Candidates Index Source vi 1 82 PLU2009 PDF 00 005 0536 M Database ale Database Filter 1 2 79 PLU2009 Y 3 80 PLU2009 PDF 01 083 1762 Blank Deleted 3 25 Y 4 75 PLU2009 PDF 04007 8659 Indexed Primary 3 2 Y 5 66 PLU2009 PDF00 047 1743 Calculated Primary Y 6 37 PLU2009 PDF00 024 0027 Calculated Deleted Y 7 43 PLU2009 PDF 01 085 1108 Indexed Deleted 3 39 v 8 34 PLU2009 PDF00 029 1344 Indexed Primary Y 9 25 PLU2009 PDF 01 089 1304 Star Primary 3 12 ra 10 31 PLU2009 PDF 00 001 0837 Blank Deleted Y 11 25 PLU2009 PDF 04012 6929 Star Primary 2 99 12 38 PLU2009 PDF 00 043 0943 Indexed Primary 13 13 PLU2009 PDF 00 001 0628 Blank Deleted Y 14 13 PLU2009 PDF 00 002 0623 Indexed Deleted Y 15 24 PLU2009 PDF 04001 5486 Prototyping Primary 9 53 16 14 PLU2009 PDF 00024 0025 Low precision Deleted Y 17 22 PLU2009 PDF 00 044 0663 Star Primary 3 5 18 43 PLU2009 PDF 01082 1460 Star Primary 3 42 19 14 PLU2009 PDF 01071 4433 Indexed Primary 4 79 20 15 PLU2009 PDF 00 041 1475 Star Primary 1 iv EME A Group Duplicates li ot Search Match Sas Filas Search Match scan mi RAW 1 Chemical ale Chemical Filter 1 Readi
9. PDF 04 010 5683 Bohmite 1 PDF 04 006 6579 Iron Oxide ay Ll PDF 04 010 4800 Kaolinite 1A The creation of an Element Column view is recommended The user can copy results to the clipboard in an Element Column view Element Column View Ej Show Icon Color Index Name Parent Element Z ElementName Oxide Conc XRF Conc SQD Delta Status Y M 1H 1 Hydrogen Element List 372 H 1 Hydrogen H20 n d 1 418 1 418 SQD Y i Ge 25 2 O 8 Oxygen Element List 72 O 8 Oxygen Oxygen 42 312 51 266 8 954 Both Y l 19 3 Al 13 Aluminium Element List 72 Al 13 Aluminium Al203 32 500 29 976 2 524 Both Y O 24 4 Si 14 Silicon Element List 72 Si 14 Silicon SiO2 3 920 8 313 4 393 Both Y 5 19 5 Ti 22 Titanium Element List 272 Ti 22 Titanium TIO2 1 610 1 610 XRF Y i E 22 6 Fe 26 Iron Element List 72 Fe 26 Iron Fe203 18 300 9 028 9 272 Both Property Atomic Number Self explanatory Concentration SQD Concentration calculated from the Semi Quantitative analysis of the Diffraction data Concentration XRF Atomic number of the element Status Whether the element is found in the external chemical analysis alone XRF in the XRD analysis alone SQD or in both analyses both Click a column header to sort the elements according to the value in this column click again to sort them in the reverse order DOC M88 EXX200 V2 09 2011 117 User Manual EV gt Information fo
10. e Time of Measurement End Time of Measurement All Today This week This month The last Between 10 1 2010 v and 5 3 2551 v Fme oesi This month Samples measured this month The last Samples measured in a given period defined by a number of minutes hours days or years Between and Samples measured in a given period defined by a start and end time The filtered results are listed in the table on the left The table on the right shows the concentrations of the elements or of the compounds according to the options to assist in choosing the right sample If the filter is changed click Refresh to refresh the display To reset the filters click the Reset button To import the XRF results of interest select the corresponding sample in the list and click the Select button 116 DOC M88 EXX200 V2 09 2011 EVA User Manual Performing the comparison You can compare the results in the data tree and the Element properties are listed in the Element Property table directly ZTheta 1 Scan 7 BX 100 RAW 1 BX 100 Coupled Theta TwoTheta scan C Element List 72 6 Elements FL H 1 Hydrogen SQD 1 418 XRF n a s f I 1O 8 Oxygen SQD 51 266 XRF 42 312 Al 13 Aluminium SQD 29 976 XRF 32 500 1 Si 14 Silicon SQD 8 313 XRF 3 920 js Ti 22 Titanum SQD XRF 1 610 ke 1 Fe 26 Iron SQD 9 028 XRF 18 300 gt Pattern List 71 3 Patterns
11. DIFFRAC SUITE User Manual DIFFRAC EVALUATION PACKAGE DIFFRAC EVA Original Instructions The reproduction transmission or use of this document or its contents is not permitted without express written authority Offenders will be liable for damages All rights reserved We have checked the contents of this manual for agreement with the hardware and software described Since deviations cannot be precluded entirely we cannot guarantee full agreement However the data in this manual are reviewed regularly and any necessary corrections are included in subsequent editions Suggestions for improvement are welcome All configurations and specifications are subject to change without notice Order no DOC M88 EXX200 V2 Updated Sep 8 2011 2010 2011 Bruker AXS GmbH Karlsruhe Germany All trademarks and registered trademarks are the sole property of their respective owners Printed in the Federal Republic of Germany Bruker AXS GmbH stliche Rheinbriickenstr 49 76187 Karlsruhe Germany Tel 49 721 50997 0 Fax 49 721 50997 5654 info brukeraxs de www bruker com EVA User Manual DIFFRAC EVA User Manual Table of Contents Mroduc Hon ReeaRenee ene ene nee rtE Renan eeicn te ect rence E Renee eer renee 1 ADO IA CONS A e 2 PIPER OGUIGCIING EVA sn a a E 3 OVER 5 EGB a AA o a a O A 5 Menu Bartra DAI N 6 TOO DAD ai a S 8 VIEW VN UNG OWN AO A 9 Graphical VIEWS serna ostaston O A e ie 9 AST AU A VION tus ra
12. Search Results on page 65 for a detailed description of the Candidate List and Selected Candidates tabs DOC M88 EXX200 V2 09 2011 73 User Manual EVA Creating Database Filter Lists A list of patterns can be created from search results or document patterns and can be used as a database filter Creating a Filter List Filter lists are created from the Candidate List tab of the Search Match dialog box Search Match scan Quartz raw 1 x Chemical ale Chemical Filter 1 y Database ale Database Filter 1 y Database PLU2009 291440 After Filters 70463 Chemical Filter Database Filter Candidate List Selected Candidates Index Source ID Quality Status I Icor Mineral Name lt gt Group Duplicates mM 4 gt Listed 0 Candidates Filter Lists ES Clear List Name y Subset g Description Exdude l Insert Delete 3 Y 3 Search by Name ro Read S Doc Patterns Search Math Delete Save Search Match Search by Name Filter Lists Fig 41 Filter Lists tab To create a filter list 1 Click the Filter Lists tab at the bottom at the bottom of the context menu An empty candidate list is displayed at the top of the Filter Lists tab At the bottom of the context menu there are tools to create and save lists 2 Create a pattern list using the List Operations on the left e To add patterns to the current filter list select Insert and then click the button corresponding to the patterns t
13. 09 2011 EVA User Manual Correcting the X Offset Use this function to correct a scan for a systematic zero shift For instance a systematic 20 shift in a 20 scan can be corrected with a reference pattern known to be present in the sample EVA default adjustment range for X Offset is the equivalent of 10 steps in degrees To correct the X Offset 1 Select the scan of interest either in the data tree or in the 1D view 2 Right click to display the related menu and then click Tool Click X Offset in the submenu the X Offset dialog box will be displayed X Offset Quartz raw 1 x 0 2 Max Default 0 X Offset Gnat abi 0 2 Min Use the slider to adjust the X Offset the ghost line shows the resulting line If the es SS amplitude of the slider is too small use the Expand Interval button If the precision of Expand and the slider is too low use the Reduce Interval button Click the Default button to Reduce Interval return to the default parameters buttons Once the result is satisfactory e Append the modified scan to the document click Append e Replace the original scan with the modified scan click Replace i NOTE A systematic X shift is very unlikely with a modern diffractometer DOC M88 EXX200 V2 09 2011 85 User Manual EVA Correcting the Sample Displacement Error Sample displacement error is difficult to avoid especially with top loading samples For 20 and 0 scans EVA can correct the dis
14. 1 9 P WNT 505204 Laser rete 1710 P53 3 QUARTZ Coupled TwoTheta Theta E j j E A i j i j j 4 Fig 55 Exploring the Print preview IX Menu bar 23 Preview 2 Toolbar 4 Printing settings Menu Bar The menu bar gives access to commands Point a menu name to display the corresponding commands and click the desired command File Menu Command Function To close the print preview DOC M88 EXX200 V2 09 2011 129 User Manual EVA Toolbar The toolbar gives easy access to commonly used tools SRV MAIL HP CU 4700 PCL 6 Choose a printer in the drop down list i To display the following page y To display multiple pages at once To export the view as an image Select a report layout in the drop down list To save a new report layout click the Save button enter a name for the new report layout and click OK Printing settings The printing settings are divided into four tabs Page Setup Header footer Parts and Watermark Select the desired settings and click the Apply button to apply them to the current document A report layout corresponding to the selected settings can be saved and be applied to another document 1 Click the Save button to display the New Report Layout dialog box 2 Enter a name for the New Report layout 3 Click OK 130 DOC M88 EXX200 V2 09 2011 EVA User Manual Page Setup tab Page Setup Header Footer Parts Watermark Paper Orientation A4 210 x 297 mm v Por
15. Range Range Stepsize Time pe z A m Y 16 Coupled 20 0018 135 0018 0 0203 0 1 Launcher LJ asurements EJ ES x 11 6617971 y 11663 58 Select measurement data to import Measurements 18 Time 8 30 PM _ Sample Name 0 Measurement Measu Eun Unit Counts _ o Sample Name Sample Name Commander Sample ID 3 18 2011 5 3 i 3 17 2011 3 5 i a Sample ID Commander Sample ID Commander Sample ID 3 9 2011 11 4 _ Commander Sample ID 3 2 2011 1 56 Commander Sample ID _ Commander Sample ID Commander Sample ID 6 30 2010 12 Commander Sample ID 6 29 2010 7 1 Commander Sample ID 6 29 2010 5 1 30 4 50 60 70 30 90 100 110 120 130 __ Sample Name corindon ___ corindon 7 5 2011 6 28 gt PAN Color Visible Job ID Scat Ranges Rangs E TIME on 16 Coupl 20 0018 135 0 0 020 0 1 ___ corindon Sample name 7 5 2011 4 47 see COve Measurement method Time of Measurement End y My v all all al x X Fig 27 The measurement data stored in the DIFFRAC SUITE Database are visible within the Results Manager and can be imported into DIFFRAC EVA DOC M88 EXX200 V2 09 2011 49 User Manual EVA Evaluations Evaluations 1 Time 8 36 PM Creation Date 3 18 2011 5 15 PM Sample name Evaluation Name Time of Measurement End Fig 28 Opening an EVA document stored in the DIFFRAC SUITE Data
16. There are different ways to perform an operation on a Pattern e Click the pattern of interest either in the Data tree or in the graphical view Click the desired command in the Data Command Panel e Right click the pattern of interest either in the Data tree or in the graphical view and click the desired command in the context menu displayed e Perform an operation directly on a pattern selected in the candidate list after a Search Match or a search by Name operation Right click the line of the selected pattern and click the desired command in the context menu Search Match scan Quartz raw 1 x Chemical ale Chemical Filter 1 Y Database ale Database Filter 1 v Database PLU2009 291440 After Filters 213504 Chemical Filter Database Filter Candidate List Selected Candidates Index vi i Source ID Quartz Low m 108 PLU2009 PDF ox Delete 2 Primary 3 05 Yes Quartz 3 106 PLU2009 PDF jo Primar 104 Yes quartz a Fe doped brow Ro Select Parent y 4 109 PLU2009 PDF e Primary 3 41 Yes Quartz syn 5 70 PLU2009 POF ae Search Match pattem isthydroxyanthrar 6 60 PLU2009 PDF s 3 I 7 98 PLU2009 PDF vxruvrrusee gt raer p 8 171 PLU2009 PDF00 036 1886 Low precisic dxby t Blue 64 Tune Cell lt gt Resid gt Group Duplicates MO E A Make Sticks tes in 35 45 Make Peaks Search Match Row Fal Make DIF Auto scale User Database 100 DOC M88 EXX200 V2 09 2011 EVA Use
17. click Make DIF to create a DIF pattern A pattern list will be created in the Data tree and can be edited as well as the sticks which compose it When manual editing is required click Append To List Edit the list using the Edition tool for the Peaks from the control panel A peak list will be created in the Data Tree Each peak in the property table can be edited EVA s default width is 0 3 degrees or the equivalent in degrees of 15 steps depending on the scan range If the value of 0 3 degrees falls within the range of 1 to 30 steps if the step size is between 0 01 and 0 3 0 3 is kept as the default value If the width is larger the default Width value will be set to 15 steps See section Properties on page 98 for the description of the pattern properties and section Changing the Properties of a Peak on page 122 for a description of the peak properties 80 DOC M88 EXX200 V2 09 2011 EVA User Manual Computing Ka2 Stripping To compute the Kaz stripping on a scan 1 Select the scan of interest either in the data tree or in the 1D view 2 Right click the scan and then click Tool in the context menu Click Strip Ka2 in the submenu the Strip Ka2 dialog box is displayed Strip ka2 Quartz raw 1 x 1 Max Default 0 513 Int ratio Guat 0 Min SORE e ORE R EHH EEE THEE ETE EERO HSER ORE Vee eRe eee rr rr rrrrrrrrrrrrsrrsrr s The ghost line shows the Ka stripped line The default Intensity
18. If no description is entered the name will be used as the list name If a description is entered the description will be used as the list name in DIFFRAC EVA Database tab of the Settings dialog box Database filter tab of the Search match dialog box Selecting the Patterns to Add to or Delete from a Filter List There are four buttons corresponding to the different ways of selecting the patterns for a filter list e Selection click the Selection button to select the patterns currently selected in the candidate list Only the Delete operation can be applied to this selection e Doc Patterns click the Doc Patterns button to select all the patterns from the current document Data Tree x Data _ Description Views Document Settings 1 Chemical Filter 1 Database Filter ZTheta 1 Scan 1 I mLRAW 1 Calcite Aragonite Brucite Couple Pattern List 10 3 Patterns 1 1 PDF 01 071 3699 Calcite syn PDF 00 044 1482 Brucite syn 1 PDF 00 001 0628 Aragonite Data Tree View Tree Search Match scan m1 RAW 1 x Rebuild Chemical ale Chemical Filter gt v Database ale Database Filter 1 v Database PLU2009 291440 Chemical Filter Database Filter Candidate List Selected Candidates Index Source ID Quality Status I Icor Mineral Name Formula vy i 1 82 PLU2009 PDF 01 071 3699 Star Primary 3 23 v Calcite syn Ca C03 v i 2 10 PLU2009 PDF 00 044 1482 Star Deleted 2 8 Y Bruate syn Mg OQ
19. PLU2009 PDF 00 003 0670 Low precision Deleted Y Calite Cac 03 O 10 14 PLU2009 PDF 00 004 0636 Blank Deleted Y Calcte CaC 03 Group Duplicates Si Mo a aa SA Listed 25 213504 Candidates in 0 5 s L EA Names alate And Use and for partial names e g BO HMITE parenthesis for authors e g BOGUE curly brackets for formulas Or e g CaCO3 dash to negate the result e g QUARTZ BETA Use Filters Y Es y _ Search Match Search by Name Filter Lists starch Maton scan MLRAN 2j Rebuid Chemical ale Chemical Fiter 1 Y Database t dle Databa x Database PLU2009 291440 After Filters 213504 s i aj 1 PDF 00 001 0837 Del 2 13 PLU2009 PDF 00 002 0623 Indexed Deleted v Cakite CaC 03 3 5 PLU2009 PDF 00 002 0629 Indexed Deleted v Cakite CaC 03 4 1 PLU2009 PDF 00 002 0714 Low predsion Primary Y Calcite manganoan Ca Mn C03 5 3 PLU2009 PDF 00 003 0569 Low precision Deleted Y Calite CaC 03 6 14 PLU2009 PDF 00 003 0593 Low precision Deleted Y Cakite Cac 03 7 14 PLU2009 PDF 00 003 0596 Low precision Deleted V Calcite Caco3 8 4 PLU2009 PDF 00003 0612 Lowpredsion Deleted V Cakdite CaC 03 9 2 PLU2009 PDF 00 003 0670 Low precision Deleted v Calte Ca C 03 10 14 PLU2009 PDF 00 004 0636 Blank Deleted vi Cakite Cac 03 AAA isted 25 Candidates 2 Gear list Name wl E y Description Insert Delete Sut t J Exd j Ssecton Search by Name Search Match Search by Name Filter Lists
20. Search Match databases the DIFFRAC SUITE database and the default databases and filter lists for use Database Search Match Databases ___ DIFFRAC Suite Database Replace d values by computed d hK values at import Open Documents from Database Y Use 1 for Unknown I Ic Save Documents to Database Precompute Filters on disk Y Import Scans from Database Default Filter Databases Default Filter Subset Lists Default Filter Exclude Lists My description PDF 4 2008 RDB PDF 4 2009 RDB TEST opion Description S Replace d values by computed d hkl This option permits recalculating the d values values at import using the crystal system the lattice parameters and the Miller indices This option is more accurate than the rounded values used for the search match Use 1 for Unknown l lc Select the Use 1 for Unknown l lc check box to calculate the concentrations even when the pattern has no I coefficient check the Use 1 for the unknown I Ic option Precompute Filters on disk This option saves time during search match operations if multiple filters are used repeatedly Open Documents from Database Select the Open Documents from Database check box to access the documents stored in the database when opening an EVA document Save Documents to Database Select the Save Documents to Database check box to save the EVA documents to the database when saving Import Scans from Database Select the Import Scans from Database check box to access t
21. Search by Name 71 search by number 78 wavelength 57 Scans adding 90 merging 91 subtracting 90 Scherrer formula 155 User Manual setting k 89 Search 2 theta offset 101 123 changing the 2 theta window 101 123 deuterium 62 lanthanides and actinides 62 tuning the chemical filter 61 63 tuning the criterion 60 tuning the quality marks 63 64 tuning the status 63 Search Match aim 142 algorithms 142 criterion 60 142 Search results 65 Search Match databases 48 Selected Candidates tab 67 Semi quantitative analysis 111 chemical balance 112 150 Setting automatically Y when zooming 35 Settings 46 Colors tab 52 Databases tab 47 Decimal Places tab 46 properties 53 Settings command Help menu 7 Simple patterns definition of 142 Simulating a Slit Mode 96 Smooth and KA2 stripping 149 smoothing scans 84 Smoothness 22 Specialized Databases setting the location 48 Spectra Plus 112 Sart Y scale 36 Stick view 10 display 20 Strip KA2 and Fourier expansion 149 and profile fitting 149 and Smooth treatment 149 computing KA2 stripping 81 Symbols used for Area computations 88 Threshold adjusting for background computation 144 adjusting for peak search 146 Title bar 5 Toolbar 8 130 TOPAS 156 EVA and area computation 4 and KA2 stripping 149 Tune Cell Pattern 103 Undo button Toolbar 8 command 6 Undoing an action 39 User database 48 adding a user pattern 108 creating a 107 deleting a 108 setting
22. Y Offset value in counts The background is automatically displayed in addition to the original scan The original measurement or the background subtracted scan can be displayed alone The background curvature can be adjusted The threshold can be adjusted Select the Enhanced check box to use the enhanced background method see Section Performing a Background Subtraction on page 79 for more details Select the corresponding check box to compute automatically the crystallinity Computed crystallinity in Computed amorphousness in Global area including the peak and the amorphous hump Area of the whole scan subtracted by the background adjusted by the user Crystallinity Compute Crystallinity Crystallinity Amorphous Global area Reduced area Scans and wavelength e When importing 28 scans measured with a wavelength different from that of the first scan in the scan list in which the import is done the newly imported scans are recalculated according to the wavelength of the first scan in the list Two transformations are carried out first in d and then in 20 for the wavelength of the first scan in the list The wavelength forced for all scans is indicated in the view s property Wavelength If a view is created from one of the scans in the list it will be displayed with its original wavelength e The same data e g a scan with areas and peaks can be displayed in several views at different wavelength
23. an automatic pop up window displays the scan information DOC M88 EXX200 V2 09 2011 9 User Manual EVA e Overview 8 5 Counts 2000 10000 E 24 25 28 27 38 29 40 41 42 43 44 45 48 47 2Theta Coupled Theta TwoTheta scan WL 1 54060 The overview provides a useful view when zooming in lt gives a view of the whole scan while the zoomed area is displayed in the general view Moreover it allows adjustment to the zoom area when moving it left or right The overview window will be hidden using the automatic hiding feature see section Automatic Hiding Feature on page 30 for a detailed description e Stick view 2e5 2 5e5 1 5e5 1e5 50000 jl se a i 5 E 17 s 4 b o 20 30 40 50 60 70 80 90 0 The stick view is displayed below the general view and shows the same X range This view represents all the sticks of the general view as small sticks To display the stick view e select the Display Stick View check box in the View Property table 10 DOC M88 EXX200 V2 09 2011 EVA User Manual e Extended view The extended view is displayed below the general view and shows the same X range It is mostly dedicated to the display of difference curves In the extended view the O line is in the middle When this view is active difference curves are automatically displayed in the extended view To use the extended view e select the Display Extended View check box in the View Property table to di
24. any filled circle of the area bottom line NOTE Area computations on multiple scans are allowed only when all scans have been measured with the same wavelength 88 DOC M88 EXX200 V2 09 2011 m VA CO o angle Left Right Angle Ends of the computation angles The input is rounded to the closest data point in X while the input is retained in Y Angle corresponding to the maximum intensity FWHM Full Width at Half Maximum value Chord Mid Middle of the chord drawn between the mean values of the crossing points used to determine FWHM Breadth Net area in cpsxscan units divided by the net height in cps It is the breadth of a rectangle having the same net height and the same surface as the peak Given in scan unit Gravity C Third estimate for the peak location It is the center of gravity of the net peak It is the mean of each X position in the interval weighted by the net intensity It is also given in d A if the scan is 20 Carapa SOS Computed with the trapeze method and given in cpsxscan units cpsxdegrees for angular scans CTI oo Schererevaluation SSS Use FWHM Select this option if you want to use the FWHM for the calculation of the crystallite size Use Breadth Select this option if you want to use the Intensity Breadth for the calculation of the crystallite size K Scherrer constant for the calculation of the crystallite size with the Scherrer formula usually taken as 1 or 0 89 The default value
25. box Select a font in the drop down list Font Row Click the Browse button or select a font in the drop down list to customize the font in the Font dialog box Vertical Table Select the check box to rearrange columns and rows The properties of the object list will be listed vertically and the objects horizontally Repeat Column To repeat the N first columns in each row Watermark tab Page Setup Header Footer Parts Watermark Arras rrr Clear Size mode Zoom Y Horizontal alignment Centered Vv Vertical alignment Middle v Transparency 50 3 A watermark can be added to the document To do so 1 Click the Load Image button to load the image to be used as a watermark 2 Select the Size mode in the drop down list 3 Select the Horizontal and Vertical alignment 4 Adjust the transparency by entering the desired value or by using the slider below To remove the watermark click the Clear button 134 DOC M88 EXX200 V2 09 2011 EVA User Manual Compiling the Reference Database using DSRD Compiler The DIFFRAC SUITE Reference Database DSRD compiler is used for creating DIFFRAC EVA compatible search databases from ICDD PDF databases It supports the PDF 2 beginning with the release from 1988 to 2011 and the PDF 4 release to 2011 to release 2012 for PDF 4 Organics only There are two main generations of PDF databases non RDB databases for PDF 2 up to the release in 2004 and RDB databases beginning in 2004 to t
26. check box to print the selected view Paper orientation Paper orientation portrait landscape or default If the default option is selected the paper orientation chosen in the print preview will be applied to the view Name chosen for the view View description Can be edited Select the information to display for the left axis See section Creating Captions on page 45 for more details Display preview for the left axis Select the information to display for the bottom axis See section Creating Captions on page 45 for more details Display preview for the bottom axis Display Legend Select the Display Legend check box to display the legend on the graphical view Horz Alignment Select the type of horizontal alignment of the legend in the drop down list Vert Alignment Select the type of vertical alignment of the legend in the drop down list Background Color Select a color for the background of the legend Background Enter the background transparency in Transparency Select a color for the border of the legend box Enter the border transparency of the legend box in Select the color of the text of the legend Enter the text transparency of the legend box in Description of the font used for the legend Click the sign to access and define each font parameter Select the desired font in the drop down list Enter the desired font size Select the desired size unit Select True in the drop down list to set the te
27. from each peak height and the FWHM 5 Click the Apply button Click Reset to restore the cancelled part This operation can also be performed from the data tree or the graphical view 1 Select the pattern of interest either in the data tree or in the 1D view 2 Click the Residue tool in the Data command panel right click the selection to display the context menu and then click Tool Click Residue on the submenu The Residue dialog box will be displayed 3 Adjust the width of the zone to exclude around the pattern sticks with the slider It is ej 2S possible to enter a value manually in the FWHM text zone If the amplitude of the Expand and slider is too small use the Expand Interval button If the precision of the slider is too See Interval low use the Reduce Interval button Click the Default button to return to the default parameters A filter to remove small lines can be set 4 Click the Apply button To restore the cancelled part click Reset 120 DOC M88 EXX200 V2 09 2011 EVA User Manual Working with Peaks Changing the Properties of a Peak To view or modify properties for a peak in particular it is possible to do so in the Peak property table once the peak has been selected The peak properties are described below You can also modify the Peak List properties Peak list properties A Data Choose the way the peaks are characterized in the peak list See section Creating Captions on page 45 to learn h
28. in the pop up menu The User Database dialog box will be displayed Select the desired database in the User database drop down list 4 The pattern is given the first available pattern ID by default The user can enter another pattern ID in the Pattern ID field or use the arrow buttons search for another available pattern ID 5 Modify the pattern settings in the tabs on the left if necessary See their description in the following table 6 Click the Append ID button to add the new pattern to the selected user database 108 DOC M88 EXX200 V2 09 2011 EV User Manual Property Description Description tab Name Phase name Formula Compound formula Open to test the formula s validity Keywords Type 2 or more alphabetical characters Color Select the compound color in the drop down list or enter a new one The user can define the user database as a subset of the main databases Select the chosen database in Subset the drop down list Select the Mineral check box to define the user database as a subset of the Mineral database Mineral Bibliography tab Author Self explanatory Comment Self explanatory Experimental tab Wavelength Measurement wavelength I Icor Ratio between the intensities of the strongest line of the compound of interest and the strongest line of corundum both measured from a scan made of a 50 50 mixture Temperature Measurement temperature Room temperature if left blank Defa
29. is 1 Instr Width Instrumental FWHM FWHM for a material that exhibits no broadening beyond the instrument contribution used for the calculation of the crystallite size with the Scherrer formula The default value is O DOC M88 EXX200 V2 09 2011 User Manual 89 User Manual EVA Adding and Subtracting Scans To add scans 1 Multi select the scans of interest in the data tree 2 Click Add in the Tool list of the Data Command panel right click the multi selection and then click Tool in the context menu Click Add in the Tool submenu The resulting scan is displayed in the graphical view and added to the scan list in the data tree The resulting scan is given the name of the first selected scan The properties of the resulting scan can be accessed in the same way as the properties of the original scans To subtract two scans Using two scans as an example scan A and scan B If the user would like to subtract scan B from scan A the following procedure should be used 1 Select scan A first and then scan B using a multi selection tool in the data tree 2 Click Subtract in the Tool list of the Data Command panel right click the multi selection and then click Tool in the context menu Click Add in the Tool submenu To subtract scan A from scan B 1 Select scan B first and then scan A using a multi selection tool in the data tree 2 Click Subtract in the Tool list of the Data Command panel right cli
30. is possible to save the corresponding column configuration To do so 1 Display the Column Configuration dialog box as explained in the table above El Column Configuration WANS No Cell Data Add Current Configuration Delete Close 2 Click the Add Current Configuration button a New Arrangement will be added to the list El Column Configuration EAS No Cell Data Pattern References New Arranament Add Current Configuration Delete Close DOC M88 EXX200 V2 09 2011 15 User Manual EVA 3 Enter the name for the New Arrangement 1 Column Configuration me No Cell Data Pattern References My arrangement Add Current Configuration Delete Close 4 Click the Close button 5 The newly created column configuration is added to the arrangement list All Columns No Columns No Cell Data Pattern References My arrangement Configure Deleting a column configuration To delete a column configuration 1 Select the column configuration in the list of the Column Configuration dialog box 2 Click the Delete button 3 Click the Close button Adding the default column configurations Some default column configurations are proposed for each type of column view To add them to the arrangement list 1 Click the Add Defaults button if the default column configurations are already in the list the Add Defaults button is deactivated 2 Click the Close button 16 DOC M88
31. list The palette contains seventeen colors to choose from Twelve colors are defined by default View 1D The ghost curve shows the results that are not yet part of the document Select the desired ghost line color in the drop down list View 2D Choose a color palette for the 2D view in the drop down list Selecting the Inverse Colors check box will inverse the colors used for the 2D View display Selecting the Logarithmic Projection check box will apply a logarithmic projection to the color palette 52 DOC M88 EXX200 V2 09 2011 EVA Properties Tab Use this tab to set the default properties for all EVA items Mie 2 3 Scan List a Pattern List Peak List Area List Level List Element List Pattern Peak Area Level 1D View 2D View DB View Scan Column View Pattern Column View Y Select an item in the list Properties Data Legend Attributes Line style Display Marker color Marker image Marker size Background Nienlav section for a detailed description Click OK FILE Continuous Line C Transparent Diamond 3 Orininal Rackaround User Manual Set the corresponding properties in the property table on the right View the item properties The newly defined parameters will be applied when creating a new item No change will occur to existing items DOC M88 EXX200 V2 09 2011 53 User Manual EVA Resetting EVA Defaults It is possible to reset EVA defaul
32. pattern number is the scheme of the corresponding database For example it is VV XXXX for PDF 2 databases until release 2004 and SS VVV XXXX for PDF 2 starting with release 2005 and for all PDF 4 Click the Insert button to insert the corresponding pattern on the graphical view and in the data tree DOC M88 EXX200 V2 09 2011 EVA User Manual Performing a Background Subtraction When a scan is imported the original scan and background are displayed by default The background is displayed as a dashed line The initial background is calculated with the default parameters To subtract the background from a scan with the DIFFRAC or the enhanced method 1 Select the scan of interest either in the data tree or the in the 1D view 2 Click Background in the Data command panel right click the scan and then click Tool on the contextual menu 3 Click Background on the Tool submenu The Background dialog box will be displayed Background Quartz raw 1 x rrnnrprnrrsrrrrrrrarsrs a SHON TEETER ETE remr 1 000 Curvature 1 000 Threshold Original Background v Append Background as a Scan To display only the subtracted background select Background subtracted in the drop down list Select the Enhanced check box if the corresponding method is preferred This check box should be cleared to prepare search match data and selected it for other purposes Use the slider to adjust the curvature if there are background humps To mak
33. perform a search by number Data Commands Specific to Patterns A A Cerea O Data Commands Specific to Peak Lists A NN Data Commands Specific to Peaks A O Search Match peak list To perform a search match operation on the parent peak list Make DIF To make a DIF from the peak 140 DOC M88 EXX200 V2 09 2011 EVA User Manual Data Commands Specific to Views nr a DC 77 1D 2D Column Multiple views and Groups Select Data To select the corresponding data View is Printable Y Select the check box to include the selected the o view when printing To have a print preview of the selected view Select Group To select the views belonging to the group DOC M88 EXX200 V2 09 2011 141 User Manual EVA Search Match The Aim of EVA Search Match The purpose of EVA Search Match is to search the current scan of an unknown material and then identify reference patterns that are likely to explain the unknown scan A Search algorithm is applied comparing the reference patterns of a database to the scan The algorithm gives a rank to the Patterns and lists the best candidates The user must compare the pattern to the scan and accept or reject the found pattern This is called the match procedure Algorithms Pre treatment of the Scan The search is performed on the background subtracted scan The subtraction is carried out automatically at scan import This operation ensures that none of the lines howeve
34. scans at the same time open the Import a Scan File dialog box and proceed as described 1 Click the first scan to import 2 Press CTRL while clicking on the other scans separately 3 Click Open The imported scans are displayed in the graphical view and listed in the Data tree according to their type Once imported into the document the scans become individual data objects G NOTE n importing 28 scans measured with a wavelength different from that of the first scan in the scan list in which the import is carried out the newly imported scans are recalculated according to the wavelength of the first scan in the list Two transformations are carried out First in d and then in 28 for the wavelength of the first scan in the list The wavelength which is used to display all scans is indicated in the view s property Common wavelength Saving EVA Documents To save the EVA document On the File menu click Save As Ld click the Save button on the toolbar Save button Specify a name for the active EVA document in the File Name field The file name proposed by default is that of the first imported scan Click Save Opening EVA Documents The best way to open an EVA document is to use the Open dialog box as follows 5 1 On the File menu click Open click the Open button on the toolbar Click the desired file Click Open Open button 34 DOC M88 EXX200 V2 09 2011 EVA User Manual Zooming in the EVA Document Mov
35. the User database location 48 User pattern adding a to a user database 108 deleting a 110 updating a 110 Vertical grid 20 View menu 6 printable 21 22 128 properties 20 View 2D Settings 52 View command panel View menu 6 View property panel View menu 6 View toolbar 12 View tree panel View menu 6 Views window 9 VIP view 40 Waterfall display 20 Watermark 134 Wavelength 20 57 computing the Wavelength treatment 104 X Offset Computing X Offset 85 XRF 112 X scale 20 36 Y scale 20 Y scale projection 20 Lin Sqrt Log 36 Zoom Add to Bottom 20 35 Zoom Add to Top 20 35 Zoom always fit bottom 20 35 Zoom always fit top 20 35 Zoom base always zero 20 Zoom reset 35 Zooming in the EVA Document 35 DOC M88 EXX200 V2 09 2011
36. will not be restricted to a license It is sufficient to install the latest DIFFRAC EVA version to use the latest PDF The features which may be disabled are clearly indicated in this manual and summed up in the appendix 2 DOC M88 EXX200 V2 09 2011 EVA User Manual Introducing EVA The program EVA is a versatile tool to analyze diffractograms An X Ray diffractogram is saved as a raw file file with the extension BRML or RAW EVA creates an internal copy of the raw file This copy as well as the user interface settings can be saved in an EVA document file with the extension EVA Thus the original data background subtraction smoothing angular shift can be adjusted without modifying the original raw file itself EVA uses five different kinds of data objects called EVA objects Scans Patterns Peaks Areas and Levels Scans A scan is a diffractogram resulting from the collection of scattered X ray radiation when analyzing a sample with a powder X ray diffractometer The data are stored in a file with the extension BRML or RAW EVA works with a copy of these data The original file is never changed so the user can always come back to the initial point RAW and EVA files are recognizable by this icon nt l Fig 1 EVA displays a scan as a continuous line by default Patterns A pattern is the set of peaks of a given phase It can be considered as the signature of this crystalline phase It is som
37. 011 EVA Property Description Cell System Crystal system Space Group The three dimensional space group symbol Hermann Mauguin notation and in parentheses the number of the space group from 1 to 230 as given in the International Tables for X ray Crystallography a band c Unit cell parameters in angstroms alpha beta and gamma Interaxial angles in degrees Number of molecules per unit cell Volume Cell volume in Density Cell tuned Figure of Merit F N Figure of Merit of the pattern Children Columns Data Choose the way the sticks are characterized in the stick list See section Creating Captions on page 45 to customize the data Description Choose a description for the sticks in the list See section Creating Captions on page 45 to customize the description Type of Bravais lattice Indicates if the cell has been tuned or not Sticks Properties Caption Choose the information to display for the stick See section Creating Captions on page 45 to customize the caption Caption display Display preview Angle Stick position in 20 d Value d value of the selected stick Intensity Intensity of the stick Counts Rel intensity Relative intensity h k hkl indices corresponding to the stick Click to view the indices separately Remark Self explanatory DOC M88 EXX200 V2 09 2011 User Manual 99 User Manual EVA Different Ways to Perform an Operation on a Pattern
38. 011 23 User Manual EVA DB view Property Attributes Sern Original Clear the Original PDF card check box to display the user modified card Printable Select the Printable check box to select the view to be printed Paper Orientation Paper orientation either portrait or landscape Paper Full Width Select the Paper Full Width check box to force the use of the paper full width when printing Font Header To customize the font header displayed in the Font dialog box click the Browse button or use the fields described below Font Row The font header in the Font dialog box can be displayed by clicking the Browse button or using the fields described above View View description Can be edited Chart view Property Attributes oo Select the type of chart either pie chart bar chart or stack chart Use as Legend Select the data used as Legend the horizontal axis for a bar chart the sector legend for a pie chart Use as Value Select the data used as Value the y axis or the sector size for a pie chart Printable Select the Printable check box to print the selected view Paper Orientation Paper orientation portrait landscape or default If the default option is selected the paper orientation chosen in the print preview will be applied to the view FO N View description Can be edited 24 DOC M88 EXX200 V2 09 2011 EVA User Manual Grouping Views It is possible to group several views in a single tab The views can be gr
39. 2011 43 User Manual EVA Minimizing a Tool Dialog Box It is possible to minimize a tool in order to save space To do so e Double click the title bar of the dialog box to be minimized Strip ka2 Quartz raw 1 x 1 Max Default 0 513 Int ratio e me 0 Min Strip ka2 Quartz raw 1 X Fig 26 Minimizing a tool dialog box To restore it double click the title bar 44 DOC M88 EXX200 V2 09 2011 EVA User Manual Creating Captions It is possible to customize the information used to characterize some data For example the caption used by default for a peak is the net intensity of the peak The parameter INT is selected for the property Caption in the Peak Property table as shown in the example below EA or 85 3 For each type of data some parameters are defined by default However it is possible to set a user defined caption to characterize the data The parameters proposed for each type of data can be used For this click the button in the right of the field A list with all the parameters available for the data will be displayed Select a parameter in the list to add it to the caption Individual text can be combined with the predefined parameters Example 1 To define a peak with its peak number and its net intensity separated by a semi colon and using additional text one possibility is Peak NDX net int INT where NDX gives the index and INT the net intensity S
40. 7 20 2 40 50 60 70 80 90 2Theta Coupled TwoTheta Theta WL 1 54060 250000 E HA A y A e 0000 i Jl W amma Fae 2 40 50 80 70 80 2Theta Coupled TwoTheta Theta WL 1 54060 Fig 20 General view before and after extending the X scale on the left DOC M88 EXX200 V2 09 2011 37 User Manual EVA Deleting an Object To delete an object in EVA a scan a pattern a peak or a view etc Once the object has been selected either in the Data View tree or on the graphical view one method among those described below should be chosen Click Delete in the Data command panel ali i Quartz raw 1 lt Delete Select Parent Right click to display the object related menu Data Description and then click Delete E Quartz 1 Scan List 3 1 Scan OX Delete Select Parent Create Performing an Action on Several Objects at Once It is possible to perform an action on several objects at once For example Kaz Stripping can be computed on several scans at once If the action on multiple objects does not make sense it cannot be accessed For example a Search Match operation cannot be performed on several scans at once Such a command is deactivated if more than one scan is selected To perform an action on several objects at once use the Windows multi selection to select the objects of interest in the Data or View tree Then proceed as for a unique object for the desired action Displaying the Legend A leg
41. 8 EXX200 V2 09 2011 153 User Manual Index 1D View 9 2D view 13 Aberrant detection of aberrant points 87 About Eva command Help menu 7 Adding Peaks Manually 123 Adjusting the Y Scale 67 Area 88 147 Area computation results 88 147 definition 4 symbols used to represent computation results 88 Background computing the background 79 curvature 144 DIFFRAC method 144 Background substraction 79 142 enhanced method 145 Background subtraction 144 Captions 45 Chart view 13 creating a 19 Chemical analysis 112 Chemical balance 112 150 Close File menu 6 Colors tab Settings 52 Column view creating a 14 Command panel data 26 data property 26 data tree 26 view 26 view property 26 view tree 26 Commands data 138 139 140 view 141 Compiling the reference database 135 Complex patterns definition of 142 Computing the Crystallinity 95 Counts Y scale 36 Cps Y unit 36 Creating an Eva document 33 captions 45 Criterion definition of 60 Crystallinity 95 Crystallite size setting k 89 154 EVA Crystallography Open Database 48 d multiplied by Pattern 102 Data command panel View menu 6 Data property panel View menu 6 Data tree panel View menu 6 Databases tab Settings 47 Decimal Places tab Settings 46 Defining a Chemical Filter from the Results 119 Deleting an object 38 Deuterium 62 DIF pattern created from a list of peaks 4 creating a 80 definition 3 DIFFRAC Suite database 49 Displacemen
42. A Search Match Criterion approach is based on these facts Therefore e The Criterion 3 Favor Complex Patterns deliberately increases the chances of complex patterns to rank best e The Criterion 1 Favor Simple Patterns fully reverses this strategy by increasing the chances of simple patterns to rank best e The Criterion 2 Neutral is an attempt to give equal chances to all kinds of candidates It is selected by default and most search match problems can be solved by using only this criterion There is no minimum of line to match criterion Such a criterion does not reflect the unequal nature between a high symmetry simple pattern and a low symmetry complex pattern and disqualifies those patterns having fewer lines than the minimum DOC M88 EXX200 V2 09 2011 143 User Manual EVA Background Subtraction Traditional DIFFRAC Method To understand how the traditional DIFFRAC method works imagine an inflated elastic membrane in one dimension Every time the membrane hits the scan curve in one point contact point the arc is divided in two arcs that subsequently grow separate The arcs are parabolic in the DIFFRAC algorithm The shape of the parabola predicts the maximum concavity of the background curve Once found the contact points are corrected by adding n times the statistical error of the corresponding intensity where n is the Threshold default 1 the minimum intensity plus one time the statistical error i
43. C SUITE It is referred to as a plug in because it is a part of the common framework of DIFFRAC SUITE Each button in the framework s navigation bar corresponds to a plug in The Navigation bar can be displayed or be hidden by clicking Navigation bar on the View menu Here is an example 5c RAC User RepairUser e Edit View Help NEO CS GO MO O p x STARTIOBS TOOLS EVA CI ZTheta View Ed N pe Quartz raw 1 Overview Delete d Select Parent fi import XRF R 2e5 2565 1 505 tes 40 50 80 70 2Theta Coupled Theta TwoTheta scan WL 1 54060 DP x Description 1 Chemical Filter 1 Dat 1 Scan Quartz raw 21 2Theta View DIFFRAC EVA is usually installed as a single plug in In this case the navigation bar is switched off by default In this manual the term EVA and DIFFRAC EVA are synonymous DOC M88 EXX200 V2 09 2011 1 User Manual EVA About Licenses The right to use DIFFRAC EVA V2 is not limited to users who have either purchased this version or an update from an earlier version all users of DIFFRAC EVA can run it but some features are disabled if their license is not up to date Newer versions will run while the functionality will be restricted to the licensed version For example the new features of V2 will be disabled when run with a license valid only for V1 However this will not affect PDF updates In contrast to DIFFRAC EVA the capability of working with newer PDF versions
44. EXX200 V2 09 2011 EVA User Manual To copy the columns to the clipboard click the Clipboard Copy command The corresponding menu will be displayed Clipboard Copy Angle Column Visible Columns All Columns With Header The commands of the Clipboard Copy menu are described in the following table Column name Column Click to copy the selected column to the clipboard Visible Columns Click to copy all the visible columns to the clipboard all the rows are copied All Columns Click to copy all the columns to the clipboard all the rows are copied With Header Select the With Header option to copy the columns with their header The other commands available to customize the columns are described in the following table Sort Ascending Self explanatory Sort Descending Self explanatory Column Chooser To choose the columns displayed in the column view See below for details Best Fit Click to make the selected column fit the text Best Fit all columns Click to make all the columns fit the text Using the Column Chooser Click the Column Chooser command to display the Column Chooser box To remove a column from the table click the column header and drag it to the Column Chooser box to add a column to the table drag it from the Column Chooser box to the column header where it is to be inserted DZIheta View 3 El Pattern Cohen View Ej Show Color Index Name Scan Pattern 2 Compound Name Formula Ys
45. H 2 vi i 3 13 PLU2009 PDF 000 001 0628 Blank Deleted Y Aragonite Ca C 03 44 4 157 Listed 3 Candidates frl Clear List Name v Description g Insert Delete Subset Exdud 3 2 a Search by Name E a Doc Patterms _ Search Match Delete Read Save Search Match Search by Name Filter Lists Fig 42 The patterns from the document are inserted into the filter list DOC M88 EXX200 V2 09 2011 15 User Manual EVA Search by Name click the Search by Name button to select all the patterns from the current Search by Name results coos Chemical le Chemical Fiter 1 Database ale Database Fiter Y Database PLU2009 291440 After Filters 213504 1 i 31 PLU2009 i 0 00 1 06 lant Delete alcite ac tu 2 13 PLU2009 PDF 00 002 0623 Indexed Deleted v Calcite CaC 03 C 3 5 PLU2009 PDF00 002 0629 Indexed Deleted v Cakte CaC 03 E 4 i PLU2009 PDF 00 002 0714 Low precision Primary Y Caldte manganoan Ca Mn CO3 ON 5 3 PLU2009 PDF 00 003 0569 Low precision Deleted v Calite CaC 03 a 6 14 PLU2009 PDF 00003 0593 Lowpredsion Deleted V Calcte CaC 03 a 7 14 PLU2009 PDF 00003 0596 Low precision Deleted V Cakite Caco3 a 8 4 PLU2009 PDF 00 003 0612 Low precision Deleted v Calte caco3 a 9 2
46. Low precision Primary Zinc bis hydroxyanthrapyrimidine dihydrate C30 H14N4 04 Zn 2H20 6 80 3 0 20 60 PLU2009 PDF 00 005 0490 Star Deleted 3 6 Quartz low Si 02 7 799 4 18 98 PLU2009 PDF O01 075 8322 Star Primary 3 01 v Quartz i 02 8 04 O 1 171 PLU2009 PDF 000 036 1886 Low precision Primary C I Pigment Blue 64 C28 H12 Cl2N2 04 9 35 4 0 1 357 PLU2009 PDF 00 053 1976 Low precision Primary 1H 1H Pentadecafivoro n octyl 3 5 dihydroxybenzo C15H7F15 04 10 346 12 7 98 PLU2009 PDF 00 054 1590 Star Primary Dichloroglyoxime C2H2 C12N2 02 11 274 8 8 36 PLU2009 PDF 00 053 0447 Low precision Primary Boron Carbon Nitride 80 47 CO 23 NO 30 12 233 4 14 32 PLU2009 PDF 00 001 0649 Blank Deleted Y Quartz Si 02 13 219 0 1 380 PLU2009 PDF 00 045 1514 Low precision Primary Lanthanum hipurate octahydrate C27H24LaN3 09 8H20 14 13 5 9 14 16 PLU2009 PDF 01 071 0910 Indexed Primary 2 34 Beryllium Fluoride Be F2 15 95 9 5 88 PLU2009 PDF 000 026 1076 Calculated Primary Carbon C 16 94 3 14 6 PLU2009 PDF 00 002 0471 Blank Deleted Y Quartz Si 02 17 Si 0 1 63 PLU2009 PDF 00 053 1987 Lowpredsion Primary Ciuprevirum hydrate C40 H50 N6 08 S x H20 18 91 12 6 16 PLU2009 PDF 00 041 1625 Star Primary 2 2 1 4Phenylene bis diazene carbonitrie tetra C18H16N6 54 19 8 5 7 6 44 PLU2009 PDF 00 026 1080 Calculated Primary Carbon Cc 20 84 0 1 357 PLU2009 PDF 00 051 2251 Lowprecsion Primary B Vincristine sulfate C46 H58 N40145 21 8 0 11 5 88 PLU2009 PDF 00 026 1077 Calc
47. Mustration Click the Import scan button on the toolbar a Click Import a Scan File in the Data command Data Command panel aii Import a Scan File Fie Edit View Panels User Log Out Y New iD import scan ES Open Ctri O Click Import scan on the File menu Right click a Document or a Scan list in the data Rs tree to display the related menu Then in this Quartz menu click Import a Scan File oier Cute Crear Select Parent Select Children Importa Scan Fie _ Create d Tool gt Views 2 Locate the data BRML or RAW file to be imported in the directory containing the raw data files 3 Click Open The selected scan is displayed in the graphical view and listed in the Data tree If the raw data file is a multi range each range corresponds to 1 scan All of the scans are displayed in the graphical view as well as in the Data tree Import a Scan File in its Own Scan List Lookin Tutorial Y OF PE Aa RAW ETSO RAW Tb3 RAW O Y Alrefht RAW ET80 RAW Vm1 RAW Recen Raw fg raw Wp RAW Znox i RAW Znox2 RAW Fig 19 Import Scan files dialog box DOC M88 EXX200 V2 09 2011 33 User Manual EVA Importing Scans from the DIFFRAC SUITE Database Scans can be imported from the DIFFRAC SUITE database To do so select the Import Scans from Database in the Database tab of the EVA Plugin Settings dialog box before importing the scans Importing Several Scans at the Same Time To import several
48. ORE EEREE EEE EEEE EEE EEESEEEEEES ERSTE EEEEEEEEEESESEEEESEEEEEEEEEEEEESESESESESESEESESEEEEEEEEEEEEEEEEESESEESESE EEE EEO EEEEE SEE EE ES Peak 1 net int 85 3 Peak 1 net int 85 3 Example 2 To define the legend of a scan in the graphical view with the file name and the sample name between brackets enter FILE NAME where FILE gives the file name and NAME the sample name The resulting legend is y m1 RAW Calcite Aragonite Brucite DOC M88 EXX200 V2 09 2011 45 User Manual EVA EVA Settings 4A The Settings dialog box permits customizing the EVA working environment Access the Settings button settings using the Menu Panels Settings or the shortcut button Decimal Places Tab Use this tab to specify the number of decimals used for different values in EVA Decimal Places Measure Columns Miscellaneous Drive 3 2 theta amp theta 32 Displacement 3 te Intensity 3 Chi amp Phi OK d mul by 4 lt Area 4 X Y amp Z if Wavelength Sis d 5 Aux 1 2 3 i Time Per Step 1 1 d 3 Temperature OK Humidity i t Value is for significant figures digits Other values means fixed decimal places Drive in the Measure box gives the decimal places for the Start and End points of measurement of the scans listed in the Meas Conditions of the scan property table 46 DOC M88 EXX200 V2 09 2011 EVA User Manual Database Tab The Database tab permits defining settings for the
49. Parent To select the parent data Select Children To select the children data Ceea O Object Column View To create a column view listing all the objects descending from the selected data and the corresponding information 1D or 2D View ma 5 To create a 1D or 2D View available commands depending on the data selected Object Chart View To create a chart view showing the objects descending from the selected node and corresponding information Data Commands Specific to Documents commana reon pescripton Import a scan file a o To import a scan file Data Commands Specific to Settings T ta Tool MA O Create Level None To create levels 138 DOC M88 EXX200 V2 09 2011 EVA User Manual Data Commands Specific to Scan Lists command ien Description ICI S oy Chemical Filter data me To create a new chemical filter Database Filter data To create a new database filter Data Commands Specific to Scans command ien oeseri C A O Semi Quantitative ER To perform a semi quantitative analysis Analysis CI A Search Match scan To perform a Search match operation or a search by name OS A Import XRF Results To import XRF results Export Import a DIF a To export import a DIF saved as a file File DOC M88 EXX200 V2 09 2011 139 User Manual EVA Data Commands Specific to Pattern Lists E AN Search Match scan To perform a search match operation on the parent scan Search by Number To
50. Ratio is read from the scan data and should be correct if it is O the scan was measured with monochromatic radiation and does not require this treatment dial ada 3 Use the slider to adjust the ratio If the amplitude of the slider is too small use the Expand Interval button if the precision of the slider is too low use the Reduce Expand and Interval button Click the Default button to return to the default parameters Reduce Interval l putihe 4 Once the result is satisfactory e Click Append to append the Kaz subtracted scan to the document The scan is added to the scan list and its properties can be edited in the property table e Click Replace to replace the original scan with the Kaz subtracted scan DOC M88 EXX200 V2 09 2011 81 User Manual EVA Fourier Smoothing and Expansion Smoothing with Fourier gives results similar to polynomial smoothing The combination of smoothing and interpolation with a Fourier transformation is quite beneficial for a better looking continuous curve when plotting the data and for data improvement The Fourier control panel displays a curve to adjust the Fourier filter This curve is called the power spectrum where X is the bandwidth in degree maximum setting 1 Step_size Y is the power density per bin relative to the maximum in dB The cutoff threshold for frequencies to attenuate can be adjusted The other adjustment is for the expansion x1 for no expansion or x2 x4
51. VV V volume number NNNN pattern number Y Scale Scaling factor used for this pattern in height of strongest line divided by the highest point of the parent scan multiplied by 100 d x by Factor used to multiply the d values to simulate isotropic dilatation or compression of the unit cell e g solid solution effects scan WL Wavelength for the pattern is the same as for its parent scan by default Clear the check box to enter another wavelength for the pattern Wavelength Wavelength value used for the display Choose a value in the predefined list if the Scan WL check box is cleared Enter a blank value to return to the default value l Ic DB l c PDF is the ratio J I between the intensities of the strongest line of the compound of interest and the strongest line of corundum both measured from a scan made of a 50 50 mixture as stored in the PDF database I Ic User l Ic User same as above but the value is determined by the user S Q Semi quantitative S Q weight percentage of the phase corresponding to the selected pattern This value is computed from the I Icor value as stored in the PDF database or specified by the user When both ratios l lc PDF and l lc User exist the latter is used for computing the S Q value Added Reference Select the corresponding check box to enter a value for the added reference in the pattern column view when a semi quantitative phase analysis is carried out 98 DOC M88 EXX200 V2 09 2
52. a Choose the way the elements are characterized in the Element List See section Creating Captions on page 45 to learn how to customize the data Description Choose a description for the peaks in the list See section Creating Captions on page 45 to learn how to customize the caption 1 NOTE If the oxygen imbalance is significantly different from O then the use of the Oxide option is not recommended The Oxide option will only give acceptable results when either e the compounds are the most common form of oxides found in geology e or the compounds can be decomposed into such common oxides for example CaCO CaO CO CuSO CuO SO It is the responsibility of the user to check that the oxide forms correspond to what is expected 118 DOC M88 EXX200 V2 09 2011 EVA User Manual Additional Options A Two options are available in the Settings dialog box of the XRF tab as described below Access to the Settings dialog box Z threshold for XRF analysis The light low Z elements cannot be measured in XRF When setting the filter for the Search Match these light elements should not be discarded Type the lowest Z that is to be used for the chemical filter 6 by default in the text field The presence or absence of an element in the chemical analysis result will not be taken into account if it is below this Z value XRF Concentration ppm This is the lowest XRF concentration in which an element is cons
53. abase ale Database Filter 1 Y Database PLU2009 291440 After Filters 213504 _ Chemical Filter Database Filter Candidate List Selected Candidates Index Source ID _ Quality Status I Icor Mineral Name Formula vil 1 106 PLU2009 PDF 04 012 0490 Indexed Primary QuartzLow Si 02 Whole Range ji _ Subrange Y Auto Match Search Match Search by Name Filter Lists Fig 38 Result pattern of the automatic Search Match 70 DOC M88 EXX200 V2 09 2011 EVA User Manual Performing a Search by Name To perform a scan search by name 1 Select a scan either in the data tree or in the 1D view to be able to access the scan tools 2 Click Search Match scan in the Data command panel right click the current scan click Tool on the context menu and then Search Match scan in the related submenu The Search Match scan dialog box will be displayed as follows Search Match scan Quartz raw 1 x Rebuild Chemical ale Chemical Filter 1 v Database ale Database Filter 1 v Database Rebuild needed Chemical Filter Database Filter Candidate List Selected Candidates Index FOM Mtc nM _ Source ID Quality St Subrange Auto Match Search Match Search by Name Filter Lists Fig 39 Search Match scan dialog box 3 Click the Search by Name tab to access the Search by Name Search Match scan Quartz raw 1 x Chemical ale Chemical Filter 1 y Database ale Databa
54. ak ioe Tic User so Added Reference v NA v 1 POF 01071 3699 mLRAW 1 POF 01071 3699 Calote syn Ca CO3 81 53 320 60 41 4 EBD 2 POF 00 044 1482 mLRAW 1 POF 00044 1482 Bructe syn MO OM J2 Y 9 85 2800 8 42 7 BM 3 POF 00 001 0628 mLRAW 1 POF 00001 0628 Aragorite Caco y 1302 1 31 17 n G st loon Parent Fig 7 Removing the I Ic User column from the Pattern Column View using the Column Chooser DOC M88 EXX200 V2 09 2011 17 User Manual EVA Da Ztheta View Ed aa heey Oban Mie E _ Show Color Index Name _ Pattern Compound Name v RO es fb F 01 071 3699 PDF 01 071 3699 Cakite syn Y E Llime y 2 PDF 00 044 1482 PDF 00 044 1482 Brudite syn Y MEM y 3 PDF 00 001 0628 PDF 00 001 0628 Aragonite Column Chooser Fig 8 Adding the Scan column to the Pattern Column View using the Column Chooser i NOTE Selected rows can be copied to the clipboard right click the corresponding empty column on the left to display the Copy Clipboard contextual menu Then proceed as described for columns in the table above A manual multi selection can be used for rows but not for columns 18 DOC M88 EXX200 V2 09 2011 EVA Creating a DB View A DB view can be created for a pattern To create a column view 1 Select the pattern of interest either in the data tree or on the graphical view 2 Click DB View in the Create list of the Data Command panel User Manual right click and then cl
55. alues hlk values Click the plus sign to edit values separately Peak properties 122 DOC M88 EXX200 V2 09 2011 EVA User Manual Adding Peaks Manually In some cases the user may choose to input a few peaks directly instead of or in addition to performing an automatic peak search To do so 1 Right click the chosen scan at the position peak input the context menu will be displayed 2 Click Create Peak at 2Th 3 The peak will be displayed in the graphical view and added to the peak list in the data tree The peak stays at the same X position but its ordinate is adjusted to the actual intensity of the scan at this abscise Performing a Search Match Operation on a Peak List To perform a Search Match operation on a peak list 1 Select the peak list in the data tree 2 Click Search Match peak list in the Data command panel right click click Tool on the menu which appears and then Search Match peak list in the related submenu The Search Match peak list dialog box is displayed as follows Search Match peak list Peak List 6 x Rebuild Chemical ale Chemical Filter 1 v Database ale Database Filter 1 Y Database PLU2009 291440 Chemical Filter Database Filter Candidate List Selected Candidates Index Source ID Quality Status I lcor Mineral Name Group Duplicates 4 4 a Match Search Match Searchby Name Filter Lists Fig 53 Candidate List tab When searching on peak
56. an be carried out e Append the modified pattern to the document click Append e Replace the original pattern with the modified pattern click Replace To make the graphical adjustment easier Remove the Ka lines which may facilitate the adjustment It ensures that the Kaz lines will not be accidentally used see section Computing Kaz stripping on page 81 The Show drop down list allows display of the ghosts of a subset of lines instead of all lines The subset is made of lines corresponding to either h00 or OKO or OOI or hkO or hOl or Okl Miller indices When adjusting a parameter it is possible to display only a subset of lines influenced by this parameter e g h00 for a This can minimize a trial and error process i NOTE If a pattern line is not indexed e g pattern 00 010 0100 then the line will not be modified by the tune cell Non indexed lines indicate that the quality of the pattern is doubtful DOC M88 EXX200 V2 09 2011 103 User Manual EVA Displaying the Current Pattern with Another Wavelength The patterns are usually displayed for the Ka radiation To display the pattern that would be obtained with another wavelength 1 Clear the Scan WL check box in the Pattern Property table 2 Choose a wavelength in the predefined list or enter the chosen value in the Wavelength field below Enter a blank value to return to the default value Generally this option is used to display patterns that would
57. an be created from all possible data list nodes Scan list Pattern list Element list The Legend the horizontal axis for a bar or stack chart and the Value the y axis or the sector size for a pie chart are selected in the Chart View Property table DOC M88 EXX200 V2 09 2011 13 User Manual EVA Creating a View Creating a Graphical View A 1D view is automatically created when importing a scan The user can create a 1D view for a scan a list of scans a pattern including DIF or a list of patterns For this 1 Select the object or object list of interest either in the data tree or on the graphical view 2 Click 1D View in the Create list of the Data Command panel right click and then click Create Click 1D View on the submenu For a list of scans a 2D view can be created Proceed the same way but select 2D View instead of 1D View Creating a Column View A column view can be created for a list of objects It is possible to create various types of Column List views from a Scan List or a Document data node Lists will mix data from multiple child nodes of the same type For example an Area Column List view can be created from a Scan List data node It will display all the areas existing in all its scans below in Its table To create a column view 1 Select the object list of interest in the data tree 2 Click Column View or Object Column View depending on the data selected in the Create list of the Data Command pa
58. ating a User Database It is possible to create and maintain a separate database containing the user s own patterns This database is called a user database During a search match process in EVA the user can add the user database to the database on which the search match is performed A user database can be created from a tuned PDF pattern or a DIF O NOTE The tool is not allowed for original ICDD patterns If attempted an error message will be displayed Use the Tune cell tool and replace this pattern by one using computed d hkl values To create a user database 1 Select a pattern or DIF in the data tree 2 Click User Database in the data command panel right click the pattern or DIF of interest and click User Database in the pop up menu The User Database dialog box will be displayed User Database PDF 01 071 3699 Tune Cell ES E z User Database Description Bibliography Experimental Cell Peaks E A EE ERARE i DATABASE 1 iv E Name Calcte syn AAA My database Formula Ca C0O3 v Open to test the formulas validity Pattern ID Keywords USR 000 0002 C 2 or more PRON CTI ile pattern mandar iv avaible Color v Choose one of the colors or type a new one Subset Inorganic v v Mineral Fig 50 User Database dialog box 3 Click the button next to the User database field The User Database Creation dialog box will be displayed User Database Creation DATABASE 1 My database ex ABC 34 ex 25 meanin
59. base 50 DOC M88 EXX200 V2 09 2011 EVA User Manual XRF Tab XRF Spectra Plus Database file SPECplus Databases Measure mdb Current Temp_c dat folder _ User selected file Z threshold for XRF analysis 6 gt The Filter button will handle elements from this value and up to Z 95 XRF concentration ppm 100 gt Lowest XRF concentration to consider an element as present This tab contains the settings to define when importing the result of a chemical analysis for comparison with the semi quantitative analysis made from the diffraction measurement SQD See section Chemical balance comparison with a chemical analysis on page 112 for a complete description of this tab DOC M88 EXX200 V2 09 2011 51 User Manual EVA Colors Tab Colors Data View 1D 1 MN Black Y 9 Cyan y Tool ghost color ES Salmon v 2 E Red v 10 C Yellow Y 3 MN Blue Y 11 ES LightSteelBlue v 4 E Lime v 12 C LightPink y View 2D 5 E Magenta v 13 C Transparent Palette Fie Name Diffraction Space Viewer M 6 E DarkRed v 14 C Transparent 7 Inverse Colors Logarithmic Projection 7 E DarkOrange A 15 C Transparent A NM A 8 Green vi 16 Transparent zli 10 0 2 0 4 0 8 0 8 1 Use this tab to set the default colors for all the EVA items The newly defined colors will be applied when creating a new item No change will occur to existing items Data To assign a color to an index choose a color in the corresponding drop down
60. be obtained with The Ka Ka gravity center for example for broad lines The Ko radiation to check whether a peak is the Kaz peak of the phase or if it belongs to another phase The KB radiation to check how well KB is attenuated if a KB filter is used at least for the strongest line The WLa radiation which is the most frequently encountered spurious X ray line in sealed X ray tubes These lines are a result of spectral impurities caused by the X ray tube filament NOTE This option is to be used when the X Unit is 2 Theta 104 DOC M88 EXX200 V2 09 2011 EVA User Manual Creating Sticks from a Pattern To convert a pattern into a list of Sticks 1 Select the pattern of interest 2 Click Make Sticks in the Data command panel right click to display the pattern related menu and click the Make Sticks command The stick list is added to the Data tree Creating Peaks from a Pattern You can convert a pattern into a list of Peaks 1 Select the pattern of interest 2 Click Make Peaks in the Data command panel right click to display the pattern related menu and click the Make Peaks command The peaks are displayed in the graphical view and the corresponding peak list is added to the Data tree Creating a DIF from a Pattern To create a DIF pattern from a pattern 1 Select the desired pattern 2 Click Make DIF in the Data command panel right click the selection to display the peak list related menu Click Too
61. can The output gross height Gross Int is the intensity of the summit of the fitting parabola in cps Net Height is the gross height minus the background intensity which is determined by a linear background between the left and right extremities highest BN Mar tds fitting fitting pd interval interval Bfor fe Rep background computation 3E Left th it Int it t th 20 Right Left Angle Fig 58 Determination of the background and maximum DOC M88 EXX200 V2 09 2011 147 User Manual EVA Full Width at Half Maximum FWHM To compute the FWHM EVA uses a line equidistant from the background line and the fitted maximum peak maximum This line is parallel to the computed background The number of crossings between this line and the scan line is checked on both sides of the absolute maximum highest intensity FWHM is output when the following conditions are filled There are an odd number of crossings on the left and right hand sides of the observed maximum The mean value of crossing points on the left and right hand sides must be at least one step away from the absolute maximum Chord Middle Chord Mid This is the middle of the chord drawn between the mean values of the crossing points used to determine FWHM is another estimate for the peak location It is given in scan unit and d A if the scan is 20 Integral Breadth I Breadth Given in scan unit Integral breadth is by definition the net area in
62. ck the multi selection and then click Tool in the context menu Click Add in the Tool submenu Each resulting scan is displayed in the graphical view and added to the scan list in the data tree The resulting scan is given the name of the first selected scan The properties of the resulting scan can be accessed the same way as the properties of the original scans 90 DOC M88 EXX200 V2 09 2011 EVA User Manual Merging Scans Merging several scans to create a single one can be useful when performing a Search match on data that have been measured and stored in separated scans Scans are merged in Cps even if the current Y scale is in counts As a result the user can work with scans that have not been measured with the same measuring time per step The Merge function works as follows The difference between the end angle of the scan at the lower angles and the start angle of the scan at the higher angles must be less or equal to 1 1 step of the scan with the bigger step This condition is satisfied when the scans share one or more data points It is recommended that the scans share at least one data point The scan used as the reference is the first selected scan the other scan is called slave scan The measuring conditions of the reference scan are retained for the merged scan TO merge scans 1 Multi select the scans of interest in the data tree 2 Click Merge in the Tool list of the Data Command panel right click the mul
63. corresponding list and belongs to the currently selected database s Select the desired database by selecting the corresponding check box Select the desired Subset and or Exclude list s When rebuilding the search database the remaining patterns will be the result of the sum of all the subset lists checked minus the sum of all the exclude lists checked NOTE It is not recommended to select several PDF databases simultaneously since they share a lot of common candidates On the right patterns with defined parameters can be excluded from the search by clearing the corresponding check boxes Enter a value in the column Value for the criteria which require one for example Element in Formula or Density The column Candidates of the table indicates the number of candidates complying with each filter me oenn Colors Limit the possible color s of the compound searched for Sources Select the sources to use for the search Subfiles Limit the subfiles of the database to search in Element in formula Define a minimum and or maximum number of elements in the compound formula Density Define a minimum and or maximum density for the compound formula DOC M88 EXX200 V2 09 2011 63 User Manual EVA Quality Marks The quality marks in the PDF databases are described in the following table they have been assigned by the PDF editorial board Description Low precision Low precision pattern Indexed Good q
64. cpsxscan units divided by the net height in cps It is the breadth of a rectangle having the same net height and the same surface as the peak Gravity Center Gravity C This is a third estimate for the peak location It is the center of gravity of the net peak i e the mean of each X position in the interval weighted by the net intensity It is also given in d A if the scan is 20 Raw Area and Net Area Computed with the trapeze method and given in cpsxscan units cpsxdegrees for angular scans 148 DOC M88 EXX200 V2 09 2011 EVA User Manual EVA Stripping Method The EVA stripping method assumes that the Ka and Kaz line profiles are identical in shape and that both profiles are tied by a fixed intensity ratio r If AA is the wavelength difference between Ka and Ka radiations the shift A20 between the Ka and Ka profiles at the current 20 angle can be computed with the Bragg s law assuming AA lt lt i A20 2 tan0 I m measured scan Ko line Koz line lt gt 2 A26 Fig 59 Superposition of the Ka and Kaz diffracted intensities As a result the Ka intensity can be computed from the measured intensity by subtracting the intensity of another point located at 20 A20 and multiplied by r The hypothesis is that the measurement is started in a background region in which the intensity is almost constant Even when this hypothesis is false the measurement was started on a peak the errors are limited t
65. creating a WIP VW 41 Deleting or editing a PIP or VIP ViewW cooccccooccccconoccconoccnonnonononnnncconanononanoncnannnonnnnnnannninas 42 PIPEVIP Ve woRrO pe rlEs curia oil 42 NMINIMIZING a 1001 Dialog BOX ancla AAA 44 Greatihid CaplolSasic adicta 45 EVA Stinson dias 46 Decimal Places Tab ida 46 Database lina a a a a a a a A a tda 47 Information about the databases cccccccsssceccceseecceesseeeceeeeecsegeeecseaseeessageeecsagseesssuseeessageees 48 DOC M88 EXX200 V2 09 2011 A User Manual EVA O 51 E A cece a E A sae eece tock satan sie sunk one acon O AES 52 PrOPeries an esco acude cadsne ers 53 Resetting EVA DetaullS clio 54 Working WIEN SCANS ca a as 55 ocan PrOD CS neiseina a a a R 55 LISCO SGAM OPS e os a ces N 58 Performing a Search 0N a Stasera a aaa a aa a a Aa TAAA 59 Performing a Search Match Operation occccccocccncocccncononnnncnnonononnonononnncnnonnnnnnnonanrrnnnnarnnnnnanennos 59 Performing an Automatic Search Match OperatiON ooccccccocccnconoccnnonncnnonnanonconanencononcnnconanenoss 69 Performing a Search Dy Name ida 71 Creating Database Filter Lists an da deis ii iia 14 Performing a Search by Number iii s n 78 Performing a Background Subtraction cui ios 79 Performing a Peak Sea o aa 80 COMPpuINO KOZ SPONG ie id a lia 81 Fourier smoothing and Expansion id A oi 82 Using FOUNGr SIMOOMMNG ni o e 83 SITIOOUMIIG SCANS oii A A A 84 Comecing the OSO aia id Ad 85 Correcting the Sample Disp
66. d menu and then click Tool Click Y Scale factor in the submenu the Y Scale factor dialog box will be displayed Y Scale factor Quartz raw 1 x 2 Max Default 1 Y Scale factor had e l fos Min Replace Append 3 Use the slider to adjust the Y Offset the ghost line shows the resulting line If the NA A amplitude of the slider is too small use the Expand Interval button If the precision of Expand and the slider is too low use the Reduce Interval button Click the Default button to Reduce Interval return to the default parameters buttons 4 Once the result is satisfactory e Append the modified scan to the document click Append e Replace the original scan with the modified scan click Replace It is possible to enter an offset value directly in the Y Offset field of the Scan Property table To add an offset value to the scan 1 Select the scan of interest either in the data tree or in the 1D view 2 Right click to display the related menu and then click Tool Click Y Offset in the submenu the Y Offset dialog box will be displayed Y Offset Quartz raw 1 x 1000 Max counts Default 0 Y Offset e r q 1000 Min counts rr R OEE EEE E TEER TEESE EERE EEE EERE RE EES Replace i Append 3 Use the slider to adjust the Y Offset the ghost line shows the resulting line If the ent VI amplitude of the slider is too small use the Expand Interval button If the precision of Expand and the slider is too low use the Red
67. d then displayed again whenever required To remove a panel Click its close button tad click the corresponding Show Hide panel button on the toolbar click the corresponding Show Hide panel command on the View menu To show a hidden panel click again the corresponding Show Hide panel button or command Managing the Dockable Windows Docking operations use drag and drop Dragging can be initiated in the caption area of a dock panel or in its corresponding tab The panels can be docked to the top left bottom or right edge of a form When a panel is dragged docking markers appear and indicate the sides of the targeted panel where it is allowed to be docked OHFRACEVA A aaas at aly Ele fot Yew Panels tiep Dcdd gt WEE E 1 ale 2 Theta Yale Counts Y scale projector Linear Zoom Always Fit Top No Zoom Add to Top fin 0 1 Fig 11 Docking a panel ys Ja B Fig 12 Docking markers DOC M88 EXX200 V2 09 2011 2 User Manual EVA If the panel is dropped on one of the outer markers a split container will be created on the corresponding side of the targeted panel If the panel is dropped on the middle marker a tab container will be created See the examples below Data Tree MM scan List 2 1 Scan Lal Quartz raw 1 QUARTZ I Fig 13 Creating a horizontal split container consisting of two dock panels Data Tree i x View Tree Fig 14 Creating a tab container
68. dexed Primary 3 02 2 107 2 3 18 108 PLU2009 PDF 01 070 7344 Star Primary 3 05 3 101 3 5 18 106 PLU2009 PDF 04 007 0522 Blank Primary 1 04 4 91 4 0 20 109 PLU2009 PDF 00 046 1045 Star Primary 3 41 5 91 3 0 2 7 PLU2009 PDF 00 048 1945 Low preasion Primary lt ee gt Group Duplicates gg 4 bo bm Matched 41930 213504 Candidates fil Whole Range Criterion 2 Neutral X Subrange Auto Match Search Match Search by Name Filter Lists Fig 29 Search Match scan dialog box filled with results 3 Select the scan range for the search to be performed e Click Whole Range to perform the search on the whole scan e Click Sub Range to perform the search on a defined scan range Enter either the desired start and end values of the scan range in the From and To fields or click the Get Range from Current View button to use the part of the scan currently displayed 4 Set the other Search Match parameters described in the following sections DOC M88 EXX200 V2 09 2011 59 User Manual EVA Search Match Parameters Selecting the Search Match Main Parameter Criterion Criterion P Neutral x 1 Favor Simple PatternList 2 Neutral 3 Favor Complex PatternList Fig 30 Criteria list The criterion 1 favors simple reference patterns Candidates which share only one or a few lines with the unknown scan may rank before patterns sharing many lines with the scan To analyze an unknown scan start with the criterion 2
69. e If it is the first time a new EVA document is saved the name proposed by default is the file name of the first imported scan Save As Save an open EVA document with a specified filename the default name is the current name CTRL P Display a print preview Edit Menu command shortcut Function Debts Delete the selectogitem View Menu ns Selecta skin forthe program Language __ Select the language for the program Pugs Select the desired plugin View es panel Navigation Bar Showihide the Navigation Bar 6 DOC M88 EXX200 V2 09 2011 EVA User Manual Help Menu ICCD RDB Databases Display information about the databases and licenses Settings Display the EVA Settings dialog box About Display the About EVA box version number operating system DOC M88 EXX200 V2 09 2011 lt User Manual A Toolbar Create a new EVA document File New CTRL N Import a raw file File Import Scan Open an existing EVA File Open CTRL O document in a new window Save the active EVA File Save document to its current name and directory Replace the main window File Print Preview with a print preview window Working pane displayed in gt D P O o O s o O 3 P 0 D A 0 lt O O D 0 0 r O Q O O 5 lt c 0 D o Fe O o 0 printed format Reverse the last command or Edit Undo CTRL Z the last entry typed undo Reverse
70. e a scan from the background line click the Append Background as a Scan button The new scan will be added to the scan list in the data tree The DIFFRAC and Enhanced methods are described in the Appendix on page 145 DOC M88 EXX200 V2 09 2011 79 User Manual EVA Performing a Peak Search To perform a peak search on a scan 1 Select the scan of interest either in the data tree or in the 1D view 2 Click Peak Search in the Tool list of the Data Command panel right click the scan and then click Tool in the context menu Click Scan Peak Search in the Tool submenu The Peak Search dialog box will be displayed Peak Search Quartz raw 1 z 3 Max Default i 0 05 Min RS 1 Threshold 27 Peaks found Remove ka2 contribution Make DIF Append To List 3 Move the slider to see ghost peaks If the amplitude of the slider is too small use the E Expand Interval button if the precision of the slider is too low use the Reduce Expand and Interval button Click the Default button to return to the default parameters Reduce Interval buttons 4 Remove the Ka contribution by selecting the Remove ka2 contribution check box It is not necessary to use the Ka stripping which creates numerous artifacts Please note that the peak intensities are the intensities resulting only from the Ka contributions 5 When the peak search is finished continue with either of the following steps If manual editing is not required
71. e automatic level are removed from the display and a circle is added around the arrow of the mouse pointer 2 Move the cursor to one end of the targeted level range press and hold the left mouse button while dragging the mouse until the cursor reaches the opposite end then release the button The levels will be displayed as ghost lines 3 If the level positions are suitable click the Append Levels button The newly created level is displayed on the graphical view and added to the data tree Manual levels e You can create levels directly in the graphical view 1 Right click where you want to create the level in the graphical view to display the context menu 2 Click Create Level at the level is displayed in the graphical view and added to the level list in the data tree i NOTE A level can be modified at any time To do so select the level either in the data tree or in the graphical view Modify the level position in the Level Property table 126 DOC M88 EXX200 V2 09 2011 EVA User Manual Levels Properties Level list properties Property Enter the name for the level list Data Choose the organization of levels characterized in the level list See section Creating Captions on page 45 to learn how to customize the data Description Choose a description for the levels in the list See section Creating Captions on page 45 to learn how to customize the description Level properties Property Leg
72. e new FOMs are more informative than the traditional FOMs However the searches deliver exactly the same results as in the previous algorithm The difference is that the FOMs have changed Please note that a FOM slightly over 100 can occur especially for a scan of a pure phase User Selected Criterion Phases which are contained in geological samples can have 100 diffraction lines or more Other phases have only a few lines in the same 20 range It is not possible to develop a search algorithm which treats all phases as equal regardless of their complexity Complex patterns are likely to be unique Therefore their identification is less ambiguous Simple patterns are likely to be more difficult to identify The reasons are as follows e Phases giving simple patterns frequently have isostructural phases or phases giving highly similar patterns without being isostructural which are called lsotypes e Simple patterns might be randomly included in complex patterns Thus there is a clear danger in starting an identification process with Criterion 1 Favor Simple Patterns as it may cause to find 142 DOC M88 EXX200 V2 09 2011 EVA User Manual phases which are not present but which powder patterns are included in the unknown scan Additionally starting identification with a wrong interpretation or result decreases dramatically the chance of finding other relevant answers because the user focuses normally on unexplained lines The EV
73. e removed automatically Syntax for the compound names All strings not included in brackets are treated as compound names Upper case and lower letters are not differentiated There exist wildcards an asterisk represents any string a question mark represents for one character Numbers are filtered out For example to find Kaolinite 1A search for the string kaolinite Syntax for author names Strings in brackets are treated as author names The wildcards asterisk and question mark are not allowed in author names Upper and lower case letters are not differentiated Syntax for formulas Strings in curly brackets are treated as formulas The wildcards asterisk and question mark are forbidden in chemical formulas Authorized characters in chemical formulas e All the chemical element names an upper case letter must be used for the first character of the element name and a lower case letter for the second character e Square brackets and standard brackets can be used They are synonymous e Numbers with or without decimals as well as the variables x z and n These variables are replaced by numerical values for the search x and z by 0 01 and n by 5 if there is a centered dot by 10 else the centered dot separates molecules for example Al2 OH 6 H20 e The characters centered dot comma dash space and slash The centered dot separates 2 molecules It must be replaced by a common dot when ty
74. e the cursor to one end of the targeted zoom area press and hold the left mouse button while dragging the mouse until the cursor reaches the opposite end then release the button The zoom area can be adjusted and moved easily in the overview K i NOTE Move the cursor from the left to the right otherwise a zoom reset will occur To return to the complete view Click the Zoom reset button on the view toolbar or Esse right click anywhere on the graphical view and click the Zoom Reset command on the Zoom reset button contextual menu To undo or redo a zoom Click the Zoom Undo or Zoom Redo button on the view toolbar 1 E 0 right click anywhere on the graphical view and click the Zoom Undo or Zoom Redo Zoom Undo and Redo butione command on the contextual menu Setting automatically Y when zooming When zooming Y will be set automatically in order to fit the highest or lowest measured point available This mode can be selected as a default setting with the Zoom Always Fit Top or Zoom Always Fit Bottom check box in the View property table Y can also be set to the highest or lowest measured point available in addition to a given percentage The given percentage must be specified in the Zoom Add to Top in or Zoom Add to Bottom in text field in the View property table DOC M88 EXX200 V2 09 2011 35 User Manual EVA Changing Scales Scales can be changed in the 1D view property table or in the view toolbar
75. eak List 12 Quartz raw 1 INT 26 618 0 000 236540 0 000 n a Y Y MN Black 3 Peak 3 Peak List 12 Quartz raw 1 INT 36 538 0 000 16392 0 000 n a Y E Black 4 Peak 4 Peak List 12 Quartz raw 1 INT 39 716 0 000 741 000 0 000 n a v Y WB Black 5 Peak 5 Peak List 12 Quartz raw 1 INT 42 458 0 000 11928 0 000 n a Y t MN Black 6 Peak 6 PeakList 12 Quartz raw 1 INT 45 817 0 000 7102 000 0 000 n a Y MN Black 7 Peak 7 Peak List 12 Quartz raw 1 INT 50 179 0 000 22927 0 000 n a Y MN Black 8 Peak 8 Peak List 12 Quartz raw 1 INT 55 059 0 000 3296 000 0 000 n a Y Y MN Black 9 Peak 9 Peak List 12 Quartz raw 1 INT 56 999 0 000 250 000 0 000 n a 3 7 4 R Fig 4 Example of a Column view Graphical Views There are two main types of graphical views 1D views and 2D views 1D View 1D views are associated with this icon D e General view wo o o a Y 2 Theta 26 78 Count 229880 97 Quartz raw 1 2 QUARTZ LockedCoupled Ow o i H e 3 j a s o ye J Th j a Pi bl Lb gt MAL n ri 20 30 40 50 60 70 80 90 2Theta LockedCoupled This is in the general view in which the scans are imported See the graphical results of the operations performed such as a pattern or some peaks A pop up window containing information about an EVA object can be displayed by moving the mouse over it without clicking See the example in the figure above the cursor is pointed to the scan and
76. eaks ccococccococncoconococonononononononoconononanononannnonnnnnnnnnnononnnenanennnnnns 140 Data Commands Specific tO ViewS oocccccoccncccccncccnnnconnnnnnnnnonnonnnnnnnonnnnnnnnnnnonnnnnonnnnonnnnnnnnnnenonens 141 Searle h Mate a o e eo e id 142 The AIMO EVA Searco Match ia ds 142 AO MUNIN ag AA A 142 Pre treatmentol the Scar ios 142 General Algorithm Implemented in EVA Search Match occcccocccnnccoccncccnccnconononnononcnnnonanonoos 142 Computation of the Figure of Merit FOM of Each Potential Candidate 142 Users ele CISC MIGNON erorri aa a a a a a eed 142 Background S ptrac HoN siii A id 144 Traditional DIFERAC MENOU eienn a a a a a Wandobiaesics 144 MMA Ce ME A a E ieee E Seed sunlethisann auecios 145 PRIK Gal Mia 146 A ten oaeecanteis Ate tech ea tc net ae ear het ott cere vase uae sane 146 TA SIO Cl ae ot accra Seech as olen ti o aa ea ee 146 COM PUNING Al CAS ias 147 EVA STIDANO Method erir tte 149 Chemical BalaNCE mirrin an ticas 150 AE n O 154 DOC M88 EXX200 V2 09 2011 Mii User Manual EVA intentionally left blank IV DOC M88 EXX200 V2 09 2011 EVA User Manual DIFFRAC EVA Introduction DIFFRAC EVA is an universal software to evaluate X ray diffraction data It provides general tools to evaluate peaks background and areas Tools to work with patterns and perform searches in phase databases are also provided DIFFRAC EVA is a software module of DIFFRA
77. eating a User DataDaSe unid ii iii dai ae aaa 107 Deleting a User Data adas 108 Managing the User Patterns a dene chests ead eleva weyers nero hae 108 Semi Quantitative Phase AnalySIS ccccccsssccccseeeecceeseecceeeeecceseeeseueeecsugeeecsuaeeesseuseesssseeessaneenes 111 Performing the Semi Quantitative Analysis ccccssscccsseeeeceeseeeccesseeecseseeeseuseesessaseesssaneees 111 Es maung TS PRECISION ai AAA A A AA 111 Pertorming arr Elemental An alYSIS aia ta 112 Chemical balance comparison with a chemical analySiS ocoooncnccconnnncononnnnnnnnnnononnnonnos 112 Preparing a Residual Scania 120 Working WIN PEAKS ii tdi de 121 Changing the Properties of a Peak o cccoconcoccccononccconoconannnnoconcnnnnnanonnonanononnnnnnnnnonnnnnnnannnenananoss 121 Adding PEAKS MantalV ainia ds da 123 Performing a Search Match Operation on a Peak List cccoonccccccoccnnococnnncnoncnnonanocnnononennnonos 123 Creating a DIF Pattern from a Peak LiSt ooocccccococonococnnccconcnnncnnnnnnonanonononnnonononrnnnnnannnonananens 124 Working WIEN Levels sasci tie savecd is ered rae deters stanitodnediuees eddies nawer needed d iae 125 TS AMIN eve Suar E tude ac ames ae o e ae 125 kovel Ie FOC IC xan Sica O ee a E iaeaset ee 127 PANUNG EVA ida 128 ii DOC M88 EXX200 V2 09 2011 EVA User Manual Selecting the Views tO PriNt cccccsssseecceeseeeceeseeeceeseeeceseeecsageeecseusee
78. eference By definition only one phase can be used as an added reference To exploit a semi quantitative phase analysis 1 Select the first pattern of interest either in the data tree or in the graphical view Point to the pattern and press the Control key to change the pointer into a hand Move the hand up or down to adjust the Y Scale Proceed in the same way for the other phases The phase concentrations are automatically computed The results are given in the S Q field of the Pattern Property table of each pattern Creating a Pattern Column view in which they will all be listed is recommended i NOTE The user can define an added reference Select the Added reference check box in the Property table of the pattern of interest Enter a value for the added reference in the Pattern Column view Estimating the precision The quality of the results of the semi quantitative analysis relies on three main factors The accuracy of the values the value for a phase can vary between two patterns Please note that some patterns correspond to specific conditions Read the Comments in the data sheet of the Selected Candidates tab carefully The visual adjustment of the Y scale values of each pattern the relative height of a pattern may not match the measured scan e g in case of peaks overlapping or orientation effect The peak height is proportional to the net area which is true only if the peak broadening is similar for all the c
79. eleted in the data tree Click User Database in the data command panel right click the user pattern of interest and click User Database in the pop up menu The User Database dialog box will be displayed with the user pattern already selected in the pattern ID field Click the Delete ID button DOC M88 EXX200 V2 09 2011 EVA User Manual Semi Quantitative Phase Analysis Performing the Semi Quantitative Analysis The semi quantitative analysis is meaningful only if all the phases have been identified The semi quantitative analysis is performed based on the pattern s relative heights and values The latter are read when importing the patterns provided that the values are available from the PDF The user can enter his own ZLo values Please note that all the patterns from structure databases have l l values which are generally more reliable than the measured ones Therefore using these patterns for a semi quantitative analysis is recommended They can be identified by the source number of their reference pattern number which is 01 02 03 or 04 The semi quantitative analysis is based on one of the following hypothesis All the phases are crystalline and detected which means that the software assumes that their sum is 100 Ye 100 The concentration of one phase is known this concentration is set in the pattern column view in the S Q text field which becomes editable when the phase is defined as an added r
80. end Legend used to characterize the data See section Creating Captions on page 45 to learn how to customize the legend Attributes A ia Visible Click to clear the Visible check box to remove the current scan from the graphical display Choose a color for the level display IN Intensity Intensity value at the level position DOC M88 EXX200 V2 09 2011 127 User Manual EVA Printing in EVA Selecting the Views to Print To decide whether a view is printable or not 1 Select the desired view in the View tree or the corresponding view tab 2 Select or clear the Printable check box in the View Property table to make the view printable or not Printing Paper Orientation Default v ves 7 Stick View on Top No right click the desired view in the View tree or the corresponding view tab header Then select or clear the View is printable check box to make the view printable or not prassssresresseesersser x lt Delete Select data v View is Printable E gt Print Preview Previewing the Printout Opening the Print Preview To open the print preview either Click the Print Preview button on the toolbar S click Print preview on the File menu sank Glick the desired view in the View tree or the corresponding view tab header and then click Print preview in the context menu displayed 128 DOC M88 EXX200 V2 09 2011 EVA User Manual Overview g Print Preview A4 710 x 297 mm
81. end can be displayed in the graphical view It shows the scans and patterns displayed in the graphical view To display the legend select the Display Legend box in the View Property table The legend display can be modified in this same table See View Properties on page 20 2 An action is a generalized command It can be executing a command or invoking a tool on data or view objects 38 DOC M88 EXX200 V2 09 2011 EVA Undoing an Action To reverse actions performed during the current session either Click the Undo button on the toolbar gt a click Undo on the Edit menu Undo button An undone action can be redone To do so Click the Redo button on the toolbar click Redo on the Edit menu Redo button DOC M88 EXX200 V2 09 2011 User Manual 39 User Manual EVA Working with PIP and VIP views Creating a PIP View To create a PIP picture in picture view 1 Click the PIP mode button on the view toolbar Rap or PIP mode button right click anywhere on the graphical view to display the context menu In the context menu click the PIP Mode command 1 APIP text box will open 2 Select the zone of interest a window corresponding to the selected zone is created 12000 Counts 4000 6000 8000 10000 2000 0 ue 1 10 alt x 40 50 80 70 2Theta Coupled Theta TwoTheta scan WL 1 54060 Fig 21 Creating a PIP view 3 Move and resize the window if necessary 4 Once the PIP
82. er IT Administrator DAGA AA LE 038 A la View EJ Quartz raw 1 Delete Overview Select Parent 240000 Import XRF Results Search Match scan Search by Number Background Peak Search 7 Strip ka2 Fourier Smooth Theta Smooth i a Displacement Y D fsx All Delete Select data View is Printabie 2 Theta Counts Linear 73 3 8 1 SEE Coupled TwoTheta beta Data Tree View Tree mo pd pa 50 60 2Theta Coupled TwoTheta Theta WL 1 54060 of x 1 Chemical Filter 1 Database Filter Extended Color Line style Display Marker color Marker image Data MES FILE Attributes 1 Scan 1 Visible v Yes No MM Black Continuous Line CO Transparent Diamond Legend Quartz raw 1 ZTheta View Fig 3 Exploring the screen 1 Title bar 2 Menu bar 3 Toolbar 4 Data command panel Title Bar The title bar shows the name of the user currently connected at the top of the window DOC M88 EXX200 V2 09 2011 View command panel View window Data view tree panel 0O N O OO Data view property panel User Manual EVA Menu Bar The menu bar gives access to commands Point to a menu name with the mouse to display the corresponding commands and click the desired command File Menu Shortcut Function S usero O took SSS No close close the curent active EVA document Save CTRL S Save an open EVA document using the same filenam
83. ese are statistical computations assuming there is a unique peak in the interval It supplies information about the position of the peak maximum and the net area of the peak This is not a profile fitting Dedicated software such as DIFFRAC SUITE TOPAS should be used for this purpose Extremities of the Area computation Left Angle and Right Angle These are the angles in of the scan point that are the closest from the entry points The values typed in or determined by the mouse are rounded to match the recorded positions Intensities on Both Ends Left Intensity and Right Intensity The left and right background heights are given in cps Each value is the average of the scan points around the entry points The mean is computed on one to seven points The number B of points involved in the average depends on the total number N data points included in the area selection mm H C 10 lt N lt 20 ww poo The B values can be reduced if the selected interval is to be found on the left hand or right hand edge of the scan Peak Maximum Obs Max Gross Int and Net Height The highest value in the interval may not be pertinent information due to the noise fluctuations The position of the peak maximum is located by fitting a parabola through the points around the highest value whose net heights are above 75 of the net observed maximum The position Obs Max of the peak maximum is given in scan unit plus d in if the scan is a 20 s
84. eseaueeecsageeecseusessssageeesssaeees 128 FPEVIGWING the PINOUT cala 128 Opening the Print Preview ccccsssceccssseeeceesseecseseecceeueeecseececseaseeessageeessegeeessegeeesseeeeeeseas 128 Compiling the Reference Database using DSRD Compiler oooonccconcncconccccococcncoconcnnonnnanconnaananonnns 135 WI SAG A A dana Mudtdaialaanad ive saaiadeaail ihlsthbanaeucdalvedsmen tives caatag 135 APPEAR do 137 DIFFRAC EVA V2 and License Level oooocconnccconocionccccocococonanoconarononancnnnnonnnnnnnnnonnnnnrennnrrnnnarenanarenanns 137 Commands Accessible from the Command Panels 0c oooncccnncccccnnccncnnoncnnocnnanoconaronananonananonannnnnanens 138 General Data COMMAS e dedo 138 Data Commands Specific to Documents occooccccocnnccccnnccncnncnncncconnnonnnnnonnnnnonnnnnnnnnnonannnnnnnnncnnnnnnnnnns 138 Data Commands Specific to Settings ooccccococnncccocnncoconcononononcnnannnconannnnononnnnnonannnnnnannnnonanes 138 Data Commands Specific to Scan US ia 139 Data Commands Specific tO SCANS sssrini aT E E E ei 139 Data Commands Specific to Pattern Lists ooccccocnccccccncoconnnononnnencncnonnnonanonononcnnnnnnononenononenos 140 Data Commands Specific to Patterns ooccccccccncoccncconcnncnonccnnnnnonnnnononcnonnnnnnnnnnnnnnnnnnnnnnnnonnnnnnnnns 140 Data Commands Specific to Peak LISTS ooccoocnnccccnncccnnncccnnnonononononononnnnonncnnnnnnnnononnnononononanos 140 Data Commands Specific to P
85. etimes called d list because it is no more than a list of d spacings and relative intensities of the corresponding peaks The reference patterns are stored in powder diffraction databases They are displayed as stick dia grams The powder diffraction file PDF is a scientific database for powder diffraction data It is the intellectual property of the International Centre for Diffraction Data ICDD This organization makes the PDF database available under license agreements You can find a reference pattern by its name or number or by a search match process These possibilities are described in the section Performing a Search on a Scan on page 59 The user can convert a set of peaks located by EVA into a pattern called a DIF pattern which will be displayed like any other reference pattern Patterns DIF are associated with this icon un l Fig 2 EVA displays patterns as stick patterns 1 ICDD O and PDF are registered trademarks of the JCPDS International Centre for Diffraction Data DOC M88 EXX200 V2 09 2011 3 User Manual EVA Peaks Peaks result from an automatic peak search treatment on the scan research of the minima of the second derivative with filtering on breadth and height They can be inserted and edited manually Once a peak list is created it can be converted into a pattern called DIF for d file and used in another EVA document or in other programs Information concerning each peak on t
86. f zHO Translation owe e p molecule cell concentration of the compound 0 58 56x 22 0 24 24x 1 373 0 02 2x 0 1334 4 01 4 2 30 55 H C N ER fg Fe Ja a e fa 26 Comments X and z are arbitrarily replaced by 0 01 Multiple levels of brackets are supported EVA 152 DOC M88 EXX200 V2 09 2011 EVA User Manual Pattern 00 052 1576 Formula Ba K Pb Na 4 Y Ca Ln 2 SigB2 B Si 2O28F Translation number of atoms in the weight to be multiplied by the molecule cell concentration of the compound 2 438 33 68 1 728 CA bhe O CA A Ca 06687 as o E e o O ta ooa7 2 Joss oo ce ome 2 osoase oS Pro a 14 3 S K C 9 L C 0 04762 0 5044 0 04762 0 5163 0 04762 0 5382 e3 eu oosren foes gt oses o 0 5689 0 5817 67 0 5904 Er 0 5987 Tm 0 6047 70 0 6194 7 0 6263 82 1 15 57 i a a e Pr Nd m Eu 19 20 56 57 58 59 62 63 Comments When the elements are separated by commas such as in Ba K Pb Na the translator gives the same atomic fraction to all of the elements In this case 0 25 Ln undefined lanthanide or actinide is distributed in equal fractions to the 14 lanthanides and actinides Pm is not included in the list since it does not exist in nature i e 0 07 In this case there are 0 3333 atoms of lanthanides in the constituent and twice the constituent in the molecule cell which equals 0 04762 atom of each lanthanide DOC M8
87. g XX XXXXX IUSR 345 6789 Fig 51 User database creation dialog box DOC M88 EXX200 V2 09 2011 107 User Manual EVA Fill in the fields described in the table below Digits groups Define the way the user database patterns are numbered To do so enter two digits the first digit gives the number of digits in the first digits group the second digit gives the number of digits in the second digits group For example if 34 is entered the name given to the patterns will have the form XXX XXXX Preview of the name given to the user database patterns 4 Click the Create button The database will be added to the database list of the Database Filter tab in the Search Match dialog box Deleting a User Database To delete a user database 1 Select a user pattern or DIF in the data tree 2 Click User Database in the data command panel right click the pattern or DIF of interest and click User Database in the pop up menu The User Database dialog box will be displayed 3 Select the desired user database in the User database drop down list Click the x button next to the User database field A user database creation dialog box will be displayed Managing the User Patterns Adding a pattern to a user database To add a new pattern to a user database 1 Select the desired pattern or DIF in the data tree 2 Click User Database in the data command panel right click the pattern or DIF of interest and click User Database
88. g the automatic search It is a versatile tool when the three conditions are fulfilled However the successfulness of the search cannot be known beforehand In practice it will be necessary to continue the search with the interactive Search Match after a trial with the Automatic Search To perform an automatic Search Match operation on a scan 1 Select the scan of interest either in the data tree or in the 1D view 2 Click Search Match scan in the Data command panel right click the current scan click Tool on the menu which appears and then Search Match scan on the related submenu Search Match scan Quartz raw 1 x Rebuild Chemical ale Chemical Filter 1 v Database ale Database Filter 1 y Database Rebuild needed Chemical Filter Database Filter Candidate List Selected Candidates Index FOM Mtc nM Source ID Quality St Group Duplicates MHO l 4 gt W p Whole Range Criterion 2 Neutral Y Subrange Auto Match Search Math Search by Name Filter Lists Fig 37 Search Match scan dialog box 3 Set the Search Match parameters DOC M88 EXX200 V2 09 2011 69 User Manual EVA 4 Select the Auto check box 5 Click the Match button the results will be displayed in the candidate list and the corresponding pattern s added to the graphical display and to the data tree Search Match scan Quartz raw 1 gt l aal aa mele e OI Chemical ale Chemical Filter 1 Dat
89. h levels Corresponding 2D view Fig 54 Levels in a 1D view and a 2D view Creating Levels To create levels 1 Select the desired scan list in the data tree 2 Click Create Level in the Create box of the Data command panel right click to display the related menu click Tool and then Create Level on the submenu The Create Level dialog box will be displayed and will suggest the automatic levels Create Level Theta j Top 2045 350 Diii Bottom 107 650 Square Root Logarithmic Level Sis PEt OF ac i aneernerererrerereereeseereseesesesseesseereneed DOC M88 EXX200 V2 09 2011 125 User Manual EVA Automatic levels 5 equidistant levels are proposed by default The Top and Bottom values are calculated with regards to the highest peak maximum They are the maximum and minimum values of the interval used for creating the equidistant levels The levels are displayed as ghost lines on the graphical view 1 The number of levels in the Level field and the Top and Bottom level values can be modified 2 The scale can be selected Linear Square Root Logarithmic or Power of 2 To do so click the corresponding option 3 Once the levels are suitable they can be added by clicking the Append Levels button The newly created levels are displayed on the graphical view and a Level list is added to the data tree To define the level range in the graphical view 1 Click the Select Top amp Bottom button The ghost lines of th
90. he ASCII files When the chemical analysis is not performed with a Bruker AXS XRF spectrometer under SPECTRA then the results must be stored in an ASCII file text file This text file can be typed by the user with a text editor e g NOTEPAD EXE or a spreadsheet e g EXCEL but save the file in TXT format or it can be created by the chemical analysis software and modified by the user if necessary The format must be the following e no header before the results list e one element or compound per line e onone line element name or compound name separator concentration separator comments The fields in bracket are optional The valid format is described in the table below Chemical symbol e g C for carbon Al for aluminum etc compound In the simplest cases write the compact formula e g SiO2 more name complex cases are described in appendix B 2 Chemical formula translator separator There are three valid separators tabulation equal sign pipe vertical bar It is possible to embed all the fields in double quotes In this case any character included a space can be the separator concentration There are three valid units mass concentration only e per one i e write 0 5 for 50 just write the value alone e percent write the value and the percent sign e ppm write the value and ppm There can be a space but it is not mandatory between the value and the unit The decima
91. he present All PDF 4 are RDB RDB databases have to be installed and are copy protected by the ICDD only duly licensed RDB databases can be used Usage All RDB databases must be installed The non RDB PDF 2 release from 2003 and 2004 must be installed because their CD s do not include a useable version rather only a Setup program The PDF 2 from 1988 to 2002 can be compiled from their CD ROM 1 Start the DSRD compiler from the DIFFRAC Evaluation start menu folder Administrative privileges are required for starting the DSRD compiler If the user is not logged in as an administrator use the Run as command with an administrative account If the user is not logged in as an administrator in Windows 7 use Run as administrator from the context menu w DSRD Compiler Select the database to compile PDF release 2005 and later PDF release 2004 and before Path for PDF2 lt 2004 Data access analysis GDB Write to Data 0 Overall progress 0 Fig 55 DSRD Compiler window DOC M88 EXX200 V2 09 2011 135 User Manual EVA 2 Select the type of database to compile 2005 and newer ICDD Databases with a date beginning in 2005 require the first selection PDF release 2005 and later The drop down list field ICDD Database gt 2005 will be filled with the available databases e Select the database to compile and click Build e The compilation progress will be displayed e The c
92. he scan including the scan s x unit e g d or 20 and intensity can be displayed on the screen Peaks are associated with this icon Areas EVA can calculate the net intensity full width at half maximum FWHM and many other significant values of a selected area This set of results is called an Area Areas are calculated by integration not by profile fitting The area computation can be performed on all regions of interest and results are stored in the list of Areas Two other DIFFRAC SUITE components perform similar operations DQUANT quantitative analysis using preset angular regions and TOPAS a profile fitting program This program can separate unresolved line clusters in single lines Areas are associated with this icon ah Levels This feature is useful when working with multi range data The multi range data refer to several similar scans measured successively while one parameter varied for example 20 scans with increasing temperature or rocking curves with increasing 20 If the user considers the surface f 20 n or I KO n for rocking curves in which n is the number of the curve the user can define iso intensity level with I constant sh Levels are associated with this icon 4 DOC M88 EXX200 V2 09 2011 Eb ON EVA Overview User Manual When EVA has been started and a scan file has been imported for the first time the EVA main window appears as such t DIFFRAC EVA V2 0 Us
93. he scans stored in the database when importing a scan Default Filter Databases Select the desired database s to be used as default filter database s Default Filter Subset Lists Select the desired subset list s to be used as default filter subset list s Default Filter Exclude Lists Select the desired exclude list s to be used as default filter exclude list s DOC M88 EXX200 V2 09 2011 47 User Manual EVA Information about the databases Search Match Databases Powder Diffraction File databases PDF databases The usual powder diffraction file PDF 2 and PDF 4 Full File database contains more than 300 000 reference patterns which are used to recognize a chemical phase in a measured 20 scan The database is delivered on a CD sold by the ICDD in a format called PDF 2 or PDF 4 Each record also called card or pattern and contains data that allows phase identification e the list of characteristic peaks which is the fingerprint of the phase with the corresponding Miller indices when available e the l l values for the semi quantitative evaluation when available several data for reference purpose such as the name s of the phase the chemical composition and the cell parameters EVA uses its own version of the database for speed Therefore the PDF databases must be compiled using the DRSD Compiler to use them in EVA See chapter DSRD Compiler on page 136 to learn how to perform the compilation Crystallog
94. header or footer will be added to all the pages of the document 2 Three list boxes appear below these options Each list box is associated with a part of the page header For example the list box on the left corresponds to the left part of the page header Click the Edit button to create or modify items in the lists The Edit dialog box will be displayed Vv a Bt YS amp x xX A E arpacuos ezasa DATE Number of Pages Part Number Number of Parts Current Date and Time Current Date 3 Select information to add to the header by clicking the corresponding button s in the list on the right or enter the desired text using the text processor Click OK EVA 132 DOC M88 EXX200 V2 09 2011 EVA User Manual Parts tab Page Setup Header Footer Parts Watermark Caption Orientation Visible Type Lea coo BX 100 Coupled Theta Landscape Y Graphics Pattern List 5 Portrait Y Table At the top of the Parts tab the views parts initially included in the print preview are listed It is useful to select the parts to be printed directly Setting Description S Name given to the view Can be edited Paper orientation Can be modified Visible Click to clear the Visible check box to remove the corresponding view from the print preview Type of the view either graphics or table Below are additional settings to customize views e Print preview of a 1D or 2D view To customize the axis as described in the table be
95. hemical filter is set by selecting elements in the periodic table A color code is used to define the status of each element Blue indicates at least one element among all the elements in blue must be present in the search result Green indicates that the element is mandatory Red indicates that the elements are discarded must be absent Gray indicates that the element is not checked present or absent To change an element color Click on the element until the right color appears right click the element to open the selection menu Select All Ctri A Change gt Discarded At Least One Mandatory Not Checked Ctrl D Ctrl P Ctrl M Ctrl N The user can also select each element in the corresponding drop down list of the element table It is possible to select a group of elements to be discarded To do so 1 Click one of the corners of the group of elements to be selected 2 While holding down the left button drag the mouse to select the chosen elements 3 Release the button when the selection is complete To use the Windows multi selection keep the Control key pressed when clicking the elements DOC M88 EXX200 V2 09 2011 61 User Manual EVA i NOTE A group of elements can only be discarded or set to At Least One Making a group of elements mandatory does not make sense in most of the cases Two uncommon symbols are available in the table used for the search by chemistry D for Deu
96. ick Create on the menu displayed Click DB View on the submenu 3 08 view EJ Database PDF 04 012 0490 Silicon Oxide Quality Indexed Wavelength 1 54060 General Comments Cell Parameters Lattice Space group a 4 91427 b c 5 40580 afo 1 00000 a c 1 10002 v Authors Additional i Subfiles Crystal Data Hexagonal Moleqular weight 60 08 P3221 154 Volume CD 113 06 Dx alpha Dm beta gamma 1 Icor Z 3 3 020 b Comme fm 4 25588 PS 16 d ZTheta 1 2 3 34393 26 636 999 t 2 45713 36 540 58 2 28164 39 462 60 2 23690 40 286 29 2 12794 42 445 48 1 98006 45 788 27 1 81815 50 133 111 1 80193 50 616 4 1 67197 54 866 29 1 65933 55 320 14 1 60857 57 224 1 1 54176 59 950 72 1 45308 64 026 13 1 41863 65 775 4 1 38230 67 733 44 1 37514 68 134 57 1 37217 68 302 55 O O rn Urnu PD O CO O 2 ON mnno U N N O 4 Nem NY Orme NY OF OF pe Ke H U N OF Urm O UNUN m Orm NO m s Fig 9 Example of DB View Creating a Chart View A Chart view can be created from all possible data list nodes Scan list Pattern list Element list 1 Select the data list of interest in the data tree 2 Click Data Chart View in the Create list of the Data Command panel right click and then click Create Click Data Chart View on the submenu DOC M88 EXX200 V2 09 2011 19 User Manual EVA View Properties Graphical View Properties 1D V
97. identified To do this Ry 1 Click the Residual scan Apply to all visible scans button on the view toolbar Residual right click anywhere on the graphical view Click Residual scan Apply to all visible scan apply scans on the context menu to button Scissors will be displayed with the pointer 2 Select the zones to be removed They will be displayed using the ghost color To restore the excluded part Click the Residual scan Restore all visible scans button in the view toolbar Residual right click anywhere on the graphical view Click Residual scan Apply to all visible scan restore Scans in the context menu button i NOTE Please note that it is possible to apply the residual scan to a given scan To do so right click on the chosen scan Then click Residual scan Apply to scan name of the selected scan in the context menu Do the same to restore the scan When certain phases have been previously identified it is possible to use the patterns to exclude the regions around the peak positions This is much faster but less accurate than the manual procedure To do this 1 Choose the Selected Candidates tab in the Search Match scan dialog box 2 Select the pattern of interest in the list 3 Select the Residu tool 4 Adjust the width of the zone to exclude the area around the pattern sticks with the slider It is possible to enter a value manually in the FWHM text zone The width of the excluded region is derived
98. idered to be present When the concentration of an element is below this value as the result of the chemical analysis the element will be marked as discarded red Defining a Chemical Filter from the Results The user can define a chemical filter directly from an element or the element list To set an element as mandatory green 1 Select the element of interest 2 Click Green Filter data in the data command panel right click the element of interest click Create and then Green Filter data in the context menu 3 A new chemical filter is created and will be listed in the Settings in the data tree It is described by the parent scan name To set an element list as at least one or as discarded 1 Select the element list of interest 2 Click either Blue Filter data or Red Filter data in the data command panel right click the element of interest click Create and then either Blue Filter data or Red Filter Data in the context menu 3 A new chemical filter will be created and listed in the Settings in the data tree It is described by the parent scan name DOC M88 EXX200 V2 09 2011 119 User Manual EVA Preparing a Residual Scan Minor phases are sometimes difficult to identify because the patterns corresponding to the major peaks have a better position in the list It is possible to exclude previously explained regions in order to increase the weight of the unexplained regions The minor phases are then more likely to be
99. ieves the position of the Results database from the registry XRF Spectra Plus Database file c SPECplus Databases Measure mdb Current Temp_c dat folder User selected file If the elemental analysis is performed with a Bruker AXS XRF spectrometer running SPECTRA EVA can read the temporary file Temp _C DAT directly to establish the concentrations This feature can be also used with Temp_C DAT files generated by other software ny Choose the Current Temp_c dat folder option and use the Browse button to locate the Browse button file Please note that this file is temporary lts content is replaced with every new evaluation and in the event of a new measurement If the user intends to rename the Temp_C DAT file each time for example to keep track of different measurements or to avoid accidental replacement then choose the Use selected file option In this case the user will be asked for the DAT file for each evaluation If the elemental analysis is performed by another system than those described above then a text ASCII file containing the results must be created The format of this file is described in the Appendix on page 151 Select the User selected file option EVA will ask for the text file to be used for each evaluation DOC M88 EXX200 V2 09 2011 113 User Manual EVA Importing the Results of the Chemical Analysis Once the qualitative analysis has been performed on the sample the Ilor coefficient is known for every pa
100. iew X scale Choose a unit for the X scale Y scale Choose a unit for the Y scale Y scale projection Select a Y scale projection Wavelength forced for all the scans in the view You can choose one Wavelength in the predefined list Enter a blank value to return to the default value CC To Zoom Add to Top in To set Y to the highest measured point available plus a given percentage Zoom Add to Bottom To set Y to the lowest measured point available plus a given in percentage Zoom Base Always Zero To set the bottom of the working area to O recommended In case of a logarithmic Y scale in counts the base is not O but 1 In case of a logarithmic Y scale in CPS the base is 1 divided by the counting time per step Zoom Always Fit Top To adjust the top of the working area in order to fit the highest measured point available in the area Zoom Always Fit Bottom To adjust the bottom of the working area in order to fit the lowest measured point available in the area jo Attributes Overview Auto Hide Select the check box to hide the Overview and only show it when the mouse is over its tab Grid Transparency 0 Grid transparency value from 0 to 255 255 Toolbar Visible Select the toolbar position in the drop down list or No to hide it Axis Visible Clear the Axis Visible check box to remove the axis from the display DOC M88 EXX200 V2 09 2011 EVA User Manual Property Description Printable Select the
101. ing the HUMID CONTROL humidity controller with an environmental chamber Temperature Temperature in C or Room when temperature is not controlled Wavelength ee Anode material of the X ray tube Ka Usually Ka value for the radiation used as read from the scan header d values are always computed from this value Ka Usually Ka value for the radiation used as read from the scan header used for Ka stripping Ka Ratio Intensity ratio between Ka and Ka lines as stored in scan header used as the default for Ka stripping Usually KB value for the radiation used as read from the scan header display XRay Generator Besser T Calcium Channel Calcium channel value given in Cps for raw files which contain Ca channel information Antiscatter Slit Opening of the antiscatter slit in Vn stands for variable slit n millimeters wide Divergence Slit Opening of the divergence slit in Vn stands for variable slit n millimeters wide Slit Measured Type of slit fixed or variable used for scan measurement Simul Slit Mode Type of slit fixed or variable used to display the scan Default means the same as used for the scan measurement 56 DOC M88 EXX200 V2 09 2011 EVA Property Corrections Displacement X Offset Y Scale Factor Y Offset Background Display Curvature Threshold Enhanced User Manual Applied displacement value in mm Applied X Offset value in degrees Applied scale factor value Applied
102. ion To select the Y scale projection Zoom Base Always Zero To set the bottom of the working area to J 0 recommended In case of a logarithmic Y scale in counts the base is not zero but one In case of a logarithmic Y scale in CPS the base is 1 divided by the counting time per step PN Zoom Always Fit Top To adjust the top of the working area in order to fit the ed highest measured point available in the area Zoom Always Fit Bottom To adjust the top of the working area in order to fit the lowest measured point available in the area Zoom Undo Zoom Redo Self explanatory L i PIP Mode To create a PIP view MEN VIP Mode To create a VIP view Residual Scan Apply to Self explanatory ae all visible scans Residual Scan Restore Self explanatory all visible scans Em Copy view picture to To copy the view picture as Bitmap or as Metafile to the z clipboard clipboard 12 DOC M88 EXX200 V2 09 2011 EVA User Manual 2D View 2D views are associated with this icon a 1000 1500 2000 500 44 8 44 9 Fig 5 Example of 2D View The 2D view shows the scans using the scans axis for X and the scan number in the set of multiple scans for Y The user can customize the colors of the intensity map by right clicking the color scale on the right and selecting the color set in the context menu Chart View Conc SQD Fig 6 Example of Pie Chart View The Chart view shows data as a Pie chart a Bar chart or a Stack chart It c
103. l and then Make DIF After it is created the DIF is appended to the pattern list Exporting and Importing a DIF It is possible to export a DIF as a DIF file To do so 1 Select the DIF of interest 2 Click Export DIF in the Data command panel right click the selection to display the DIF related menu Click File and then Export DIF The Export file dialog box will be displayed 3 Entera name for the DIF file and click Save To import a DIF file 1 Select a scan in the data tree 2 Click Import a DIF File in the Data command panel right click the selection to display the DIF related menu Click File and then Import a DIF File The Import a DIF File dialog box will be displayed 3 Selecta DIF file and click Open DOC M88 EXX200 V2 09 2011 105 User Manual EVA Re Scaling the Current Pattern Re scaling a pattern can prove useful in the case of a semi quantitative analysis To do so 1 Make sure the pattern of interest is selected 2 Press the Control key and point to the scan to change the pointer into a hand Move the hand up or down to adjust the scale enter a scale factor in directly in the Y Scale field of the Pattern Property table To return to automatic scaling 4 Select the pattern of interest 5 Click Auto scale in the Data command panel right click the selection to display the peak list related menu Click Tool and then Auto scale 106 DOC M88 EXX200 V2 09 2011 EVA User Manual Cre
104. l separator can be a dot or a comma Example of valid lines CaO 0 40 means 40 of calcium oxide ao 0 40 S102 60 0 the separator is a tabulation Ti 120ppm comment the second separator is a tabulation 150 DOC M88 EXX200 V2 09 2011 EVA User Manual Chemical formula translator The compound formulas are used to translate the compound concentrations into elemental concentrations This applies to the formula written in the PDF patterns and may apply to the compounds measured by chemical analysis In the simplest case the compact formula is given an element is present only once and the number of atoms of its type in the molecule or cell is written after the chemical symbol e g Al203 for alumina But the formula can also be given with more complex formulas especially when it is made of several constituents Here are some examples Pattern 00 041 1985 Formula C7HgCdNsNiO 0 25 CH3NHCH2CH20H 0 25 CH3 3C6Hs Translation number of atoms inthe weight to be multiplied by the molecule cell concentration of the compound 14 25 3 599 30 09 s feo li o ha lsm o O 28 Comments The alternate formula given after the is not taken into account Alternate formulas may be available in PDF 2 but not in PDF 4 The centered points are separators between individual constituents DOC M88 EXX200 V2 09 2011 151 User Manual Pattern 00 043 0038 Formula C3H7 4N gt Fe2 PO
105. lacement Error occccconcnccoccnnccccnccocnnnonnncnonnnononnnnnnnnnnnnnnnnnnnnnonnnnonannnnnnos 86 Suppressing Aberrant Points cccccccccsececceececeeeeeceeeeceeeeeceaceeseeessaeceseaeeeseaeesseeessaueesseeeessuseessaaes 87 COROT A A A A 88 ACGING and Subtracting SCANS sites dales lada 90 Merding A APRO PP o SUS uo a 91 Re gt callng Ne Curent SCAN tidad aaa 93 Normal ino Scan Seisdedos label eT eee 94 Computing the Cristal soso a aa d a anida daas 95 SImulating a SIEMOdS essesi r TAa a Te a Aa a a a a a 96 WOE TIN With RCE TNS ooo ies acca sac ad cata cco emacs ii 97 MPO et rales 97 Propere AAPP PI A dens a a EEES 98 Different Ways to Perform an Operation on a Pattern ooocccccoccnccccncnnccnnncnnnnoncnnnnnannnnnnncononancnnnnonos 100 Performing a Search Match Operation on a PatterD c ooonccnccccccnncnocnnccnononnnnoncnnnnnnnonconanenonnoncnnnnnos 101 Performing d x By d multiplied by on a Pattern oooccccccccccccccccnnconcnnconanononnoncnnnnnannnnnnnnnnnnnoncnnnnnos 102 Anisotropic Deformation of a Pattern by using the Tune Cell operation ccooooccncccoccnnconononnss 103 Displaying the Current Pattern with Another Wavelength ooooccccooccncococconoconcnnconanonconononnnonos 104 Creating Sticks TIO Ma Patern leia 105 Creating Reaks1rOM a ate Mi la loa 105 Creating a DIF Toma Pat eee ada ee ace as 105 EXDOMMG al IMPoring ADIF ii a A a EE A 105 Re Scalng the Current Pato Mi ii 106 Cr
106. lected in the candidate list To do so Right click the row of the selected pattern to display the contextual menu and click the desired command DOC M88 EXX200 V2 09 2011 31 User Manual Handling the ICDD Database Licences E ICDD Database Licences Installed Databases __ PDF2007 PDF 2 Release 2007 RDB PDF 2008 PDF 2 Release 2008 RDB PLU2007 PDF 4 2007 RDB PLU2008 PDF 4 2008 RDB V PLU2009 PDF 4 2009 RDB Uncheck the databases you don t want to use anymore for example if you have an expired licence but the database is still installed Close Fig 18 ICDD Databases Licences dialog box The ICDD Databases Licences dialog box gives the list of the installed databases and makes it possible to check the corresponding licences To open it Click the ICDD RDB Databases button on the toolbar e4 or ICDD RDB Click the ICDD RBD Databases command on the Help menu Databases button Click the Check Selected Licence button to check the selected licence information Clear the check boxes of the obsolete databases EVA 32 DOC M88 EXX200 V2 09 2011 EVA User Manual Working with EVA Documents Creating EVA Documents To create a new EVA document click New on the File menu or the New button on the toolbar An empty EVA document will be displayed To import a scan file either BRML or RAW file 1 Choose one of the ways to proceed described in the table below Description
107. led Theta TwoTheta scan WL 1 54060 Fig 25 VIP view inserted into the graphical view Deleting or editing a PIP or VIP View To delete a PIP or VIP view 1 Right click the view of interest 2 Inthe context menu click PIP or VIP to display the relative sub menu 3 Click either Edit or Delete to edit or delete the view PIP VIP View Properties You can view and or modify the properties of the PIP and VIP views in the PIP or VIP property table PIP properties Property Attributes A Borders and Link Color Select a color for the borders and the link in the drop down list Borders and Link Transparency Enter the desired transparency percentage for the borders and the link Link Select the Link check box to display the link between the PIP view and the original zone Background Color Select a color for the background in the drop down list Background Transparency Enter the desired transparency percentage for the background 42 DOC M88 EXX200 V2 09 2011 EVA User Manual VIP properties atras Borders Transparency Enter the desired transparency percentage for the borders Background Color Select a color for the background in the drop down list Background Transparency Enter the desired transparency percentage for the background Start value for the X axis of the VIP view X unit Right End value for the X axis of the VIP view X unit Current scale factor enter the desired value DOC M88 EXX200 V2 09
108. low choose any of the following options If the view 1D includes a stick view it can be displayed on top by selecting the Stick View on Top check box A AAA Numbers vertical Numbers can be written either horizontally or vertically They are written horizontally by default To have numbers written vertically select the Top 8 Bottom Axis and or Left amp Right Axis check box Select the desired color for the ticks in the drop down list Left Right Top Bottom Customize settings for each possible axis Palette Select the check box to display the ruler Select the desired size for the ruler Title visible Select the check box to display a title for the corresponding axis Title text A title text is given by default To use the desired title text select the View check box and enter the desired text below Ticks display Select the desired size for the ticks in the drop down list or None to not display ticks Numbers display Select the type of display used for the numbers or None to not display any numbers Select the check box to give the sticks an internal orientation Adjust the minimum ticks spacing using the slider DOC M88 EXX200 V2 09 2011 133 User Manual EVA e Print preview of a column view Setting Description o Paper Full Width Select the Paper Full Width check box to force the use of the paper full width when printing Font Header Click the browse button to customize the font header in the Font dialog
109. n identified it is possible to use the patterns to exclude the regions around the peak positions This is much faster but less accurate than the manual procedure To do this In the Search Match scan dialog box choose the Selected Candidates tab In the list select the pattern of interest Select the Residu tool Adjust the width of the zone to exclude around the pattern sticks with the slider It is also possible to enter a value manually in the FWHM text zone the width of the excluded region is derived from each peak height and the FWHM Click the Apply button To restore the cancelled part click Reset 68 DOC M88 EXX200 V2 09 2011 EVA User Manual Performing an Automatic Search Match Operation This feature is available from software version 2 up EVA provides an option to perform an automatic search match An Automatic Search is likely to deliver accurate results if the three following conditions are fulfilled low overlap between phases e every phase in the unknown sample shall have relative intensities matching the phases of its reference pattern in the database e no phase showing a significant line broadening The interactive Search Match is quite insensitive to line overlaps to relative intensity mismatches whereas line broadening is not a major issue which makes the identification of phases possible in complex scans even with relatively strong preferred orientations The user must be very careful when usin
110. n the filter list User Manual Search Match click the Search Match button to select all the patterns from the current Search Match results This operation is versatile since the chemical and database filters are comprehensive Please see section Performing a Search Match operation on page 59 for more details Search Match scan m1 RAW 1 Cac 03 Ca C03 Ca C03 CaC 03 Ca C 03 Ca C 03 T2s Mg0 03 Ca0 97 C 03 Ca C 03 Ca0 845 MgO 155 C 03 Sr Ge 03 Ca cC 03 ME v To read a Filter List select the list in the Name drop down list and click the Read button The list of patterns belonging to the filter list will be displayed Deleting a Filter List To delete a Filter List select the list in the Name drop down list and click the Delete button DOC M88 EXX200 V2 09 2011 7 User Manual EVA Performing a Search by Number To perform a scan search by number 1 2 78 Select a scan either in the data tree or in the 1D view to access the scan tools Click Search by Number in the Data command panel right click to display the scan related menu Then click Tool Click Search by Number on the submenu the Scan Search by Number dialog box will be displayed Search by Number Quartz raw 1 x Database PDF 4 2008 RDB Y Number PDF 00 005 0586 Insert Select the desired database in the Database drop down list if necessary Enter the pattern number The numbering scheme to enter the
111. nas 14 WAC Woe WO CWS S eat teria 20 FOUDRE W carta as certs aia eee eee re 25 Fe MNS Ns ac cet tara ay rescence eae AA E em sae pee eee eae em a ey ce ea T 26 Dala View Command PAS an a AT E 26 Data View Tree Pate Si a ak 26 Organizing ne WORKS A o 21 Aiding Pan Sus O A A A 21 Managing the Dockable WINCOWS ccoooccconcccocccccocccccconononanonononconannnonanconannnnnnnnnnnannnenannninas 21 Making a Panel Eloata aaa ira 29 Automate Madang Feat aa lia 30 Different Ways to Perform an Operation cccoooccccoconococoncnnconononcnnannnnnnnnnnnnnnannncnnannnnnnnnnonnss 31 Handling the ICDD Database LicenceSs oooccccccccnnccccnconcccncnnnonanonononnnnnnnannnnnnannnnnonannnnnnonnnnnss 32 Working with EVA DOCUMENUS iii 33 Creating EVA DOCUMEN S sorire os 33 Saving EVA DOCUMEN o 34 Opening EVA Documents can ta ies 34 ZOOMING IN Ne EVA DOCUMEM buon iia daa le a a a A E 35 Changing cales E 36 Changing the X and Y A coo 36 Changing the Y Scale Projection ccccscccccsssseccssseeccsseeeceesseecceaseeessaeeessauseeeessageeessaeeessaaes 36 EXTETAINO O ASS d E a o o 37 BECS EEO 21 oy E E EE en er EA AE E A E cE E A E A 38 Performing an Action on Several Objects at ONCE oooccccccoonnconoccncononcnnononcnnnonanonnononcnnononnnnnonanennonanens 38 Displaying ANC kegend tidad ate 38 dior e o o dado aealoan oye teaune eanaaieet 39 Working WIth PUP and VIP MIGWS sami dani edad 40 creating a PIP VIEW se ste nda 40
112. nel right click and then click Create in the menu displayed Click Column View or Object Column View on the submenu Objects include Scans Patterns Peaks Areas and Levels Customize and copy Columns The columns of the table in the column view can be customized Right click the column header to display the contextual menu Angle d Value Intensitv Intensitv 20 81 Column Configuration 26 61 Clipboard Copy G 36 52 Sort Ascending isis Sort Descending 39 71 44 Column Chooser 42 44 _ F Best Fit 45 81 50 17 Best Fit all columns 14 DOC M88 EXX200 V2 09 2011 EVA User Manual To configure the columns click the Column Configuration command the corresponding menu will be displayed Column Configuration All Columns No Columns Arrangment 1 Arrangment 2 Configure The commands of the Column Configuration menu are described in the following table All columns Click to display all the possible columns No columns Click to remove all the columns from the display List of arrangements List of the arrangements configured by the user Click the desired arrangement Configure You can add or delete column configurations arrangements Click Configure to display the Column Configuration dialog box See section Managing the column configurations below for details Managing the column configurations Adding a column configuration Once the columns are configured as desired it
113. ng a Filter List Database PLU2009 291440 After Filters 213504 Chemical Filter Database Filter Candidate List Selected Candidates Index Source ID lt i Zirconium Vanadium Germanium Arsenic Iodide Telluride Rubidium Iron Selenate Iron Vanadium Germanium Aragonite Matched 69615 213504 Candidates in 27 3 s y Database dle Database Fiter 1 caco3 Ca C03 Ca C03 Ca C 03 CaC 03 caco3 7125 Mg0 03 Ca0 97 C 03 CaC 03 Ca0 845 MgO 155 C 03 Sr Ge 03 caco3 CaC03 210 91 V0 09 Ge2 Ca C 03 As5Te71 Rb Fe Se 04 2 Fe V2Ge CaC 03 Quality Status I lcor Mineral Name vii 1 82 PLU2009 PDF 01 071 3699 Star Primary 3 23 Caldte syn Ca C03 2 79 PLU2009 PDF 00 005 0586 Star Primary 2 3 80 PLU2009 PDF 01083 1762 Blank Deleted 3 25 4 75 PLU2009 PDF 04 007 8659 Indexed Primary 3 2 5 66 PLU2009 PDF 00 047 1743 Cakulated Primary 6 37 PLU2009 PDF 00 024 0027 Calculated Deleted 7 43 PLU2009 PDF 01 085 1108 Indexed Deleted 3 39 8 34 PLU2009 PDF 00 029 1344 Indexed Primary 9 25 PLU2009 POF 01089 1304 Star Primary 3 12 10 31 PLU2009 PDF 00 001 0837 Blank Deleted 11 25 PLU2009 PDF 04012 6929 Star Primary 2 99 12 38 PLU2009 PDF 00043 0943 Indexed Primary 13 13 PLU2009 PDF 00 001 0628 Blank Deleted Calcite syn Calcite Calate syn lt IS lt S I lt lt l lt lt a Fig 44 The patterns resulting from the Search Match are inserted i
114. o be inserted see table below for the buttons description To remove patterns from the current filter list select Delete and then click the button corresponding to the patterns to be removed see table below for the buttons description The entire list of patterns can be cleared by clicking the Clear List button Button Description OO Selection Patterns selected in the candidate list Only the Delete operation can be applied to this selection Doc Patterns All the patterns of the current document Search by Name All the patterns from the current Search by Name results Search Match All the patterns from the Search Match results 74 DOC M88 EXX200 V2 09 2011 EVA User Manual 3 Save the Filter List as a filter file on the right e Enter a name for the list limited to 13 characters spaces are replaced by _ e Enter a description for the list optional e Select the list type on the Filter file in the Database Filter tab Subset and or Exclude by selecting the corresponding check box If none are selected the list will not appear in the database filter The list can be used as a memory list Selecting both options is recommended e Click the Save button to save the Filter List 4 Rebuild the search database by clicking the Rebuild button Two groups will be added below the PDF databases group in the Database Filter tab one for all the subset lists available and one for all the exclude lists 1 NOTE
115. o so will result in an error message 48 DOC M88 EXX200 V2 09 2011 EVA User Manual DIFFRAC SUITE Database DIFFRAC SUITE Database is the database used to store measurements It is used and controlled by the measurement software and maintained with the Database plugin It is filled with Job measurements The data can be visualized with the Results Manager plugin In DIFFRAC EVA it can be used to store EVA documents as well DIPFRAC RESULTS MANAGER User Lab Manager Application Type Powder Diffraction Instrument Meas5rv D2 205245 D2 rol fen ls COMMANDER START JOBS JOBLIST RESULTS MANAGER LOG gt View Details w i k E ai All Measurements A XRD Scan View Y da Measurements 18 Time 8 10 PM Sample Name 0 Experim Measureme Measuremen Unit Counts y _ Sample Name Commander Sample ID gt Commander Sample ID 3 18 2011 5 Lab Manager 3 Commander Sample ID 3 17 2011 3 Lab Manager Commander Sample ID 3 9 2011 11 Lab Manager 2 __ Commander Sample ID 3 2 2011 1 Lab Manager Commander Sample ID Lab Manager 3 Commander Sample ID Lab Manager Commander Sample ID 6 30 2010 1 Lab Manager _ Commander Sample ID 6 29 2010 7 Lab Manager 8 Commander Sample ID 6 29 2010 5 Lab Manager E ere di O O Y IO TN E __ corindon corindon 7 5 2011 6 Lab Manager lt lt _corindon corindon 7 5 2011 4 Lab Manager Color Visible JobID ScanT
116. o the initial part of the diagram about five times A260 This disadvantage is a result of the lack of a peak profile shape model Due to statistical counting errors subtracting a Kaz contribution which is too low or too high creates positive or negative artifacts Using the Savitzky Golay smoothing filter and Fourier expansion the creation of artifacts can be reduced dramatically Despite its disadvantages the Rachinger method is very beneficial in performing a qualitative interpretation of a diagram The quantitative interpretation examines whether a shoulder is a Ka image or another peak The implementation of this method may be beneficial before using profile fitting in order to find an initial solution for a complex problem e g to detect the position of the peaks Do not perform profile fitting on previously stripped data because it may create artifacts To prepare data for crystallographic purposes indexing unit cell refinement etc profile fitting is by far the most accurate method If a profile fitting program such as TOPAS is unavailable Ka2 stripping can be used prior to a peak search Do not use Ka2 stripping to prepare search match data The Kaz shoulder could hide a small peak DOC M88 EXX200 V2 09 2011 149 User Manual EVA Chemical Balance This appendix gives some additional details about the chemical balance see section Chemical balance comparison with a chemical analysis on page 112 Format of t
117. ofile fitting use dedicated software such as DIFFRAC TOPAS for this purpose To compute an area 1 Select the scan of interest either in the data tree or in the 1D view 2 Click Create Area in the Tool list of the Data Command panel right click the scan and then click Tool Click Create Area in the Tool submenu The Create Area dialog box will be displayed Create Area BX100 RAW 1 x Angle deg Intensity cps Left Angle 32 316 LeftInt 18 3 Right Angle 34 056 Right Int 15 6 Obs Max 33 184 Gross Int 229 FWHM 0 316 Net Height 212 Chord Mid 33 183 ee eT eT I Breadth 0 385 Crystallite Size A 291 6 Gravity C 33 162 Use FWHM Use I Breadth Area cps x deg Raw Area 110 9 K 1 Net Area 81 40 Instr Width 0 e TA SS H Peden rr eee SEES SEES ESE ES ESF ESESESSESESSOSESESSERESSSERSSSESSSSSSSSSESSSEEESSSS ERD 3 Click Select an Area to select an area with the mouse press and hold the left mouse button with the pointer on one end of the selection then point to the opposite end and release the button The results computed for the current scan will be displayed in the corresponding boxes 4 Click Append this Area to add the area in the Data tree The areas are graphically displayed by A base line at the area bottom A dashed line at the half maximum value shows FWHM and the chord A cross representing the gravity center position A vertical arrow representing the maximum position To modify an area drag
118. ofile fitting cannot find a correct background use the enhanced method described below Fig 56 Parabolic arcs and sharp turns resulting from the DIFFRAC method 3 the measured intensity for x ray diffraction follows the statistical law of Poisson so the standard deviation can be estimated by the square root of the intensity 144 DOC M88 EXX200 V2 09 2011 EVA User Manual Enhanced Method The enhanced method was designed to draw a smooth background with the assumption that there is only one single hump This is a good hypothesis for the scattering by an amorphous phase in some cases This method uses the same contact points between the background curve and the scan as the DIFFRAC method and the same curvature adjustment However some contact points can be eliminated by filtering The Threshold is no longer used because the filtering method itself ensures that the background curve crosses every region recognized as a background region in the middle of its noise fluctuations Some peaks might be below the background curve in certain cases This method is therefore not recommended to prepare search match data For other purposes the enhanced background curve is usually more realistic than the traditional background curve DOC M88 EXX200 V2 09 2011 145 User Manual EVA Peak Search The peak search is controlled by two parameters e The peak width e The threshold Peak Width This is the width of the sliding inter
119. om the selection Next to the buttons the number of matched candidates is indicated compared to the total number of candidates and the elapsed time for the search in seconds When a candidate in the list is clicked on its ghost pattern is displayed in the graphical view To select a candidate select the corresponding check box or click the Check button The candidate is then associated to a color This color is used to display the corresponding pattern in the graphical view i NOTE To increase the length of the visible list use the auto hide feature to hide the bottom part of the dialog box To display the bottom part again click the tab label and then the Auto hide button See section Automatic Hiding Feature on page 30 to use this feature i NOTE It is possible to perform an operation directly on a pattern selected in the candidate list To doso Right click the line of the selected pattern to display the contextual menu and click the desired command 66 DOC M88 EXX200 V2 09 2011 EVA User Manual The selected candidates have a dedicated tab Chemical Filter Database Filter Candidate List Selected Candidates Selection Y Scale i 71 Max Details E PLU2008 PDF 01 070 7 Residu Title Value A PLU2008 PDF 04 007 0 106 Actual Database PDF 4 2008 RDB 0 01 Min Pattern Number PDF 04 007 0522 Formula Si 02 Mineral Name quartz a Fe doped brown syn Name a Si 02 Name Silicon Oxide Q
120. ompilation is finished when the Build and the Exit buttons become active 2004 and older ICDD databases with dates up to 2004 require the second selection PDF release 2004 and before In this case the file search field will become activated e Click on the browse button to select the CD where the database is located This is the installation folder for PDF 2 2003 and 2004 or the CD ROM for PDF 2 1988 to 2002 e Click Build to compile the database e The compilation progress will be displayed e The compilation is finished when the Build and the Exit buttons become active again 3 Repeat the compilation step for every database which should be used in DIFFRAC EVA 4 Leave the program by clicking Exit i NOTE The user may uninstall PDF 2 2003 or 2004 after compilation On the contrary the user is not allowed to uninstall a PDF RDB 2005 and newer as long as the corresponding DSRD database with DIFFRAC EVA is being used This is required because the ICDD license scheme will no longer allow accessing the DSRD database if its corresponding PDF RDB is missing 136 DOC M88 EXX200 V2 09 2011 EVA User Manual Appendix DIFFRAC EVA V2 and License Level DOC M88 EXX200 V2 09 2011 137 User Manual EVA Commands Accessible from the Command Panels General Data Commands Command a sp E To delete the selected data and their children data To clear the children data of the selected data Select
121. ompounds of interest DOC M88 EXX200 V2 09 2011 111 User Manual EVA Performing an Elemental Analysis Once the qualitative analysis on the sample has been carried out the I lcor coefficient are now known for every pattern or estimated by 1 and the height of the patterns Y scale have been adjusted to the scan An elemental analysis can be performed To do so 1 Select the scan of interest either in the data tree or in the graphical view 2 Click Element Analysis in the data command panel right click the scan then click Create in the context menu Click Elemental Analysis on the related submenu 3 The results of the elemental analysis are listed in the element list below the parent scan in the data tree An Element Column view can be created Chemical balance comparison with a chemical analysis Laboratories often perform an elemental analysis on the samples before analysis with X ray diffraction In such a case it is possible to compare this elemental analysis with the results given by EVA semi quantitative analysis EVA calculates the concentrations for every element from the concentrations of the compounds Additionally it is possible to use the chemical analysis to automatically define the chemical filter for the Search Match i NOTE XRF is the most common elemental analysis associated to XRD For simplicity the software interface and the present document use the term XRF However any other elemental analysi
122. ouped either vertically or horizontally To group views 1 Multi select the views of interest in the View Tree 2 Click the Vertical or Horizontal command in the View Command Panel to group the views respectively vertically or horizontally right click the multi selection and then click Group on the contextual menu Click Vertical or Horizontal on the submenu to group the views respectively vertically or horizontally The grouped views become the children of a parent group in the View Tree The user can give this group a name by clicking it and entering a name in the Name field of the Group Property table DOC M88 EXX200 V2 09 2011 25 User Manual EVA Panels A brief description of the different panels is the content of this chapter The panels can be arranged as desired they can be hidden and moved See Section Organizing the Workspace on page 27 Data View Command Panels The data command panel groups all the commands available for the selected data It includes e basic commands such as the Delete command e commands to create different types of views such as a Column view e tools to perform operations on the data such as peak search The view command panel groups all the commands available for the selected view These two command panels are made of several boxes Each box is composed of a title bar and a list of commands You can hide the list of commands of a box by clicking the Hide Display button
123. ourier Smooth in the Tool submenu In the drop down list select the expansion stepsx1 x2 x4 x8 and x16 If necessary adjust the cutoff by changing its value in the Limit deg 1 field or by moving the red and yellow circles To move a circle point to it When the pointer becomes a hand drag it to the desired position A ghost of the enhanced scan is displayed in the 1D view 5 Finally Append the smoothed scan to the document click Append Replace the original scan with the smoothed scan click Replace DOC M88 EXX200 V2 09 2011 83 User Manual EVA Smoothing Scans To smooth a scan 1 2 NDA 42 3 Expand and Reduce Interval buttons 4 84 Select the scan of interest either in the data tree or in the 1D view Right click to display the related menu and then click Tool Click Smooth on the submenu the Smooth dialog box will be displayed Smooth Quartz raw 1 x 0 6 Max Default 0 513 Smooth Factor tb hoe 0 02 Min Use the slider to adjust the Smooth factor the ghost line shows the smoothed line If the amplitude of the slider is too small use the Expand Interval button If the precision of the slider is too low use the Reduce Interval button Click the Default button to return to the default parameters Once the result is satisfactory e Append the smoothed scan to the document click Append e Replace the original scan with the smoothed scan click Replace DOC M88 EXX200 V2
124. ow to customize the data Description Choose a description for the peaks in the list See section Creating Captions on page 45 to learn how to customize the caption Visible To remove the current peak from the graphical display click the Visible check box Select the check box to display the current peak Color Choose a color for the display of the current peak Caption Choose the parameter s to be displayed See section Creating Captions on page 45 to learn how to customize the caption Caption display Cannot be edited View of display for the caption chosen Background Color Choose a background color for the text Transparent stands for the line color Text Color Choose a text color Transparent stands for the line color Font Size The caption s font size in points Caption rotation Enter the chosen angle for the caption display Caption margin Enter the chosen margin between the anchor and the caption in pixels Caption Offset Fixed distance between the anchor s tip and the caption in pixels value can be negative Anchor Style Choose the chosen anchor style to display the peak position and the DOC M88 EXX200 V2 09 2011 121 User Manual EVA AR Anchor Caption lock Select Yes to move the caption and anchor as a whole Select No to move the caption or the anchor s tip separately Gross Intensity Gross intensity of the selected peak Net Intensity Net intensity of the selected peak h k v
125. ping The slash indicates the end of a formula However it is not mandatory e The plus sign and the minus sign For example Fe1 xS e Spaces between element names possibly followed by their stoichiometry are optional For example Fe203 and Fe2 O3 are equivalent e The chemical formulas are tested with regards to the concentration equality in mass percentage within 4 10000 For example the formulas Al203 H20 AlO2H and AlO OH are equivalent AI203 and Al2 66704 too 12 DOC M88 EXX200 V2 09 2011 EVA User Manual Excluding results It is possible to use a minus sign before a string to negate the corresponding results The results obtained this way are all the patterns which do not comply with the search criterion on this string Please note that the And operator is forced in case a string preceded by a minus sign is used Example Quartz beta The search results will give all the quartz except those named fB quartz Other database filters Select the Use other filters check box to display the other database filters and define those of choice See Section Database Filter on page 63 for their description Starting a Search Run Click List to start the search The duration of the search depends on the number of patterns to scan At completion the results are displayed in the Candidate List tab Search Results The results of the search are displayed in a table in the Candidate List tab See Section
126. placement error based on the goniometer radius The radius can be changed directly in the Properties table of the scan x ray DA SA x h gt gt E sample surface Fig 45 Sample displacement error 1 Select the scan of interest either in the data tree or in the 1D view 2 Right click to display the related menu and then click Tool Click Displacement in the submenu the Displacement dialog box will be displayed Displacement Quartz raw 1 x 0 25 Max Default 0 Displacement abi Use the slider to adjust the Displacement the ghost line shows the resulting line If Cs E25 the amplitude of the slider is too small use the Expand Interval button If the Expand and precision of the slider is too low use the Reduce Interval button Click the Default dentes Interval button to return to the default parameters uttons 4 Once the result satisfactory e Append the modified scan to the document click Append e Replace the original scan with the modified scan click Replace i NOTE X offset and displacement errors are difficult to distinguish from one another especially for scans measured below 90 20 There is no disadvantage for phase analysis using the X offset treatment to correct an error caused by a sample displacement However it is unsuitable for crystallography in fact none of these corrections should be used for crystallography because most crystallography software can refine similar corrections
127. r 8 Normalizing scans 94 Open File menu 6 Open button Toolbar 8 Opening Eva documents 34 Operations on scans 58 Page Setup 131 Panels automatic hiding 30 docking 27 hiding 27 making float 29 Paper orientation 21 Parts 133 Pattern changing of wavelength 104 complex 142 creating a DIF pattern 3 80 d x By 102 definition 3 DOC M88 EXX200 V2 09 2011 User Manual making a list of peaks from a 105 reference pattern 3 Search Match 101 semi quantitative analysis 111 simple 142 Tune cell 103 PDF database 48 Peak creating a list of peaks from a pattern 105 definition 4 Peak list Search Match 123 Peak search 80 peak width 146 PIP view 40 Powder Diffraction File PDF definition 3 Print preview 128 Print preview File menu 6 Print preview button Toolbar 8 Printing 128 Printing settings 130 Profile fitting and background treatment 144 and KA2 stripping 149 to compute a area data 4 Properties tab Settings 53 Redo button Toolbar 8 command 6 Reference pattern definition 3 Re scaling the current scan 93 Save File menu 6 Save As File menu 6 Save button Toolbar 8 Saving Eva documents 34 Scale X 2Theta d 1 d 36 Y counts cps 36 Y Lin Sqrt Log 36 Scan Automatic Search Match 69 changing the Goniometer Radius 55 86 definition 3 import Scan File command 6 importing a 33 importing several scans 34 properties 55 re scaling the current scan 93 Search Match 59
128. r Manual Performing a Search Match Operation on a Pattern To perform a Search Match operation on a pattern 1 Select the pattern of interest either in the data tree or in the 1D view 2 Click Search Match pattern in the Data command panel right click click Tool in the menu which appears and then Search Match pattern in the related submenu The Search Match pattern dialog box is displayed as follows Search Match pattern PDF 00 001 0649 x Rebuild Chemical ME ale Chemical Filter 0 Y Database hh ale Database Filter 0 v Database Rebuild needed Chemical Filter Database Filter Candidate List Selected Candidates Index Source ID Quality Status I lcor Mineral Name lt FF gt Group Duplicates 4 4 gt b Criterion 2 Neutral x 2 Th Window 0 16 2 Match Search Match Search by Name Filter Lists Fig 49 Search Match pattern dialog box Candidate List tab When searching for a pattern on a pattern there is no natural error window as in the case of a scan The 2 Th Window field is the error window The default error window is 0 16 0 16 See Performing a Search on a Scan on page 59 for a detailed description of the tab and its usage NOTE The Search Match scan tool is available for a list of patterns the search will be performed on the parent scan DOC M88 EXX200 V2 09 2011 101 User Manual EVA Performing d x By d multiplied by on a Pattern This op
129. r the element list is also available Select the Element List of interest and look at the Element List Property table Name Name of the element list Can be edited Legend Legend used to characterize the data Elemental Analysis Results Oxide When the Oxide option is checked then The oxygen is ignored in the patterns formulas The other elements are considered to be present and linked to oxygen as in the most common oxides found in geology for example Fe20 for the iron The elements that never or rarely form oxides such as the halides or the rare gases are left in the elemental form The concentrations of these oxides are displayed Oxygen Imbalance SQD When the Oxide option is checked then The concentration in oxygen can be calculated in two ways from the formulas of the patterns or from the formulas of the oxides The difference between these two values is called oxygen imbalance Here the value is calculated from the SQD results Oxygen Imbalance XRF When the Oxide option is checked then The concentration in oxygen can be calculated in two ways from the formulas of the patterns or from the formulas of the oxides The difference between these two values is called oxygen imbalance Here the value is calculated from the XRF results Sum Concentration Sum of all concentrations given in the SQD column SQD Sum Concentration Sum of all concentrations given in the XRF column XRF Children Columns Dat
130. r weak can be contained in the computed background Thus all relevant information is preserved Note that the background subtraction does not only flatten the scan but it also defines the level of the noise and thus allows the Search algorithm to determine which part of the scan contains a significant signal and which part of the scan contains only noise Please note that other pre treatments such as the Ka2 stripping or smoothing are neither necessary nor desirable General Algorithm Implemented in EVA Search Match Instead of using a list of only d and Fs EVA Search Match uses the entire scan after removal of the background EVA Search Match compares each reference pattern with regions of the unknown scan considered as null intensity when searching Patterns whose lines fall in these regions tend to be rejected Computation of the Figure of Merit FOM of Each Potential Candidate During the search potential candidates are selected from the reference database in accordance with user set parameters and the declared filters These parameters and files are set in the EVA Search Match tool box A Figure Of Merit FOM is calculated for all potential candidates having at least one line falling in a region of non zero intensity The traditional DIFFRAC FOM where the lowest value was the best value has been replaced by a new value The new value is 100 for a dummy stick pattern that explains perfectly the unknown scan As a result th
131. raphy Open Database COD DIFFRAC EVA now supports a reference pattern database derived from the free of charge Crystallography Open Database COD for phase identification This reference pattern database contains d l patterns calculated from crystal structure data taken from the Crystallography Open Database which integrates crystal structure data published by the IUCr journals the American Mineralogist Crystal Structure Database AMCSD and other sources The COD is distributed with DIFFRAC EVA To use it as reference database install it and select the Crystallography Open Database box in the Default Filter databases list User Databases If the user has a set of reference patterns obtained from his own acquisitions he can create a database called User Database see Creating a User Database on page 107 The User databases will also be listed in the Default Filter databases O NOTE DIFFRAC EVA generally supports phase identification using several databases simultaneously However the current license policy of ICDD does not permit its databases PDF and results generated from its databases to be combined with other non ICDD databases Accordingly DIFFRAC EVA allows simultaneous searches on e the COD reference databases and any user reference databases e all PDF2 and PDF 4 databases and any user reference databases Simultaneous search on any PDF reference databases and the COD reference database is NOT supported attempts to d
132. reating Captions on page 45 for more details Bottom display Display preview for the bottom axis 22 DOC M88 EXX200 V2 09 2011 EVA User Manual Column view Property Printable Select the Printable check box if the selected view should be printed Paper Orientation Paper orientation portrait landscape or default If the default option is selected the paper orientation chosen in the print preview will be applied to the view Paper Full Width Select the Paper Full Width check box to force the use of the paper full width when printing Font Header The font header in the Font dialog box displayed by clicking the Browse button can be customized This can also be done using the fields described below Select the desired font in the drop down list Enter the desired font size Select the desired size unit Select True in the drop down list to set the text in bold Select True in the drop down list to set the text in italic Strikeout Select True in the drop down list to strike out the text Select True in the drop down list to underline the text Font Row To customize the font row displayed in the Font dialog box click the Browse button or use the fields described above Vertical Table Select the check box to permute columns and rows The properties of the object list are then listed vertically and the objects horizontally The resulting table can be viewed in the print preview view o o S DOC M88 EXX200 V2 09 2
133. ror on Displacement Error page 86 58 DOC M88 EXX200 V2 09 2011 EVA User Manual Performing a Search on a Scan Performing a Search Match Operation Description The search is performed on the background subtracted scan It is not necessary to perform the subtraction as it is done automatically at scan import Select Original Background in the properties of the scan it is the default to see the background as a dash line and to correct it with the Scan Background tool if necessary Furthermore the selected patterns will be displayed as sticks based on this background in this display mode This is usually more convenient than that which is based on the horizontal axis as is done when the background subtracted scan is displayed To perform a Search Match operation on a scan 1 Select the scan of interest either in the data tree or in the 1D view 2 Click Search Match scan in the Data command panel right click the current scan click Tool on the menu which appears and then Search Match scan on the related submenu The Search Match scan dialog box is displayed as follows Search Match scan Quartz raw 1 x Chemical ale Chemical Filter 1 v Database ale Database Filter 1 v Database PLU2009 291440 After Filters 213504 Chemical Filter Database Filter Candidate List Selected Candidates Index FOM nM Mtc Source ID Quality Status I lcor M 1 108 4 2 18 106 PLU2009 PDF 04012 0490 In
134. s Please note that the angular limits of an area or a peak location can still be edited However if the angular limits of an area or peak location are changed directly in the properties table it is necessary to use the view which displays the original wavelength of the data There is no similar problem with graphical input since the software performs the angle projections and stores the values for the original wavelength There is also no problem in case of peak search or graphical insertion of peaks In practice it is better to refrain from using views made with modified wavelengths for purposes other than comparing data measured at different wavelengths DOC M88 EXX200 V2 09 2011 57 User Manual EVA List of Scan Operations Here is the list of operations that can be performed on scans To CN Perform a Search Match Section Performing a Search Match Operation on page 59 operation Perform an Automatic Section Performing an Automatic Search Match Operation on Search Match operation page 69 Perform a Search by Name Section Performing a Scan Search by Name on page 71 operation Perform a Search by Number Section Performing a Scan Search by Number on page 78 operation Perform a Background Section Performing a Background Subtraction on page 79 Subtraction Perform a Peak Search Section Performing a Peak Search on page 80 operation Correct the Sample Section Correcting the Sample Displacement Er
135. s there is no natural error window as with a scan The 2 Th Window field is the error window The default is 0 16 0 16 See Performing a Search on a Scan on page 59 for a detailed description of the tab and procedure DOC M88 EXX200 V2 09 2011 123 User Manual EVA Creating a DIF Pattern from a Peak List The user can create a DIF pattern immediately after the peak search or from a list of selected peaks To create a DIF pattern immediately after the peak search see section Performing a Peak Search on page 80 To create a pattern from a list of selected peaks 1 Select the list of peaks 2 Click Make DIF in the Data command panel right click the selection to display the peak list related menu Click Tool and then Make DIF After it has been created the DIF pattern is appended to the pattern list 124 DOC M88 EXX200 V2 09 2011 EVA User Manual Working with Levels Levels pertain to a scan list since they can be useful only on multiple scans while displaying a 2D view the iso intensity curves or contours corresponding to the intersections of the levels with the scans are drawn in a view where X is the scans axis and Y the scan number in the set of multiple scans It can prove convenient to create the levels on the 1D view so as to see the intersections of these levels with the scan 3 S O a e 3 a ps z Z S amp iD eN 1 N Be a i a o 44 8 44 9 45 45 1 1D view wit
136. s likely to fit the observed background If a smoothing was performed before background subtraction or if the data are not obtained by powder X ray diffraction e g neutron diffraction or synchrotron radiation diffraction then the statistical law is no longer valid and the Threshold n must be adjusted The Curvature is the main parameter of the background computation It must be adjusted if there are background humps in the scan to fit the humps There is no requirement to adjust the Curvature if there are no background humps The background curve must cross the background noise as close as possible to the middle This is usually achieved without adjustment as long as the data have not been treated for example for smoothed data reduce the Threshold and find its optimal value with a few trials The major strength of the DIFFRAC method is to ensure that no peak of the scan even if it is very weak is below the background curve The algorithm is therefore fully satisfactory for EVA search match There are two drawbacks e Intensities of broad lines are often slightly reduced e The background curve is made of parabolic arcs the nodes between 2 arcs are not a realistic description of the physical phenomena which results in local inaccuracies Do not use the background subtraction to prepare profile fitting data because profile fitting itself computes a more accurate local background If a global background method is required because pr
137. s method can be used Prerequisites a The patterns used may not have a Io coefficient However the qualitative information creas oe can be useful To force the calculation of the concentrations even when the pattern has Settings dialog box NO leor coefficient check the Use 1 for the unknown I Ic option in the Settings dialog box Database tab see section Database Tab on page 47 A user value that will be used by EVA for this pattern see section Properties on page 98 can also be entered 112 DOC M88 EXX200 V2 09 2011 EVA User Manual If the result of the elemental analysis is the SPECTRA Results database make sure that the following preconditions are fulfilled The EVA user must have the Read Write Create and Delete permissions on the directory where the Measure MDB is placed usually C SPECPlus Databases on the computer connected to the spectrometer This is mandatory because the Microsoft Jet database engine that is used creates a temporary LDB file The database itself can be read only for the EVA user re To set the location of the Results database to EVA Access to the In the Settings dialog box go to the XRF tab Settings dialog box Choose the SpectraPlus database option ran Use the Browse button to locate the database It may be located on a remote Browse button computer through the local network LAN lf same computer is used for both XRF and XRD evaluation EVA automatically retr
138. se Filter 1 v Database PLU2009 291440 After Filters 70463 Chemical Filter Database Filter Candidate List Selected Candidates Index Source ID Quality Status I lcor Mineral Nan Group Duplicates Malal lia SAMA A Names And Use and for partial names e g BO HMITE parenthesis for authors e g Or BOGUE cant brodats for formulas a Caco3 dash to negate the result e g QUARTZ BETA Use Filters v List Search Match Search by Name Filter Lists Fig 40 Search by Name tab DOC M88 EXX200 V2 09 2011 71 User Manual EVA Search Parameters The search can be performed either by Compound name for example quartz Author name for example Lauer Chemical formula for example Fe304 Several strings can be used at the same time In this case spaces must be inserted as separators The strings are interpreted according to the And Or operators The And operator gives the intersection of all results sets for each string The Or operator gives the union of all result sets Examples with the And operator Corundum The results include the compounds with impurities in Al2O3 Corunduml Al203 Results are limited to Corundum whose formula is Al203 or equivalent Examples with the Or operator PbO PbO2 Results include all the files corresponding to each formula The choice of the operator is always applied to all the strings defined Rules for all the strings Forbidden characters ar
139. sents the same phase without the solid solution effect or with a different effect The less symmetric the crystal is the more parameters are to be adjusted If the effect of the solid solution on the parameters is known the operation can be simplified For example a user may know that there is compression on direction a and an expansion on direction b and c for a given orthorhombic phase To change a cell parameter 1 Select the scan of interest either in the data tree or in the 1D view 2 Right click the selection to display the context menu and then click Tool Click Tune Cell in the submenu the Tune Cell dialog box will be displayed Tune Cell PDF 04 0 12 0490 x a v System Hexagonal Default 4 963413 Max Show All v a See 4 91426 Width AllSticksindexed Filter lt 55 2 eee eee ee ee eeeeeeeeeseeeeeeeeeeeseeseseseseees 4 865127 Min Replace Append nro srrsrrsrrrrsrrrrnrarrrrssss rs 3 Select the parameter of interest in the drop down list Move the slider up or down to adjust the cell parameter The ghost provides a e st graphical representation of the modified pattern If the amplitude of the slider is too Expand and small use the Expand Interval button If the precision of the slider is too low use the Reduce Interval Reduce Interval button Click the Default button to return to the default parameters buttons A filter can be set to remove small lines 5 Once the result is satisfactory the following options c
140. splay the view itself e select the scan s to be displayed in the extended view and check the Extended check box in the corresponding Scan Property table To change the scale in the extended view click it and drag up or down to zoom in or out i NOTE This is the only way to display and print curves with negative values i NOTE The extended view is automatically displayed for the statistical error and the subtract tools in case there are negative values in the result The result scan is visible only in the extended view property Visible No and property Extended Yes e Waterfall view HEN f E f o y qee D 4 KS UNS 5 E So Se SS See ee O q A AS 5 gt a a 44 9 4 45 1 A waterfall view of a list of scans can be displayed by selecting the Waterfall display check box in the View Property table To zoom proceed as usual but select the zone of interest in the shadow representation at the back By clicking on the X axis or the Y axis a scroll bar can be displayed which permits the user to move through the view DOC M88 EXX200 V2 09 2011 11 User Manual EVA e View toolbar ines cont tre A ii ae a The view toolbar gives access to graphical tools lt is displayed by default It can be hidden or the position can be changed top right left or bottom by selecting the corresponding option in the View Property table 2 Theta v To select the X scale unit FS Y scale project
141. t computing the displacement 86 DPRD format 48 DQuant performing an area computation with 4 DSRD compiler 135 Duplicates patterns 64 Edit menu 6 Elemental analysis 112 Enhanced method 145 Eva document creating Eva documents 33 opening an 34 saving an 34 Exit File menu 6 Extended view 11 Figure Of Merit 142 File menu 6 Filter list 63 74 FOM 142 Footer 132 Fourier and Strip KA2 149 cutoff parameter 82 expansion factor 82 how to perform a Fourier smoothing 83 power spectrum 82 Fourier smoothing 82 Ghost setting the Ghost line color 52 Ghost line Settings 52 Graphical view creating a 14 19 Grid transparency 20 Group duplicates option 64 Header 132 Horizontal grid 20 DOC M88 EXX200 V2 09 2011 EVA ICCD RDB Databases command Help menu 7 ICDD 3 ICDD Database Licences 32 Import a raw file button Toolbar 8 Import scan File menu 6 Importing a scan file 33 Intensity map 22 Isostructural phases 142 Isotypes definition of 142 Legend displaying the 38 properties 21 Levels automatic 126 creating 125 definition 4 properties 127 License 137 Lin Y scale 36 List button 73 Ln button Search 62 Log Y scale 36 Make DIF button Toolbox 80 from a peak list 124 Make Peaks Pattern 105 Match button 64 Menu Bar 6 129 Merging description of the Merge algorithm 92 several scans to a single scan 91 Minimizing a tool dialog box 44 Navigation bar 6 New File menu 6 New button Toolba
142. t data to import in the SpectraPlus database The measurements can be filtered three different ways The user can access the filter settings by clicking on the corresponding fields 114 DOC M88 EXX200 V2 09 2011 EVA User Manual Sample name Sample names All specimen Specimen that match the following name B 100 Specimen from the following list Exact match BX 100 Almost exact match BX 100 Partial match BX 100 Filter Description All specimen No sample name filtering Selected by default Specimen that match the following Type in the name of the sample which is being sought name The wildcards stands for any character string included the empty string and stands for any single character can be used Specimen from the following list Select a sample in the list Exact match scan name EVA displays the measurement whose sample name is the same as the current Scan name Almost exact match scan name Same as above but spaces commas dashes are ignored Partial match scan name Same as above but less restrictive Measurement method Filter Description All No measurement method filtering Selected by default Similar to Type in the name of the measurement method The wildcards stands for any character string included in the empty string and stands for any single character From list Select a measurement method in the list DOC M88 EXX200 V2 09 2011 115 User Manual EVA
143. terium and Ln for undetermined lanthanides and actinides As a consequence the table is no longer a genuine periodic table The table takes into account all the chemical symbols to be found in the PDF D is forbidden in red by default since it is likely to be the wish of most users to eliminate phases that include deuterium Ln stands for one or more unspecified lanthanides or actinides in the corresponding phases Click the Lanthanoids Actinoids button to exclude all the lanthanides and actinides including the patterns containing Ln NOTE Some database patterns have no chemical formula Therefore they appear only when all elements have not been tested i e all boxes are gray When only one box is red or green these patterns do not appear except in one case when D is red 62 DOC M88 EXX200 V2 09 2011 EVA User Manual Database Filter Click the Database Filter tab to access it Chemical Filter Database Filter Candidate List Selected Candidates 1 Database Filter Value Candidates V PDF 4 2009 RDB y Quality Marks 1 Subset List Y LIST1 70463 iv Element in Formula Y Density 1 Exclude List LIST2 9 v LIST3 13 Fig 32 Database Filter tab The available databases are listed on the left The Subset and Exclude lists when available are also listed see section Creating Database Filter Lists on page 74 The number between the parentheses indicates the number of patterns in the
144. the action of the Edit Redo CTRL Y Undo command Cut the selected object s CTRL X and moves it to the clipboard Copy the selected object s CTRL C to the clipboard Paste the content of the CTRL V clipboard jects o Delete the selected object Show Hide the Data Tree View Data Tree Panel F2 Panel Show Hide the View Tree View View Tree Panel FS Panel Show Hide the Data Property View Data Property F4 Panel Panel Show Hide the View Property View View Property F5 Panel Panel Show Hide the Data View Data Command F6 Command Panel Panel Show Hide the View View View Command F7 Command Panel Panel Display information about the Help ICCD RDB databases and licenses Databases Display the Settings dialog Help Settings box DOC M88 EXX200 V2 09 2011 U U O O Ea 2 8 EIA a re T D A B WY S r bo f 00 a La 4 EVA User Manual View Window This window groups all the views column views as well as graphical views or DB views Each view has its corresponding tab when they are stacked on each other Click a tab title to display the corresponding view To remove a view from the display click the Close button EJ in the corresponding tab heading 1D View E E Column View E Visible Icon Color Index Name Parent Scan Caption Angle dValue Intensity Intensity hkl Y Y MN Black 1 Peak 1 PeakList 12 Quartz raw 1 INT 20 817 0 000 47909 0 000 n a Y i E Black 2 Peak 2 P
145. the results are listed in the Candidate list tab The Group duplicates option The integration of the Structure patterns to the PDF database introduces many duplicates These are different patterns corresponding to the same phase To group patterns in the search results select the Group duplicates check box To display the grouped duplicates click on the plus sign preceding the first candidate EVA checks the patterns that have very similar powder patterns and the same chemical composition or the same mineral name and marks them as Duplicate Only the first part of the name is checked up to a comma a dash or a space 64 DOC M88 EXX200 V2 09 2011 EVA User Manual Search Results The results of the search are displayed in a table in the Candidate List tab Search Match scan Quartz raw 1 tJ Chemical ale Chemical Filter 1 Database PLU2009 291440 After Filters 213504 Chemical Filter Database Filter Candidate List Selected Candidates w Database ale Database Filter 51 Index FOM nM Mte Source ID Quality Status Iflcor Mineral Name Formula vii 1 1084 2 18 106 PLU2009 PDF 04 012 0490 Indexed Primary 3 02 vi Quartz Low Si 02 2 1072 3 18 108 PLU2009 PDF 01 070 7344 Star Primary 3 05 Y Quartz Si 02 3 101 3 5 18 106 PLU2009 PDF 04 007 0522 Blank Primary 1 04 Y quartz a Fe doped brown syn Si 02 4 914 0 20 109 PLU2009 PDF 00 046 1045 Star Primary 3 41 Quartz syn i 02 5S 913 0 2 70 PLU2009 PDF00 048 1945
146. ti selection and then click Tool in the context menu Click Merge in the Tool submenu The resulting scan is displayed in the graphical view and added to the scan list in the data tree The resulting scan is given the name of the first selected scan The properties of the resulting scan can be accessed the same way as the properties of the original scans DOC M88 EXX200 V2 09 2011 91 User Manual EVA Description of the Merge algorithm The slave scan is multiplied by a scaling factor Therefore the average intensity over the shared region is the same as in the reference scan If the step size is different in both scans the slave scan is resampled interpolated to have the same step size In the shared region there is a smooth transition between scans I ptIyt 1 p lp where p is the proportion of scan A The proportion varies from 1 to 0 If the scans are displayed in counts the Cps are converted using the step time of the reference scan Before merging After merging Fig 46 Merging algorithm Y scale in counts per second Cps 92 DOC M88 EXX200 V2 09 2011 EVA User Manual Re Scaling the Current Scan To compare two scans it is useful to re scale one of the scans To do this multiply the scan by a given factor or by adding an offset value to it To multiply the current scan by a given factor 1 Select the scan of interest either in the data tree or in the 1D view 2 Right click to display the relate
147. tion permits simulation of a pattern with an increase or decrease of the lattice parameters due to a solid solution formation The d values are multiplied by the same factor simulating an isotropic dilatation factor gt 1 or contraction factor lt 1 To multiply d values by a factor 1 Select the scan of interest either in the data tree or in the 1D view 2 Click d x by in the Data command panel right click the selection to display the context menu and then click Tool Click d x by on the submenu the d x by dialog box is displayed d x by PDF 01 070 7344 ES E T iii Default fa d MultipiedBy s s 3 Use the slider to adjust the d Multiplied By factor The ghost provides a graphical t aoe representation of the modified pattern If the amplitude of the slider is too small use the Expand Interval button If the precision of the slider is too low use the Reduce apane ano Interval button Click the Default button to return to the default parameters Reduce Interval buttons When the result is satisfactory e Append the modified pattern to the document click Append e Replace the original pattern with the modified pattern click Replace i NOTE A factor of 1 005 is significant 1 05 is very large 102 DOC M88 EXX200 V2 09 2011 EVA User Manual Anisotropic Deformation of a Pattern by using the Tune Cell operation The goal is to match a scan that shows solid solution effects with a Pattern that repre
148. trait Landscape __Margins mm Top 25 4 Left 25 4 Bottom 25 4 gt Right 25 4 2 Setting Description Select the paper size in the drop down list Orientation Select the paper orientation either Portrait or Landscape This will be applied to the view only if default is selected for the paper orientation in the View Property table Margins Choose the margins values in mm L NOTE A report is composed of one or several report parts Each part corresponds to a view in EVA The orientation of each part can be configured individually in the View Property table so that the graphics are in landscape mode while the tables are in portrait mode Additionally a part of the report can be set to default In this case when the paper orientation in the Parts tab is changed all report parts that have been set to default will be changed However the parts that have been explicitly set to landscape or portrait will not be changed DOC M88 EXX200 V2 09 2011 131 User Manual Header Footer tab Page Setup Header Footer Parts Watermark Never First Page Always Al Al Al La Edit Edit Edit Footer _ Never gt Always 2a CCEA 2 7 ss K E Edit Edit Edit To define a header and or footer for a document 1 Select one the following options e Never No header or footer will be printed in the document e First Page The header will be added only to the first page of the document e Always The
149. ts the default values the default tool positions and the default column configurations Property Reset default values To return to the default properties Reset tool positions To reset all the tool and panel positions to their default positions Reset column configurations To return to the default column configuration 54 DOC M88 EXX200 V2 09 2011 m VA User Manual Working with Scans Scan Properties The user can view and modify the scan properties in the Scan property table The properties are described in the tables below Legend Legend used to characterize the data See section Creating Captions on page 45 to customize the legend Attributes BA A Visible Click to clear the Visible check box to remove the current scan from the graphical display Select the check box to display the current scan Choose a color for the display of the current scan Line style Choose a line style Display Choose to display either the line the markers or both Marker color Choose a marker color Use the transparent color for the color of the scan Samme O Meas Conditions o Goniometer radius Goniometer radius with which the current scan has been measured The goniometer radius is taken into account for the correction of the sample displacement error This value can be changed interactively DOC M88 EXX200 V2 09 2011 55 User Manual EVA CN envionment o o o O Humidity Relative humidity when us
150. ttern or estimated by 1 and the height of the patterns Y scale are adjusted to the Scan The semi quantitative results are displayed in the S Q column of the Pattern Column view To retrieve the results of a chemical analysis 1 Click Import XRF Results in the data command panel right click the scan of interest and click Import XRF Results in the pop up menu The dialog box that is displayed depends on the source of the chemical analysis result User selected file EVA displays the Open an XRF results filename dialog box Select the file that contains the results and click the Open button Current Temp_c dat The dialog box is not displayed The results are automatically retrieved SpectraPlus database EVA displays the Select measurement data to import dialog box Select measurement data to import MAY Displaying 23 results Name Evaluation Date TUSS M3 10 POETES 1US8 M2 10 10 02 2003 20 29 IUS8 M1 10 10 02 2003 20 17 ce021003 07 01 2003 11 25 EO23100 ASQ 24 10 2002 15 58 E023100101 05 11 2002 15 33 E023100401 05 11 2002 16 25 E023100401 05 11 2002 16 39 E023100401 08 11 2002 13 53 E023100101 24 10 2002 15 37 E023100 12 08 2002 15 27 BX395 02 07 2002 13 22 Name Concentration MES 45 903 9 783 _ 2 769 1 524 1 383 1 325 0 585 0 204 0 131 N 104 333I333333333t Sample name BX100 Measurement method all Evaluation time all Reset Fig 52 Selecting measuremen
151. uality S Star Status P Primary w100 Auto l Icor 1 04 System Anorthic triclinic E lt om gt Fig 34 Selected Candidates tab The candidates are listed in the Selection list The data corresponding to the selected candidate are detailed in the Details table Scale of the pattern Y Scale 212 Max Residu r 106 Actual 0 01 Min 100 Auto Fig 35 Adjusting the Y Scale Adjust the scale of a pattern with the Y Scale slider manually when necessary The Auto button makes it possible to reverse to the automatic scaling after an unsuccessful manual adjustment The auto scaling algorithm is based on all the lines with more than 10 relative intensity Please note that a manual adjustment will still be required in most cases but should prove faster when starting from auto scaled patterns Clicking the 100 button scales the pattern to give the highest height of the scan to the 100 line of the pattern DOC M88 EXX200 V2 09 2011 67 User Manual EVA Residu Y Scale 9 5 Max Residu 0 1 y FWHM 0 05 Min Apply Reset Fig 36 Preparing a residual scan Minor phases are often difficult to identify because the patterns corresponding to the major peaks have a better position in the list It is possible to exclude previously explained regions in order to increase the weight of the unexplained regions The minor phases are then more likely to be identified When some phases have bee
152. uality pattern with indexed lines Blank Pattern not meeting the Star Indexed or Low Precision criteria Star High quality pattern Calculated Pattern computed from single crystal structural parameters Rietveld Pattern resulting from a Rietveld refinement Hypothetical Pattern calculated theoretically from an isostructural compound Prototyping Quality given to patterns which structural data was assigned by an editorial action of this Linus Pauling File not recovered from the primary literature This quality mark is specific to PDF 4 Rejecting low quality patterns can reduce the number of duplicate patterns in the list allowing a better diversity in the products listed A good quality pattern is obtained from a refined or theoretical product Therefore a low quality pattern may be closer to the user s own product and therefore be listed at a better place Status The pattern statuses in the PDF databases are described in the following table They have been assigned by the PDF editorial board Description Pattern recommended by the PDF editorial board Alternate Pattern of reasonable quality which has been flagged as a duplicate of a primary pattern Deleted Pattern which has an improved replacement a primary pattern Its use is not recommended by the PDF editorial committee Starting a Search Run Click Match to start The duration of the search depends on the number of patterns to scan usually a few seconds At completion
153. uce Interval button Click the Default button to Reduce Interval return to the default parameters buttons 4 Once the result is satisfactory e Append the modified scan to the document click Append e Replace the original scan with the modified scan click Replace It is possible to enter an offset value directly in the Y Offset field of the Scan Property table DOC M88 EXX200 V2 09 2011 93 User Manual EVA Normalizing Scans There are three different ways of normalizing scans using EVA The scans can be normalized to share the same maximum intensity to share a common point or to share all points of a scan All the scans displayed in the graphical view will be normalized To normalize the scans at one position 1 To normalize the scans right click at the chosen position in the graphical view The context menu will be displayed 2 Click Normalize all visible scans 3 Click Normalize at position 2Th CPS in the related sub menu To normalize the scans at the maximum intensity 1 Right click at the position in the graphical view to be normalized The context menu will be displayed 2 Click Normalize all visible scans 3 Click Normalize at Max Intensity CPS in the related sub menu To normalize the scans on a scan 1 Right click the scan of interest The context menu will be displayed in the graphical view 2 Click Normalize all visible scans 3 Click Normalize on Scan in the related sub menu
154. ulated Primary Carbon Group Duplicates wo 4 pb Mm Matched 41930 213504 Candidates in 50 9 s Search Match Sus Faas Fig 33 Search Match scan dialog box shown with results The bottom user interface elements are hidden All items are described below Rank number of the given pattern during the search run Figure Of Merit the higher this number the better the match Patterns are sorted by decreasing figures of merit FOM Number of reference pattern lines matching the unknown in the displayed range Number of reference pattern lines not matching the unknown in the displayed range Name of the original database Pattern number in the database Pattern status l Icor is the ratio 7 between the intensities of the strongest line of the compound of interest and the strongest line of corundum both measured I Icor from a scan made of a 50 50 mixture as stored in the PDF database Mineral compound or not Compound name as written in the database Chemical formula DOC M88 EXX200 V2 09 2011 65 User Manual EVA Button Description S a To go back to the top of the list To display the N previous patterns N is the number of patterns currently displayed PES To go back to the previous pattern in the list a To go to the following pattern in the list To display the N following patterns N is the number of patterns currently displayed To select a pattern in the list To remove a pattern fr
155. ult unit is Kelvin but you can specify Celsius or Fahrenheit Pressure Measurement pressure Normal pressure if left blank Default unit is kPa but you can specify Bar atm or psi Cell tab Lattice Crystal system Space Group Three dimensional space group symbol Hermann Mauguin notation SP Int tables Number of the space group from 1 to 230 as given in the International Tables for X ray Crystallography Number of molecules per unit cell Volume Cell volume in A Density Unit cell density in g cm Mol Weight Self explanatory a band c Unit cell parameters in angstroms alpha beta and gamma Peaks tab Interaxial angles in degrees gt List of the peaks DOC M88 EXX200 V2 09 2011 109 User Manual EVA Updating a pattern from a user database To update a user pattern 1 2 Select the user pattern to be updated in the data tree Click User Database in the data command panel right click the user pattern of interest and click User Database in the pop up menu The User Database dialog box will be displayed with the user pattern already selected in the Pattern ID field Modify the settings in the tabs on the left Click the Update ID button to apply the changes to the pattern Select the and Document check box to force the update of the pattern already present in the document Deleting a pattern from a user database To delete a user pattern T 2 110 Select the user pattern to be d
156. uto hide button 5 displayed within the panel s caption To show the hidden dock panel point to its label To deactivate the feature click the Auto hide button YA again DIFFRAC EVA User RepairUser Ele Edit View Panels Help LOA a DR a AA 40 50 8 70 2Theta LockedCoupled WL 1 541 Y scale projection Zoom Always Fit Top Zoom Add to Top in Taam Race Alwawe Tarn t _ Theta 2Theta View Property Fig 16 Clicking the Auto hide button 30 DOC M88 EXX200 V2 09 2011 EVA User Manual 2 DIFFRAC EVA User RepamrUser File Edit View Panels Help i 7 2Theta view Ej o i ao ae b ae 40 50 60 70 2Theta LockedCoupled WL 1 541 Theta 2Theta View Property Fig 17 Hidden panel s label Different Ways to Perform an Operation There are different ways to perform an operation e Click the object of interest either in the Data tree or on the graphical view Then click the desired command in the Data Command Panel e Right click the object of interest either in the Data tree or on the graphical view and click the desired command on the contextual menu displayed The ways to proceed will be detailed again each time an operation will be described The user can work with a 1D view only without any trees or panels All commands can be accessed by right clicking the object of interest i NOTE It is possible to perform an operation directly on a pattern se
157. val on which the Savitzky Golay filter is applied and on which the peaks are located by the second derivative method The range is from four to 56 times the step size The algorithm uses five to 57 data points centered on the desired point Ideally the peak width should be close to twice the peaks full width at half maximum FWHM value As a rule the acceptable values for data of reasonable quality range from FWHM to FWHMx4 The actual range of acceptable peak width values depends on data quality The FWHM of a peak can be computed with the Area tool see Section Computing Areas on page 88 Threshold This is the criterion which allows elimination of artificial peaks This is based on the comparison of the computed maximum with the middle of the chord joining the two inflection points on both sides of the maximum If p is the peak intensity at the computed maximum m is the intensity at the chord center and T is the threshold Peaks are accepted if Ip gt 1 TxJl If no treatment has been applied to the data and if it is X ray powder diffraction data the natural value for the threshold T is 1 The range is from 0 to 5 7 inflection tangents y Po Fig 57 Definition of parameters used for the threshold filtering 146 DOC M88 EXX200 V2 09 2011 EVA User Manual Computing areas The area computations are performed on an interval between two points called entry points These can be entered with the mouse Th
158. view is satisfactory click anywhere on the graphical view The PIP view is inserted into the graphical view and is by default linked to the corresponding zone in the scan S s s 3 o S z J 1O 3 2241 s E Oo o og o 2 25 23 235 239 4000 2000 AA 10 20 2 40 0 80 70 2Theta Coupled Theta TwoTheta scan WL 1 54060 Fig 22 PIP view inserted and linked to the original zone 40 DOC M88 EXX200 V2 09 2011 EVA User Manual Creating a VIP View To create a VIP vertical in place view 1 Click the VIP mode button on the view toolbar Ryp OF VIP mode button right click anywhere on the graphical view to display the context menu In the context menu click the VIP Mode command A VIP text box will open 2 Select the zone of interest the VIP view editor is displayed Counts 2000 3000 4000 1000 nana aaa aaa as T 2Theta Coupled Theta TwoTheta scan WL 1 54060 Fig 23 Creating a VIP view 3 Move the scale bar up or down to adjust the scale factor as you wish 5000 Counts 2000 3000 4000 1000 nana ooo gt 37 38 39 40 41 42 43 44 45 40 2Theta Coupled Theta TwoTheta scan WL 1 54060 Fig 24 Changing the scale DOC M88 EXX200 V2 09 2011 41 User Manual EVA 4 To insert the VIP view in the document click anywhere on the graphical view 000 4000 Counts 3000 2000 1000 anna aaa tn a n 37 28 29 40 41 42 43 44 45 46 2Theta Coup
159. x8 and x16 Fourier Smooth Quartz raw 1 x Limit deg 1 13 67188 Steps x1 v Power density dB Bandwidth deg 1 Filter The estimated power spectrum of the raw data usually exhibits a bend like an elbow On the left data are representative of the significant part of the signal low frequency range the flat tail in the upper frequency range represents high frequency noise usually not desired The frequency of the breakpoint expressed in number of data points per degree is directly related to the width of the narrowest peaks in the scan This depends on the sample and has an absolute limit for a given instrument configuration In some cases the scan appears to be distorted due to an oversized step even though the frequency cutoff is clearly lower than 1 step size In this case data expansion allows interpolation between steps and facilitates a smoother scan These points are computed to yield the only frequency limited curve through the original set of points Experience and theory suggest that the diffraction measurements are frequency limited Therefore the extra points can be considered reliable 82 DOC M88 EXX200 V2 09 2011 EVA User Manual Using Fourier Smoothing To use Fourier 1 Select the desired scan either in the data tree or in the graphical view 2 Click Fourier Smooth in the Tool list of the Data Command panel right click the scan and then click Tool in the context menu Click F
160. xt in bold Select True in the drop down list to set the text in italic Select True in the drop down list to strike out the text Select True in the drop down list to underline the text Dd DOC M88 EXX200 V2 09 2011 User Manual EVA Display Markers Select the corresponding check box to display the objects markers in the legend box Display Images Select the corresponding check box to display the objects images in the legend box Text Color as Object Select the corresponding check box if the text should have the same color as the object it is related to Border size in pixels Size of the border of the legend box in pixels modified afterwards Enter the desired size in pixels 2 D View CT SSCS Y axis Select the data to use to sort the scans on the Y axis in the drop down list Reverse Y axis Select the corresponding check box to reverse the order of the scans on the Y axis Tooltip Select the data to display for the Y axis in the tooltip Printable Select the check box if you want the selected view to be printed Paper orientation Paper orientation portrait landscape or default If you select default the paper orientation chosen in the print preview will be applied to the view We NN ICC Left Select the information to display for the left axis See section Creating Captions on page 45 Left display Display preview for the left axis Bottom Select the information to display for the bottom axis See section C
161. y in the Scan Property Table 96 DOC M88 EXX200 V2 09 2011 EVA User Manual Working with Patterns Importing a Pattern To import a pattern into an empty document use either the Search by Name or the Search by Number tool To do so 1 Click the New button to create a new document if necessary 2 Select the document node in the Data Tree 3 Click Search by Name or Search by Number in the Tool list of the Data Command panel right click the document node and then click Tool in the context menu Click Search by Name or search by Number in the Tool submenu 4 Proceed as described in sections Performing a Search by Name on page 71 and Performing a Search by Number on page 68 DOC M88 EXX200 V2 09 2011 97 User Manual EVA Properties Pattern properties Property Description Legend Legend used to characterize the data See section Creating Captions on page 45 to customize the legend Attributes Click to clear the Visible check box to remove the current scan from the graphical display Select the check box to display the current pattern Choose a color for the display of the current pattern Choose the information to display for the pattern Choose a line thickness Choose a marker image Choose a marker size Choose the view s in which the sticks should be visible Material O Compound name s as stored in the database Chemical formula SS VVV PPPP Reference pattern number SS source number

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