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Lambda Solutions Raman Manual

1. ALSIMA Data Ma Discriminate Default Exp Y Jc Isi ramandata tour predict chmcb cal Browse E A eadeni M 1 PLS 1 Default Experiment A 2 PLS 2 Default Experiment uo 7 r Prediction Message 3 PCR Default Experiment arse No errors Report 4 Discriminate Default Experiment PE f 3 m Spectrum and Residual Display V4 10 A ld Is p m Prediction Results for Item fi y Sample lcLSTRarnanDatalManualPredictiSarapl Calibration PLS 1 Default Experiment Match Yes Constituent Constituent Prd Yabe 0525 M Distance 0 508 Spec Residual 1 192679E F Ratio L557 F Test 0 753 Scores Test Pass Limit Tests Pass PPPP Residual Test Pass M Dit Test Pass Con Test Pass AN ee Passing an Existing Spectrum This option can be used on any spectrum displayed in the RamanSoft Analysis Window 1 From Spectrum Acquiring Loading group box choose Pass Existing Spectrum Type in the file path and name where you want the spectrum to be saved in SPC format from the opectrumPredict interface e g Sample2 SPC The user can also click the Browse button to conveniently browse to a desired directory to save the file Spectrum Acquiring Loading C Acquire New Spectrum e Pass Existing Spectrum IR amanD atash anual Predict S amplez SPC Browse Open Saved SPC File l Browse 2 Open a spectrum file from RamanSoft and
2. Library Hit Spectrum Selection y Hit Quality Chemical Name DRS RS1 3 UM 2006 06 26 58 Chapter 4 A Quick Tour e Repeat this procedure to acquire other library spectra Adding a Spectrum to the Library e Click on Library Management gt Add New Spectrum Browse to C LSI RamanData Tour Lib where the library spectra were saved Select the filename in GRAMS SPC format and click OK TC M 0 zx Look in C3 Lib Aaea j Fe My Recent Documents 6 Desktop My Documents e SE My Computer mm File name Acetone Open TE m Files of type SPC spc Cancel Places Open as read only 4 e The Select Library window appears Highlight the library where the spectrum is going to be added im Select Library xi OR Cancel e The spectrum is now added to the library On the top right section of the SpectrumSearch interface only a Row Status is shown e Repeat this procedure to add the rest of the spectra into the library DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour 59 Selecting and Viewing Library e From the main menu of SpectrumSearch module choose Library Management View Library e The Select Library window appears Highlight the library item C LSI RamanData Tour Lib tourlib lib Click OK m Select Library X OF Cancel Note For users who skipped Library Creation and had proceede
3. Intensity Use Mercury Argon Lamp Calibrate C Use Other Lamp O Intensity Calibration When Halogen lamp set click Calibrate Calibrate button Calibras i O Laser wavelength Calibration Current Laser W avelength 785102 nm When Cyclohexane f set click Calibrate button Calibrate Peak List 3 3 764 0 47 5 868 0 54 3 926 0 122 6 1962 0 131 4 4667 0 243 3 3743 0 365 8 2377 0 373 5 2366 0 460 5 992 0 586 4 145 0 588 0 164 0 1028 6 1954 0 1141 0 330 0 Save Pixel Number Spectrum Point Wavenumber 525 53 Intensity 19 Highlight or hold the left mouse button down in the Peak 10 Pixel column as shown below Wavelength Calibration Window X Input Calibration Points Pixel Lambda Pinel 3 25 r942 11 B88 Lambda Insert Delete Clear All and click on Delete button the extra peak 10 is then deleted from the Pixel column The next pixel value 588 which is the correct pixel corresponding to wavelength 866 794 nm is shifted up DRS RS1 3 UM 2006 06 26 92 Chapter 5 RamanSoft Basic Functionalities Wavelength Calibration Window X Input Calibration Points Pixel Lambda Pixel Lambda 1028 6 912 297 Insert 1141 d22 45 Delete na o ier o0 _Clear All 1555 11 12 13 14 15 16 175 75 17 18 13 z0 E 204 37 204 37 O E
4. 193 Princeton Instruments PIXIS V CCD Camera senes 193 User Manual and Troubleshooting lees enne nnne nnns 193 Buyers Responsibly saei addecy eate dco enda E DL dede uo we ameus ated tcu doc D aus 194 Single End User License Agreement and Warranty for RamanSoft ccoo 195 Software Limited Warranty uiid e ou ad 195 Contact Triformaltlon uso ec ee eden E Geel clans dido uoce gd de uelut ee 196 La Jo do ee PC O E en one esate ewes ee ceeeesetenee heres t ee sents 197 DRS RS1 3 UM 2006 06 26 vi This page is left blank DRS RS1 4 UM 2008 09 23 1 Introduction This document describes the operation of the Dimension Raman systems and the functionalities of its operating software RamanSoft Overview of Features The Dimension Raman Systems are high performance Raman spectrometer systems achieved through the integration of proprietary optics and unique software solutions The high sensitivity of its proprietary fiber bundle probe system and the high light throughput spectrometer combined with unsurpassed performance provided by Princeton Instrument TE cooled CCD yield the sensitivity and resolution needed to confidently use Raman to answer critical QA QC and analytical questions A Dimension P Raman System comes with the L SI Vector Raman Probe an internal sample cell for Dimension P1 Raman System and an External Sampling Module It is currently operated at 785 nm laser line Th
5. 176 Launching the Real Time Monitoring Module occcooccccoccnccoccnconoconnncncnncnnnoncnnnoncnnnnncnnonanonnnnnnnos 176 The Real Time Monitoring User Interface ccccooncnnccccncncononcnnononcnnconannnnnnncnnnnnnnnnnonanennnnancnnnnnos 176 The File MONU isoliert cede ME Mme dar eM ol sees M II MM de 177 DRS RS1 3 UM 2006 06 26 Contents V Booten TERR EN 177 jf ATP TRETEN 177 git CO tonal a alae oats eateteaeocsaernar 178 A A o A A E ebbe cU 178 The Configuration M Nnu cccccsseccccseeeeecceeeeeceeeeeeseeeeeeseeeeeesseeeeeseeeeeeseaseeeseaeeeesaaeseesaeneeeesaaes 178 Performing a Real Time Monitoring Measurement ooccccccnnccncnnccnnocnncnncnnnnnnnonanonnononcnnnnarononnanenoss 180 AO o c m 182 9 Virtual Ramal olt eerte nore uap ac reote ae ao lisina 185 Gr M cL 185 Using Vital Ramans OM asia te cseacteet id Dodo A ride etu sia dua Mana ELI DUREE 185 Appendix System Specifications 186 Appendix Il Mercury Lamp Peaks for Wavelength Calibration 187 Appendix lll The Maximum Peak of Cyclohexane for Laser Wavelength GalIDratloli 2 2 orici tfe ome eode tbe inea eub eere 191 Warranty amp Service acco teins sali 193 Bonis To Wa RETE E EEUU 193 Basic Limited One 1 Year Warranty cccccooncnccconncoconcnnncnncnnnnnannnnononnnnonanonnnnannncnnannnnnnnns 193 Basic Limited One 1 Year Warranty on Standard amp Optional Accessories
6. C Pass Existing Spectrum From RamanSoft C Open Existing SPC File Chemical N ame Cyclohexane Save Spectrum As File Name C ALSI RamanData Tour Lib Cycl Browse Spectrum Display Save Spectrum r Spectrum Search Spectrum Search Configuration Search Type Full Spectrum Search Algorithm Correlation X Peak Search C Text Search Cyclohexane Number of Hits 10 M HOI Type TypeRaw Type Scaled Start Search Ape eo Library Hit Spectrum Selection y Hit Quality Chemical Name DRS RS1 3 UM 2006 06 26 56 Chapter 4 A Quick Tour Note For users who want to skip the library creation procedure and instead go directly to search a library please proceed to section Select and View Library Creating a New Library e Create a subfolder Lib within the Tour folder C LSI RamanData Tour Lib e From SpectrumSearch main menu click Library Management Create New Library e Browse to C LSI RamanData Tour Lib and enter the name of the library TourLib Look in C3 Lib 8 e E3 My Recent Documents Desktop My Documents My Computer File name r ourLib y LY TNT Files of type fue lib y Cancel aces Open as read only e Now the library is created but empty The name of the library is displayed in the top right section of the SpectrumSearch user interface LibName
7. Clear Flag c The Clear Flag check box allows the user to clear any errors before re starting the SpectrumSearch module in the event the module crashes due to a run time error or any other error source Automation The automation function of RamanSoft allows the user to apply data acquisition processing analysis methods during the spectrum acquisition process Automation Setup Clicking on Automation Setup activates the System Automation Setup window where the user can activate various data acquisition processing analysis methods System Automation Setup X Acquisition Background Subtraction Data Processing Smoothing Normalization Background Removal Data Analysis Peak Identification Peak Area Default Cancel The Background Subtraction function allows the user to subtract a background spectrum from the spectrum data during acquisition Configuration of a specific Background Subtraction method can be achieved through Acquisition Setup Refer to the subsections Setup and Background under The Acquisition Menu section in this chapter for details The Smoothing allows users to apply a smoothing algorithm to the acquired spectrum Configuration of which smoothing algorithm to apply Adjacent Average Savitzky Golay FFT Filter can be achieved through the Analysis Algorithm Setup gt Smoothing tab page Refer to the subsection Algorithm Setup under The Analysis Menu
8. 2881 Hazard Dominicos Sl se CTC DRS RS1 3 UM 2006 06 26 Chapter 1 Introduction 5 Raman probe label S LASER PORT Caution VECTOR Raman Probe Laser Model RP785 S4 RP785 0002 Exposure Made in USA SIGNAL PORT Lambda Solutions Inc Waltham MA 02452 www lambdasolutions com Access panel label A DANGER Invisible laser AVOID EXPOSURE Before the laser power key switch on the Dimension P Raman unit is turned on one end of the laser fiber should be firmly attached to the laser aperture i e Laser Out port on the front panel of the Dimension P Raman unit and the other end should be firmly connected to the Laser Port of the Vector Raman Probe or of the Raman Microscope Adaptor Place the Vector Raman Probe in the internal sample cell or the External Sampling Module and make sure to close the lid Before operation make sure that the laser emission aperture is not pointing towards anyone s eye or onto any surface that may cause reflection into anyone s eye During operation avoid direct viewing of the laser beam or any specular reflection of the laser beam To lower the risk of injury to the eye make sure everyone in the room is wearing laser safety goggles while the laser is operating Turn the Laser Key to OFF position on Dimension P Raman unit if the laser fiber needs be detached or reconnected Detach or reconnect the fiber while the laser is on could injure people Do not remove internal las
9. DRS RS1 3 UM 2006 06 26 106 Chapter 5 RamanSoft Basic Functionalities 2 Click Acquisition Background The background spectrum is acquired and displayed in the Acquisition Window The following figure shows an acquired background spectrum from water in a glass vial Intensity 1600 1300 2000 1200 1400 Raman Shift cm 1 The user is asked whether to save this background into a file Background Save X Do You Want bo Save Background Data into a File w The user can click No to not to save the background or click Yes to save it into a file for future use for e g the saved background file can be used as Specific Background to be subtracted from other sample spectra See next topic on Acquire a Sample Spectrum with opecific Background Subtraction Saveas eee 21x Save In oS Manual da Dt E E CafFO206122028 1 Theo0205170515 1 ceclohexane0207103202 1 cyclohexaneded 103523 1 ceclohexane0207104031 1 Theo0205160526 1 Theo0205170454 1 Save as type Fam Spectrum File raw Cancel E 3 Put the sample of interest into the sample cell In the Acquisition Setup window set Sample Name Sample Info File Prefix Be sure not to change other acquisition parameters laser power CCD Configuration frame average that you set up for acquiring the background 4 Click Acquisition Acquire or click on Hog on the Acquisition Window Toolbar The background subtracted spectrum is displayed
10. Background Removal Algorithms Automatic C Semi Automatic C Method 1 e Method2 C Manual ClearforEachAcq Clear Bkard Intensity m Display After Background Removal C Do Not Apply C Background Removed Spectrum Only mee Close C Original amp Background Removed Spectra After Apply C Original Spectrum and Background Only e Original Background and Background Removed Spectra Intensity 1400 1600 1800 000 1200 Raman Shift cm 1 Spectrum Point wavenumber 298 93 Intensity 2420 Manual Background Removal The Manual background removal method gives users the option to perform background removal entirely manually DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 113 1 Onthe File View Window click on the filename on the Raw Data list to display the spectrum to be manually background removed in the Analysis Window 2 Click on Analysis Algorithm Setup Background Removal page tab or click on ES on the Analysis Window Toolbar and then click on the Background Removal page tab 3 Check the Manual radio button press Clear Bkgrd a previous background will appear if there is one in the buffer and click on the Apply button this clears any previous background from the buffer 4 Set the display option to Option 2 Background Removed Spectrum Only or any other display options except the option Do Not Appl
11. Fie Library Management Library Search The function of each menu is described in the following sections together with the Spectrum Acquisition and Search functions that can be configured through the SpectrumSearch interface The File Menu The file menu contains Save Search Results Print Search Results and Exit menu items File Save Search Results Print Search Results Exit Save Search Results This allows for saving the library search results as a text file Note that the search results are already automatically saved as a text file each time a search session is commenced The Save DRS RS1 3 UM 2006 06 26 Chapter 6 The SpectrumSearch Module 137 Search Results menu gives the user an option to save the file using any other filename location in addition to the automatically saved file Print Search Results This allows for printing the search results saved in the text file to a printer Exit This exits the SpectrumSearch module The Library Management Menu The Library Management menu contains all functionalities for creating and maintaining a library Library Management Library Search View Library Create New Library Add New Spectrum Delete a Spectrum Delete Library from List Add Library to List Library Creation Setup The Library Creation Configuration Setup window lets the user configure the parameters for creating a new library im Library Creation Configuration 5etup l mi x Data R
12. LCD Camera Parameter Setup X CCD Temperature Control LED Acquisition Speed Current Temperature O Demand Temperature 75 i CCD Integration Timer Control e Normal Speed Default Speed Better Signal to Nose Ratio E L Fast Speed Reduce Acquisition Overhead Time Camera Gain Settings Current Integration Time New Integration fi Seconds Time Seconds E Cancel CCD Temperature Control The temperature can be set as low as 80 C But for practical purposes and for the speed of cooling we suggest 70 75 C as the lowest target temperature CCD Integration Timer Control This permits the user to set the integration time over which a spectrum is acquired For most samples an integration time of 1 second provides a good spectrum CCD Acquisition Speed This lets the user choose Normal Speed versus Fast Speed At Normal Speed the CCD digitization rate is set at 100 kHz whereas at Fast Speed the CCD digitization rate is set at 2 MHz Normal Speed is the default choice for CCD Acquisition Speed it gives better signal to noise ratio but it imposes greater overhead time which is mainly caused by the CCD readout time which in turn is dependent on the digitization rate For Real Time Monitoring applications this overhead time will affect fast process monitoring An integration time of 50 milliseconds and above at 100 kHz yields acceptable linearity for
13. Wavelength Calibration f se Mercurp rgan Lamp l Calibrate C se Other Lamp O Intensity Calibration When Halogen lamp set click Calibrate button Calibrate O Laser Wavelength Calibration Current Laser Wavelength 85 740 nm When Cyclohexane set click Calibrate button Ealbrate System calibration is performed with the LSI Calibration Kit To do this the user needs to insert the Vector Raman Probe into the LSI Calibration Kit as shown below turn the adjustable aperture to allow highest but not saturated signal intensity vector Raman P robe Adjustable Aperture Calibration Kit Calibration Lamp Light In Wavelength Calibration The user can choose a Mercury Argon lamp to perform auto wavelength calibration or any other standard lamp to perform manual wavelength calibration with the Vector Raman Probe and the Calibration Kit Auto Wavelength Calibration 1 From the main menu choose System CCD Configuration to set the New Integration Time to be 1 second 2 Check Wavelength Calibration checkbox in the System Calibration window and check Use Mercury Argon Lamp radio button Press the Calibrate button 3 The program starts the acquisition of the mercury argon lamp spectrum and automatically identifies the mercury lamp peaks used for auto wavelength calibration DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities belts ui Calibration Peaks for Dimension P1 HR Raman a
14. c cccccssecccsseecseseeceseecseececsececeuecenauecesaseessaseeseaeeesueeeseaees 137 Library Creation SEUD ias 137 VION EIDA mr 138 Create NeW WIDELY ati 140 AO NEW SPECTUM casita ae seca E a E sae A a T a a aa a a S 141 Delete a Spectra ta ii as 142 Delete Library TOMIS Dao o ii id A a 143 Add Library TO BISE art sc 144 DRS RS1 3 UM 2006 06 26 Contents TheLibrary search Menores lr toi dido corola sede 145 5 PECTUM S EC e do NEUE 145 Acquiring a Spectrum for Library Creati0D cocoooncncccncccnccnoccnnonononnnnnnnncnnancnnononcnnnnnnrnnnonarcnnonanens 147 Spectrum Search Configuration ccocooncnccconccncononnncnnoncnnnnnnnononnnncnnnnncnnnnonrnnnnnnnrnnonnnrnnnnnnrnnnnnaninns 148 Acquiring Loading Spectrum for Library Searching cccooccncococcncccnocnncnnancnnonononnnonconcnnanonnnnonons 150 Acquiring a New SpectrUM ococccccocncccccnccoconococononononononnononnnonanonnnnnnonnnnnnnnnnnnonnnnnnnnnenannnnnnnnanas 150 Passing an Existing Spectrum from RamanSoft cooooccnnccocccccccnccncononcnnnnncnncnnnncnnonanennnnannnnnnas 152 Opening an Existing SPC File lseeeeessseeeeseeeeeneeeen nennen nnnm nnnm nnne nnns 153 Viewing Search esla A al 154 SpectrumSearch Troubleshooting sessi nnne 156 Library Already in the Library LiSt oooccoocccconcccccccnccnncnccnnnnnnnnnnnnncnnnoncncnncnnnnnrnnnnncnconnnnnnns 156 SpectrumSearch Application Already Started ooocccccon
15. m Spectrum Search Spectrum Search Configuration Search Type Ful Spectrum Search Algorithm Correlation v C Peak Search C Test Search p Number of Hits 10 Y HOI Type E Type Raw o Type Scaled Start Search Note that the acquired spectrum is also displayed in the RamanSoft Acquisition Window and Analysis window and saved according to settings in step 1b Library Hit Spectrum Selection y Hit Quality Chemical Name Spectrum Search Configuration There are three search types for performing a spectrum search Full Spectrum Search Peak Search and Text Search The default search type is Full Spectrum Search DRS RS1 3 UM 2006 06 26 Chapter 6 The SpectrumSearch Module 149 Spectrum Search Spectrum Search Configuration Search Type Full Spectrum Search Algorithm Correlation Peak Search Text Search Aspirin Number of Hits 10 HOI Type Type Raw Type Scaled The Number of Hits displays the number of library matches to be displayed on the upper right panel of the SpectrumSearch interface The default number is 10 but the user can choose between 1 and 40 The HQ Type is the Hit Quality Index for the matched library items It has two scoring schemes Type Raw and Type Scaled for both full spectrum search and peak search For text search no s
16. Laser Setting The Laser Setting submenu items provide the user with the convenience of switching laser on off shutter on off adjusting laser power and calibrating laser power System Acquisition Analy Instrument gt Laser Setting id wv Laser On Shutter On CCD Configuration Soon Power Calibration Live Video Config jl SpectrumSearch SpectrumPredict Automation Laser On The user can turn the laser on or off by clicking on the Laser On submenu item providing that the Laser Key is at the ON position on the front panel of the Dimension P Raman unit A check mark to the left of Laser On indicates that laser is turned on The absence of this check mark by clicking on Laser On again indicates that the laser is turned off Shutter On The laser shutter can be turned on off by checking or un checking the Shutter On submenu item DRS RS1 3 UM 2006 06 26 82 Chapter 5 RamanSoft Basic Functionalities Power Adjustment The Power Adjustment submenu activates the Laser Power Adjustment window It displays the current laser power reading and the laser status and provides switching On Off the laser shutter The user can adjust the laser power by using the slide bar or by entering the voltage value in the textbox under Adjusting Laser Power group box Note that the user needs to make sure that the On radio button for Laser Shutter is checked while resetting the laser power Laser Power Adjust
17. Press Aun Test The system starts to acquire the spectrum for the sealed cyclohexane standard sample and the test results appear in the Test Report group box of the System Test widow DRS RS1 3 UM 2006 06 26 36 Chapter 4 A Quick Tour LSI RamanSoft System Test E File Edit System Acquisition Analysis Tools View Help SH Ses tue PORE TE DF E iE Step 1 iv Place the Sealed Cyclohexane Standard Sample into the Sample Cell Processed Data Raw Data Step 2 Run Test Press Button Test Report Delta Wawenumber Delta Intensit Intensity 1601 1801 1401 1001 1201 Raman Shift cm 1 Ready If the system test is passed click OK to continue the tour If the test fails a re calibration of the instrument is then necessary Please refer to section Calibration of Chapter 5 RamanSoft Basic Functionalities to re calibrate the system e The RamanSoft user interface appears as follows File View Window Acquisition Window 181 x File Edit System Acquisition Analysis Tools View Help S W wie 4 ge E NN ES ES ES E53 EZ Z2 6 LSI RamanSoft TETE A 2 CCD Temperature 74 5 C Processed Data 02021450306 1 pro Raw Data 0202145030 1 raw 1001 1201 1401 Raman Shift cm 1 Intensity 1601 1801 201 401 601 801 1001 1
18. The percent difference between the Pred Value and the Actual Value For Validation calibration type only DRS RS1 3 UM 2006 06 26 Chapter 7 The SpectrumPredict Module 169 M Distance The Mahalanobis Distance between the unknown sample and the calibration samples Limit Tests This statistics contains four Pass Fail tests Scores F Test M Distance Concentration Scores Test The calculated factor scores for the sample are checked to insure that they are within the range of scores of the training data set data for the model Residual Test The calculated residuals for the sample are checked to insure that they are within the range of residuals of the training data set data for the model M Dist Test The calculated Mahalanobis Distance for the sample is compared to the M Dist Accept and M Dist Reject levels that were set when the calibration was saved i e when the calibration file is created Samples below the M Dist Accept level will pass Sample between the two levels are given a Possible rating Any samples above the M Dist Reject level will fail the test Conc Test The predicted concentration values if applicable are checked to insure that they are within the range of concentration for each constituent in the original training set for the selected model Spec Residual The summed spectral residual of the constituent F Ratio The F ratio value on the spectral residual F Test The F test value on the spectral residua
19. 127 FRE TOOS MERU ete 127 THe WieW Ru uemee T la lleida 127 epis 127 PANAIVSIS diario dd 128 A cli al leet ee ulus aad Selim wl tsa eh eda eae 129 FXG Rama SO dar Em 130 Iamansort rouble SHOOUNG soi ccest steeds casu ceu eda scopi ido 131 CCD Camera Communication Failure coocccccccnccccnnnconnnoconononanononcnnnnannnnnnnnononnnonanenenanos 131 Laser Power Status Waning uou a cuti ia 132 Laser status Wa Indi SN ies 132 White Noise Spectrum Acquired occcooccccoccncccccncccccncnoncncnnononononononnnnnnnnnnnnnnnnnnnnnnnnnnnonnnnnanens 133 Turning Laser On From RaManNSOf c coocccccncccnccconcnncconcnnconanononnncnnnnnannnnnnnnnnnonanennnnnarncnnaninnss 133 6 The SpectrumSearch Module 135 OV SEVIS I 135 Launching the SpectrumSearch Application oooccccooccccoccnnccocncconnnononnnononnnononnnnnnnononenononononos 135 The SpectrumSearch User Interface ooccccccncccccnnccccnnncnnnoconononanononacnnonannnnonnnnnnnnononnnonanenenanos 135 AAA E 136 Save SEGUE CS UNS sc arca s bap E Dae qom isum puis ub pa ras ocio st Sap edu io suck sperideant 136 PARE SE arch Fes ulis encinas addons 137 A oe 137 The Library Management Menu
20. IF vau wish to edit this file You may use the program HS Config k InstallShield amp Back Cancel e Finally the RamanSoft Setup Complete dialog appears and asks you to restart the computer now or later Before you can use the newly installed the RamanSoft the computer has to be restarted RamanSoft Installation Raman5oft Setup Complete To complete the installation of RamanSott Software it iz required that you reboot your system Yes want to restart my computer now C Mo will restart my computer later Click Finish to exit RamanSoft Software setup Back Eancel e Click on Finish to restart the computer and finish the RamanSoft installation DRS RS1 3 UM 2006 06 26 32 Chapter 3 Installing RamanSoft Setting up the LSI Laser control board USB 2 0 Interface Administrator privileges are required under Windows 2000 and Windows XP to install the HRamanSoft interface control for the Dimension Raman System s hardware Once the user finished the RamanSoft Installation and when the USB 2 0 cable is connected to the computer for the first time the following Found New Hardware Wizard window will appear Found New Hardware Wizard This wizard helps you install software for USB 2C IO Board If your hardware came with an installation CD 12 or floppy disk insert it now What do you want the wizard to do C Install the software automatically Recommended Click Next to contin
21. 2 PLS 2 Default Experiment 3 PCA Default Experiment 4 Discriminate Default Experiment c Alg ramandata manua PCR Default Experiment Error Constituent oo c Als ramandata manua PCR Default Experiment Error Constituent 2 E cIsi ramandatasmanus Discriminate Default ExpEmor fe Prediction Message Error 4 axis spacing Uneven A file Report Spectrum and Residual Display Prediction Results for Item h TE inten eC Calibration PLS 1 Default Experiment Match ar Constituent Constituent 8 Ped Yake 0 M Distance o Spec Residual RN F Fatio lo F Test NN sponte de ss Limit Tests Resia Test M Dist Test Emor Cone Tet 7 Run time Error If run time error occurs such as SpectrumPredict X T Run time error 35704 Operation is not allowed when the object is closed J Press OK and proceed to trouble shooting topic Restarting the SpectumPredict Application Unknown Error Conditions If the SpectrumPredict module crashes or any other error conditions arise from this module proceed with Restarting the SpectrumPredict Application Upon any other error conditions exit both programs exit SpectrumPredict first and then exit RamansSoft and re launch RamanSoft If neither of the above two procedures works restart the computer DRS RS1 3 UM 2006 06 26 Chapter 7 The SpectrumPredict Module 175 Restarting the SpectrumPredict Application Go to RamanSoft System
22. 3 801 8 100 0 4 1023 0 22 8 5 1157 8 6 0 6 1267 0 18 2 1348 5 2 3 8 1443 7 001 1601 1801 1201 1401 Raman Shift cm 1 Ready Es fon E System Test for Dimension P1 SR Raman System laix File Edit System Acquisition Analysis Tools View Help Gd eega u EDO xl Peak Identification Processed Data Raw Data step 1 iv Place the Sealed Cyclohexane Standard Sample into the Sample Cell Step 2 Az Press Run Test Button E a t Test Report Delta Wavenumber Delta Intensit System Test Passed 1 381 3 2 423 7 4 7 OK 3 800 0 100 0 PES 4 1027 0 26 1 5 1157 5 7 2 6 1266 6 20 8 1345 1 3d 8 1442 3 19 2 3 2664 3 3 9 10 2852 3 56 1 11 2922 1 33 5 12 2938 4 42 3 Save 1801 2101 2701 Raman Shift cm 1 Identifying peaks 1501 DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 4 View Test Report The program uses 8 cyclohexane peaks for the system test of Dimension P1 High Resolution HR models and the first 10 cyclohexane peaks for the system test of Dimension P1 Standard Resolution SR models respectively as labeled in the above figures It compares the position and intensity of each peak to those of the cyclohexane standard spectrum stored in the system The differences in the peak position and peak intensity Delta Wavenumber Delta Intensity
23. 40 41 42 51 52 67 72 73 77 T8 79 92 97 100 102 103 105 107 122 123 126 127 132 150 165 178 179 Acquisition Window Toolbar 40 52 73 Actual Value 167 Algorithm Setup 43 52 56 63 98 99 108 112 125 126 146 150 179 Analysis Menu 98 99 108 Analysis Window 36 39 41 44 45 46 47 49 50 51 52 53 72 73 75 76 77 78 79 80 89 91 101 102 108 111 112 113 117 118 119 121 122 123 124 125 126 127 128 150 151 165 166 178 179 182 183 Analysis Window Toolbar 39 51 73 125 Area Ratio 50 116 118 Area Type 116 118 120 Auto File saving 99 Automation 52 56 59 63 67 78 98 99 100 102 146 150 165 179 Averaging 38 101 108 B Background 45 52 56 59 63 67 98 99 100 104 105 106 108 110 111 112 113 125 127 128 137 Background Removal 45 52 56 59 63 67 99 100 108 110 111 112 125 137 Background Subtraction 98 104 106 C C mount lens 14 Cal File 63 164 Calibration 2 6 8 35 61 63 78 81 85 86 87 89 91 92 93 94 95 96 102 103 163 164 167 185 186 187 189 190 Calibration Kit 86 CalibrationOrder 168 Camera Gain Settings 83 CCD Acquisition Speed 37 82 CCD Configuration 37 55 63 67 78 82 86 91 92 94 96 97 105 146 149 165 178 179 CCD Integration Time Control 82 CCD Operating Temperature Warning Window 71 CCD Temperature Control 82 197
24. 6 System Maintenance 5 System Menu 78 System Requirements 8 System Safety 3 System Setup 6 System Shut down 17 199 System Start up 15 System Test 34 72 78 83 84 System Test Prompting Window 72 System Toolbars 72 T Text Search 147 149 Textinfo 153 Tools Menu 126 Trouble Shooting 18 130 156 171 U USB 2 0 cable 6 11 13 14 18 31 USB 2 0 Interface 9 USB 2 0 port 11 13 14 18 V Vector Raman Fiber Probe 86 92 Vector Raman Probe ii 1 4 6 7 11 12 15 192 Video Mount 13 14 Video Mount Receptacle 13 14 View Library 58 137 141 142 143 View Menu 126 W Warranty 192 Wavelength Calibration 85 DRS RS1 3 UM 2006 06 26
25. If no data processing methods is chosen in the System Automation Setup window the user needs to make sure that System gt Automation gt On is checked so that the raw spectrum can be displayed in the Analysis Window and passed to the SpectrumPredict interface 3 Put the sample in the sample cell Make sure that the laser is on by determining that System gt Laser Setting gt Laser On is checked If not click on Laser On to turn the laser on 4 Press the Predict button The spectrum is acquired and the prediction results are displayed on the SpectrumSearch interface Note that the spectrum is also displayed on the Acquisition Window and Analysis Window as well DRS RS1 3 UM 2006 06 26 Chapter 7 The SpectrumPredict Module 167 m SpectrumPredict E inl x File Configuration Spectrum amp cquiring Loading Acquire New Spectrum Pass Existing Spectrum c ALSIAR amanD ataM anuals Predict Sampl Browse C Open Saved SPC File Prediction Results Samp E cALSIRamanDataiMa PLS 1 Default Experime Yes Constituent 1 c 4LSI RamanData Ma PLS 1 Default Experime Yes Constituent 2 c 4LSI RamanData Maj PLS 2 Default Esperime Yes Constituent 1 peman c LSI RamanData MajPLS 2 Default Experime Yes Constituent 2 c LSI RamanD ata Ma PCR Default Experiment Yes Constituent 1 IQ Predict Select Cal File c 4LSI RamanData Ma PCR Default Experiment Yes Constituent 2
26. RamanSoft Basic Functionalities The maximum cyclohexane peak identified by Dimension P1 SR Raman LCI m M MH S O re lal x Pee Edt System Acqueon Andyss Toos View Hep Sa ct HDBEB IU Wavelength Calibration G O Intensity Calibration E Laser Wavelength Calibrabon Current Loser Wavelength 704969 nen 2199 317040 Prel Number 801 1 Raman Shit Continue cm 1 Cancel 600 700 800 900 Pixel Number Spectrum Pont Wavenumber 1263 56 Intensity 6086 NUM The Laser Wavelength Calibration wndow appears displaying the identified pixel number and the corresponding Raman shift of the maximum peak of cyclohexane 801 1 cm Similar with the Wavelength Calibration the program utilizes cubic spline interpolation procedure to improve calibration accuracy and thus the pixel number might be fractional The pixel position and the Raman Shift of the maximum cyclohexane peak identified on a Dimension P1 HR Raman System Laser Wavelength Calibration X Maximum Peak Information Fisel Number 333 875 Raman Shift oT cm 1 T The pixel position and the Raman Shift of the maximum cyclohexane peak identified on a Dimension P1 SR Raman System faveleng X Maximum Peak Information Fixel Number 19 675 Raman shift 601 1 cm 1 Continue Cancel DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities
27. RamanSoft main menu Acquisition Setup For time critical processes i e when Disable All Data Processing During Measurement is checked at the Advanced Options group box only a multifile is saved using the core file name appended with the total number of time points as the filename Select either the absolute peak intensity or the peak area for monitoring or the peak ratio calculated either by peak intensity or peak area The Peak Intensity is the maximum peak intensity between the peak start position and the peak end position The Peak Area is calculated by summing all the intensity values of the spectrum points between the peak start position and the peak end position The Peak Ratio is the ratio of the peak intensity or peak area values to that of the peak specified in To Peak selection box Acquisition Speed This allows the user to choose fast or standard or default CCD digitization speed each of which has different overhead times data readout time The Fast Speed gives shorter overhead time but lower signal to noise ratio It is recommended for acquisition times less than 50 milliseconds Default Speed gives longer overhead time but better signal to noise ratio The overhead time from CCD readout delay is displayed in the Overhead Time textbox in the Monitoring Parameter group box Note that the Acquisition Speed option shown here is the same as that in the CCD Camera Parameter Setup window accessed from RamanSoft main menu Syst
28. SpectrumPredict and check the Clear Flag checkbox SpectrumPredict Module Setup i i X SpectrumPredict Pragram M ame CALS IHiamanS affexe S pectrumPredict exe Browse v Clear Flag Cancel Click Ok and then restart the SpectrumPredict application by clicking on RamanSoft Tools gt l SpectrumPredict or the SpectrumPredict icon xh on the Function Toolbar DRS RS1 3 UM 2006 06 26 176 8 The Real Time Monitoring Module Overview The Real Time Monitoring Module is designed to meet the need to monitor a process in real time For example in a chemical reaction process the concentration of each reactant or the product may change as a function of the reaction time When the Dimension Raman system is set to acquire the spectrum of the chemical reaction system the characteristic peak intensities in the acquired Raman spectrum will change dynamically in response to the reaction process The Real Time Monitoring module can monitor up to five peaks simultaneously either in peak intensity or in peak area as a function of time Launching the Real Time Monitoring Module To start the Real Time Monitoring module click on Tools Real Time Monitoring from RamanSoft main menu File Edit System Acquisition Analysis Tools View Help SpectrumSearch Real Time Monitoring Alternatively you can start the Real Time Monitoring module by clicking on 5M from the Function Toolbar gt la e P Eb Es Real Time
29. Tools View Help SpectrumSearch SpectrumPredict Real Time Monitoring It can also be started by clicking on the SpectrumSearch icon ah on the Function Toolbar gt E 9 VIE RO SpectrumSearch The SpectrumSearch User Interface The main user interface for the SpectrumSearch module appears as follows DRS RS1 4 UM 2008 09 23 136 Chapter 6 The SpectrumSearch Module ipixi File Library Management Library Search Spectrum Acquisition And Search Acquire New Spectrum C Pass Existing Spectrum From RamanS oft C Open Existing SPC File Chemical Name Cyclohexane Save Spectrum As File Name Spectrum Displ CALSINRamanD ataXT oursLibSCycl Browse toma lS has Save Spectrum r Spectrum Search Spectrum Search Configuration Search Type Full Spectrum Search Algorithm Correlation X Peak Search Text Search Cyclohexane Number of Hits 110 v HOI Type E Type Raw Type Scaled Start Search Library Hit Spectrum Selection y Hit Quality Chemical Name The selections on the left panel of the interface may differ every time you start the SpectrumSearch application as it depends on the saved contents of the configuration file and thus reflects information from a prior session The main menu of the SpectrumSearch module consists of File Library Management and Library Search
30. a check mark will appear to the left of the Subtract Background submenu item The spectrum displayed in the Analysis Window is now background subtracted Intensity 200 400 600 800 1000 1200 1400 1600 1800 2000 Raman Shift crn 1 3 Torevert to view the original spectrum without subtracting the background click View gt Analysis Window Subtract Background again to uncheck the Subtract Background submenu item The original spectrum without the background being subtracted will now be displayed in the Analysis Window The Help Menu Currently the Help menu only contains one submenu item About RamanSoft which displays RamanSoft version copyright info On line help menu will be available for future versions Registered users will be notified and updated Help About RamansSart DRS RS1 3 UM 2006 06 26 130 Chapter 5 RamanSoft Basic Functionalities About RamanSoft E X t RamanSoft Version 1 3 RamanSoft is the operating software for Lambda Solutions Dimension series Raman systems It provides user friendly interfaces for acquiring visualizing processing and analyzing Raman spectroscopy data Lambda Solutions Inc 411 Waveney Oaks Road Waltham M 02457 Li S A www famidasolusiorns com Exiting RamanSoft The user can exit RamanSoft by choosing File gt Exit or simply by closing the window When the user exits RamanSoft the user is prompted to save the configurations used in t
31. c Start continuous acquisition and make sure that the sample is centered under the beam d Turn off the microscope lamp and re focus the laser beam if necessary e Turn off continuous acquisition e Acquire sample spectrum a Increase the laser power and restart continuous acquisition DRS RS1 3 UM 2006 06 26 18 Chapter 2 System Setup b Optimize other acquisition parameters See Chapter 5 RamanSoft Basic functionalities by taking and comparing spectra obtained at different acquisition parameter settings C Acquire spectrum accessed through RamanSoft main menu Acquisition Acquire or by clicking on icon hoq from the RamanSoft Acquisition Toolbar and access RamanSoft function modules as described in Chapter 4 A Quick Tour For Detailed functionalities see Chapters 5 8 Switching between Macro sampling and Micro sampling The difference between the Dimension P Raman System and the Dimension M Raman Microscope System lies in the different sampling method For a Dimension P Raman System the sampling is performed using the External Sampling Module and in the case of Dimension P1 an additional internal sample cell is provided the size of the laser beam is approximately 0 2 mm and such sampling is termed as macro sampling For a Dimension M Raman Microscope System the sampling is performed using the microscope stage where the microscope objective can focus the laser beam to 20 100 um with current multimode laser fi
32. e Turn off Dimension P Raman power switch to 0 position on the back panel e urn off the microscope lamp if Dimension M Raman Microscope is used Trouble Shooting Do not open unit without taking safety precautions see Chapter 1 section System Safety How to Replace Fuse If the Dimension P Raman failed to turn on as indicated by the absence of sound from the fan after the power cord is plugged in and the power switch is at 1 position the fuse s may need be replaced The AC power in let module on the back panel of the system has a fuse compartment containing two fuses To replace one or both fuses proceed with the following procedure 1 Turn the Dimension P Raman off i e turn the power switch on the back panel of the unit to 0 position 2 Unplug the power cord of the Dimension P Raman unit 3 Open the fuse compartment using a flat screw driver or a similar tool 4 Replace the fuse s and close the fuse compartment Send Unit Back to Manufacture For Repairs Upon any other hardware failure including 1 The fan does not function as indicated by the fact that there is no air circulation near the fan vent at the back panel of the instrument 2 The laser does not function as indicated by a zero power reading no matter how you adjust the laser power through the laser adjustment sliding bar see Chapter 5 section Laser Setting Power Adjustment for more details 3 The CCD camera d
33. section in this chapter for details DRS RS1 3 UM 2006 06 26 100 Chapter 5 RamanSoft Basic Functionalities Normalization alows users to apply a normalization algorithm to the acquired spectrum Configuration of which normalization algorithm to apply normalize to laser power to maximum peak intensity in full spectrum range or a user defined range or to the intensity at a specific spectrum point can be achieved through the Analysis Algorithm Setup Normalization tab page Refer to the subsection Algorithm Setup under The Analysis Menu section in this chapter for details Background Removal allows the user to apply a background removal algorithm to the acquired spectrum Configuration of which algorithm to apply automatic semi automatic manual can be achieved through the Analysis Algorithm Setup Background Hemoval tab page Refer to the subsection Algorithm Setup under The Analysis Menu section in this chapter for details Peak Identification allows the user to perform peak labeling to the acquired spectrum Configure which algorithms to apply default customer chosen peaks from the Analysis Algorithm Setup gt Peak Identification tab page Refer to the subsection Algorithm Setup under The Analysis Menu section in this chapter for details Peak Area allows the user to perform peak area calculation to the acquired spectrum To automate peak area calculation the user needs to configure Auto mode in the
34. the second and third column in the Test Heport panel are calculated for each of the seven peaks If any of the Delta Wavenumber values is larger than the Wavenumber Tolerance set by the system the system test is judged as Failed and the user is suggested to perform the Wavelength Calibration and Laser Wavelength Calibration the two of the three calibration procedures that ensure correct x positions of the peaks in the System Calibration routine please refer to section Calibration for details on System Calibration see below figure Likewise if any of the Delta Intensity values is larger than the Intensity Tolerance set by the system the system test is also judged Failed and the user is suggested to perform the Intensity Calibration the procedure that ensures the correct intensity values of the peaks If both failed then the user is suggested to perform all three system calibration routines System Test x Step 1 Iv Place the Sealed Cyclohexane Standard samble into the Samble Cell Step 2 Press Button Test Report Delta Wavenumber Delta Intensit ff system Test Failed Redo Wavelength Calibration Please OK Cancel Calibration Choosing Calibration from the System menu brings up the System Calibration window which outlines the three calibration steps DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 87 System Calibration
35. the spectrum is saved with both the original raw intensity data and the background intensity data thus the raw spectrum and the background spectrum can be reconstructed from the saved data if desired DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 109 The Analysis Menu The Analysis menu includes the basic RamanSoft data processing and data analysis functions Analysis Tools View Help Algorithm Setup w Single Spectrum Spectrum Overlay Background Removal Peak Identification Some of these functions can alternatively be accessed through the Analysis Window Toolbar A stands for Algorithm Setup S stands for Smoothing N stands for Normalization B stands for Background Removal P stands for Peak Identification PA for Peak Area and C clears the Analysis Window Algorithm Setup The Algorithm Setup menu allows the user to configure one of the several available algorithms to apply for a particular data processing or data analysis function Smoothing The smoothing algorithms include Savitzky Golay S G smoothing Adjacent Averaging smoothing and FFT Filter smoothing DRS RS1 3 UM 2006 06 26 110 Chapter 5 RamanSoft Basic Functionalities x Background Removal PeakID PeakAea Smoothing Nomalization Smoothing Algorithms Savitzky Golay Polynomial Order Fourth Points to the Left e Point
36. 1 10 AGAceSubWw 2 07121525 1 Tey Theo0205160526 1 10 AGAceSubWw 122956 1 Tey Theo0205170454 1 CafF z 06122028 1 Tey Thean205170515 1 cyclohexane0207103202 1 cyclohexane0207103523 1 Look in E Manual de t File name water Files of type Raw Spectrum Files rav Cancel dh Note that the file that contains the background spectrum should be a raw spectrum file i e of file extension raw since the program is to subtract this raw background spectrum from the acquired raw sample spectrum 3 Click Open The selected background spectrum file is shown in the text field Background Subtraction Curent Background Specific Background CALS IH amanD ata M anual ater raw 4 Setacquisition parameters It is strongly recommended that the user set the acquisition parameters laser power CCD configuration frame average as close as possible to those used when the background spectrum was taken Set Sample Name Sample Info File Prefix 5 Put the sample to be measured in the sample holder click Acquisition Acquire or press the Acq button on the Acquisition Window Toolbar The acquired spectrum is background subtracted and it is displayed in the Acquisition Window i co c 200 400 600 800 1600 1800 2000 1000 1200 1400 Raman Shift cm 1 Note that if a spectrum is acquired with background subtraction from either current background or specific background
37. 1600 1800 2000 000 1200 Raman Shift cm 1 Subtracting a Specific Spectrum 1 Retrieve the spectrum to be subtracted from and display it in the Analysis Window Intensity 200 400 600 800 1000 400 1600 1800 2000 1200 1 Raman Shift cm 1 2 From the Select Spectrum to be Subtracted window click the Specific Spectrum radio button and click OK Select Spectrum to be Subtract ed x Curent Spectrum Specific Spectrum fC Browse Cancel 3 Click on the Browse button a file open window is brought up to allow user to choose the specific spectrum file that was previously saved Open 2 x Look in G Manual da t E Ez 10 4QAce0207120754 1 cvclohexane0207104031 1 10 AQGAceSpcBESubO207141820 1 Tel Theo0205160526 1 10 AGAceSubW 207121525 1 Tel Theo0205170454 1 Carfr0206122028 1 Tey Theo0205170515 1 cyclohexane0207103202 1 Tp water cvclahexane z207 103523 1 Es Water0207155040 1 Filename water0207155840 1 Files of type Faw Spectrum Files ravi Cancel E DRS RS1 3 UM 2006 06 26 126 Chapter 5 RamanSoft Basic Functionalities 4 Once the user has selected the spectrum file and clicked Open the selected filename and path then appears in the Select Spectrum to be Subtracted window Select Spectrum to be Subtracted X C Current Spectrum F Specific Spectrum ELSA amanD ata h anualvater Browse Cancel 5 Click OK The chosen s
38. 2 810 369 O Insensiy Calibration 375 811 531 O Leser Wavelength Calibration Curent Laser Wervalengih 7H4A9B9 nm Fee 400 500 600 700 800 900 i Pixel Number Spectrum Pont Wwavenumber 1263 56 Intensity 561 LEM Mercury Lamp Calibration Peaks for Dimension P1 SR Haman System Input Calibration Points Pixel Lambda Pixel Lambda BRE 194 02 11 Ba 25 912 297 Insert 922 45 Delete 965 778 1014 Clear All 0 L 2 34 525 000 616 2 643 575 30 045 03 625 03 375 001 473 13 853 125 010 363 14 1112 00 811 531 15 1112 88 164 Beb d52 16 4 31502 236 075 040 821 17 431502 44 042 465 18 4 31502 g 1292125 052 144 18 4 31502 10 355 125 Bhb 734 20 4 31502 FEEEEEE FEEEEEEEEE ca as TAA EE Continue Cancel i d DRS RS1 3 UM 2006 06 26 90 Chapter 5 RamanSoft Basic Functionalities The pixel position of each peak as identified by the program is displayed in the Pixel column in the Wavelength Calibration Window To increase the calibration accuracy the program employs a cubic spline interpolation procedure to improve peak symmetry and thus obtain true peak positions The fractional pixel number in the Pixel column results from this interpolation procedure The corresponding standard wavelengths in nm of the mercury lamp peaks are displayed in the Lambda column If all the peaks are correctly identified after user s verification the user ca
39. 4533 32220 2 461 8 496 8 10588 5 3 518 0 5979 66819 5 4 627 8 6574 7308 6 5 719 6 7663 9494 2 6 13052 13414 133821 Delete Clear All Save 1801 01 1601 001 1201 14 Raman Shift cm 1 4 To remove a peak from the peak area calculation the user can select the row that corresponds to that peak as identified by the peak index by clicking anywhere on the row in the Peak Area List window and then press Delete button This row is then removed from the Peak Area List window and the corresponding peak is de labeled in the Analysis Window The remaining peaks are re ordered in their index numbers The below figure shows that peak 2 in the above figure is deleted 416 6 4599 9222 0 4618 496 8 105885 1 2 3 5180 597 9 558135 4 627 8 6574 7308 6 5 7186 766 3 9494 2 6 1305 2 1341 4 133821 Delete Clear All Save 1801 01 1601 1001 1201 14 Raman Shift cm 1 5 To remove all peaks from the peak area calculation press Clear All button 6 All information displayed in the Peak Area List window peak index peak start position peak end position and peak area and area ratio can be saved into a text file Click Save button The program generates a default file name which is the filename of the spectrum plus a PA suffix DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 119 Save in oS Manual e e E3 f caff 206122028 1 E Theo0205170515 1 E cafroz
40. Manual and RamanSoft CD ROM Optional Components Calibration Kit Raman Microscope Adaptor microscope not shown Thermo GRAMS software amp manuals System Requirements Environmental Requirements Storage temperature 55 C Operating environment temperature 5 C to 30 C the environment temperature range over which system specifications can be guaranteed is 18 C to 23 C Relative humidity lt 50 non condensing Note For TE cooled cameras the cooling temperature may degrade if the room temperature is above 23 C Ventilation DRS RS1 3 UM 2006 06 26 Chapter 2 System Setup Allow at least one inch clearance for the side air vents and at least three inches clearance for the back fan vents of the Dimension Raman spectrometer Power Power Input AC 100 250 V 2 4 Amps 50 60 Hz Fuse 250 V 2 A 5 x 20mm Max Power Consumption Dimension P1 Raman 95 W Dimension P2 Raman 75 W Computer and USB 2 0 Protocol e Computer with Pentium 3 processor or better at 1 GHZ or above e Windows XP with Service Pack 1 Windows 2000 with Service Pack 4 or later operating systems e Native USB 2 0 support on the mother board or USB Interface Card orange Micro 70USB90011 USB2 0 PCI is recommended for desktop SIIG Inc USB 2 0 PC card Model US2246 for laptop e Minimum of 256 MB of RAM e CD ROM drive e Hard disk with a minimum of 10 GB available A complete installation of the pro
41. Monitoring The Real Time Monitoring User Interface Upon module start up the Real Time Monitoring user interface appears as follows The interface consists of the main menu the Measurement Window the Tabulation Window and the Plot Window DRS RS1 4 UM 2008 09 23 Chapter 8 The Real Time Monitoring Module 177 Real Time Monitoring x File Configuration Measurement Measurement Window Tabulation Window Plot Window Intensity 5 Time Elapsed s Fourth Second The main menu consists of the File and Configuration menu items Fle Configuration The File Menu The File menu contains Load Save Print and Exit submenu items File Configuration Load Save Print Exit Load This allows for loading the previously saved real time monitoring results and displaying them on the Real Time Monitoring interface Click File gt Load browse to the directory where the final Real Time Monitoring results are saved Text files choose a filename in the file Open window Click Open The previously saved results will be loaded and listed in the Tabulation Window and displayed in the Plot Window Save This allows for saving the real time monitoring results into a text file DRS RS1 3 UM 2006 06 26 178 Chapter 8 The Real Time Monitoring Module After a Real Time Monitoring session has completed and the monitoring results have been displayed on the Real Time Monitoring in
42. RamansSoft function modules as described in Chapter 4 A Quick Tour For Detailed functionalities see Chapters 5 8 Using the Dimension M Raman Microscope System e Focus the laser beam To focus the beam the user must visualize the beam with the Infinity 1 CCD Camera or the camera of your choice a Place a sample on the microscope stage b Start RamanSoft and set the laser power to 30 mW see Chapter 4 A Quick Tour This low setting is required so as not to over saturate the Infinity 1 CCD Camera and therefore be able to obtain a true assessment of optimal i e smallest diameter beam size c Startthe Infinity 1 Live Video Capture software Use default setting for frame size and resolution d Toggle back on to RamanSoft and start continuous acquisition accessed through RamanSoft main menu Acquisition Continuous Acquire or by clicking on icon fort from the RamanSoft Acquisition Toolbar See Chapter 4 A Quick Tour e The beam can be seen on live video Adjust the focus until the laser beam is the smallest f Turn off continuous acquisition by pressing the ito button on the RamanSoft Acquisition Toolbar See Chapter 4 A Quick Tour e Visualize the sample Locate the region of interest a Turn on the microscope lamp and adjust the microscope stage until the field of interest is in the view b Turn the microscope lamp to the lowest setting that still allows visualization of the sample
43. ResidualSpectrum 168 Run time Error 157 173 S Sample Compartment Port 11 Sample Info 38 102 105 107 146 149 Sample Name 38 59 63 67 102 105 107 146 149 SampleOrder 168 SampleSpectrum 168 Save 38 41 42 44 45 46 48 50 55 56 63 68 70 74 75 76 101 102 113 115 117 119 129 130 135 146 147 150 151 152 156 160 161 166 170 172 176 177 181 183 Save a Spectrum 41 Savitzky Golay 44 98 108 Scores Test 168 Search Results 10 60 135 136 153 Set Acquisition Parameters 37 Set CCD Integration Time 37 Set File Preferences 38 Set Laser Power 36 DRS RS1 3 UM 2006 06 26 Shutter On 80 Signal Fiber 6 7 11 12 14 Signal Port 11 12 14 Single Spectrum 43 51 120 121 omoothing 43 98 108 125 Spec Residual 168 Spectrum Overlay 50 120 121 Spectrum Processing 43 Spectrum Search Configuration 147 Spectrum Search Setup 144 Spectrum Subtraction 122 SpectrumPredict ii 61 62 63 64 65 69 73 78 97 126 159 160 161 163 164 165 166 167 168 169 170 171 172 173 174 185 SpectrumPredict Module 159 SpectrumPredict Settings 62 SpectrumSearch ii 54 55 57 58 59 60 61 69 73 78 97 98 126 134 135 136 137 138 139 141 146 147 148 150 152 153 154 155 156 157 158 165 166 167 169 185 SpectrumSearch Module 134 Stop Acquire 41 92 99 103 oystem Automation 51 98 99 oystem Components
44. Setup window appears RS PVCAM Setup o xx Welcome to the InstallShield Wizard for PYCAM The InstallShield Wizard will install PYOAM on your computer To continue click Next Back Next gt Cancel e Click on Next PVCAM License Agreement Window appears Click on Yes to accept the agreement and continue the installation RS PVCAM Setup License Agreement Please read the following license agreement carefully Press the PAGE DOWN key to see the rest af the agreement ARISING OUT OF THE USE OR INABILITY TO USE THE PRODUCT EVEN IF RS HAS a BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES 9 Should any other warranties be found to exist such warranties shall be limited in duration to ninety 90 days following the date of delivery to pou 10 This license shall be governed and construed in accordance with the laws of the State of New Jersy and shall benefit AS its successors and assigns Co pou accept all the terms of the preceding License Agreement IF you choose No the setup will clase To install PLA ou must accept this agreement InstallShield No Next the Customer Information dialog box appears To continue enter your name and organization Then click Next DRS RS1 3 UM 2006 06 26 Chapter 3 Installing RamanSoft 27 RS PVCAM Setup H Customer Information Please enter your information Please enter pour name and the name of the company Fo
45. a text file Real Time Monitoring Save Results X Do You Want to Save Real Time Monitoring Results into a File This text file can later be loaded into the Real Time Monitoring interface to view the results DRS RS1 3 UM 2006 06 26 70 Chapter 4 A Quick Tour e Click on Yes to save the results in the same folder as the Real Time Monitoring data file for e g CALSiRamanDatalTouiRTMICHRTM txt P CHRTM results txt Notepad loj x Fie Edit Format View Help File C LSI RamanData TourL CHRTM results txt Date 07 05 2005 Time 12 45 57 Operator Name MyName sample Information sealed cyclohexane standard Sample Name Cyclohexane CCD Exposure Time s 1 000 CCD Operating Temperature C 75 000 Laser Power m 53 0 RTM Core File Name CHRTM Number of Monitoring Points 20 Monitoring Type 0 Peak Intensity 1 Peak Area Peak Ratio 0 off 1 on Monitoring Data Interval 5s 0 000 Number of Peaks 4 Start Position 1 End Position 1 Start Position 2 End Position 2 Start Position 3 End Position 3 Start Position 4 End Position 4 1 Q9 7 C cn A UJ nJ E OOODOUODCDUODIOIDIOrmDrIO OOOOUOUOUOODOnOnO PpPPHPPPHPBmPPHHP OOODOODODOOIuDomoOroO e From the Real Time Monitoring menu choose File Exit to exit the Real Time Monitoring application Exiting RamanSoft e Make sure that all three function modules SpectrumSearch SpectrumPredict and Real Time Monitoring are exited e Fr
46. above topic SpectrumSearch Application Has Already Started and then proceeded to restart SpectrumSearch application see Restarting the SpectrumSearch Application in this section In this case the user can launch a second SpectrumSearch interface without being warned again Close the newly started SpectrumSearch application No Action Occurred After Pressing Save Spectrum or Start Search The laser might be off as the system automatically turns the laser off if there is no acquisition action for 30 minutes Click on System Laser Setting Laser On to turn the laser on from the RamanSoft main menu see section RamanSoft Trouble Shooting in Chapter 5 for more details SpectrumSearch Application Warning If the following window appears after pressing the Save Spectrum or Start Search button Sample Search Application X An action cannot be completed because a component L51 Ramansoft is not responding Choose Switch To bo activate the component and correct the problem Switch To Retry carcel The laser might be off as the system automatically turns the laser off if there is no acquisition for 30 minutes Click on Switch To button The Laser Power Status Warning Window will appear Laser Power Status Warning Window X Laser Power is off do you want to turn laser on Yes Mao Click on Yes to turn the laser on Wait for the laser power to stabilize the progress bar of the Laser Power Sta
47. acquired are accurate System Test Prompting Window Perform System Test se To Skip System Test Press Skip the three window panel RamanSoft GUI then appears and the user is ready to use to system assuming that the system stays calibrated To Perform System Test 1 Press OK The System Test window appears 2 Putthe sealed cyclohexane standard sample into the internal sample cell or External Sampling Module and check Step 1 checkbox System Test X step 1 I Place the Sealed Cyclohexane Standard samble inta the Samble Call step 2 Press Pun Test Button Test Report Delta Wavenumber Delta Intensi DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 85 Press Run Test button in Step 2 group box The system takes the cyclohexane spectrum identifies the cyclohexane peaks and updates the System Test window with test results System Test for Dimension P1 HR Raman System LSI RamanSoft File Edit System Acquisition Analysis Tools View Help eeg HORE EE 7 A CI UN EY Nen Step 1 Iv Place the Sealed Cyclohexane Standard Sample into the Sample Cell Processed Data Raw Data Step 2 Press Run Test Button Test Report Delta Wavenumber Delta Intensit Intensity System Test Passed OK Cancel 1 384 8 2 426 5 5 3
48. and locate the current SpectrumPredict application Two SpectrumPredict Application Interfaces This might occur if the user has clicked OK on the SpectrumPredict Application Warning window see SpectrumPredict Application Has Already Started in this section and then proceeded to DRS RS1 3 UM 2006 06 26 172 Chapter 7 The SpectrumPredict Module restart the SpectrumPredict application see Restarting the SpectrumPredict Application in this section In this case the user can launch a second SpectrumPredict interface without being warned again Close the newly started SpectrumPredict application No Action Occurred After Pressing Predict The laser might be off as the system automatically turns the laser off if there is no sample acquisition for 30 minutes Click on System Laser Setting Laser On to turn the laser on from the RamanSoft main menu See section RamanSoft Trouble Shooting in Chapter 5 for more information SpectrumPredict Application Warning If the following window appears after pressing Predict on the SpectrumPredict interface SpectrumPredict X An action cannot be completed because a component LSI RamansoFt is not responding Choose Switch Ta bo activate Ehe component and correct Ehe problem Switch To Retry Cancel The laser might be off as the system automatically turns the laser off if there is no acquisition for 30 minutes Click on Switch To button The Laser Power Status W
49. auto mode with user validation using the sealed cyclohexane standard sample or in manual mode using any other standard sample that the user chooses Auto Laser Wavelength Calibration 1 Check the Laser Wavelength Calibration checkbox in the System Calibration window 2 Putthe sealed cyclohexane standard sample in the sample holder Click on System gt CCD Configuration to set the New Integration Time to be 1 sec 3 Click on the Calibrate button RamanSoft starts to acquire the cyclohexane spectrum and identifies the pixel position of the maximum peak which are shown below and also in full page view in Appendix III The maximum SONEN p eak identified on a Dimension P1 HR Raman System LSI RamanSoft i 1 2 81 x File Edit System Acquisition Analysis Tools View Help gt bd Processed Data System Calibration Raw Data O wavelength Calibration f Use Mercury Araon Lamp Use Other Lamp Maximum Peak Information Pixel Number 339 75 When Halogen lamp set click usus Raman Shift 801 1 cm 1 Calibrate button Calibrate Continue Cancel Laser Wavelength Calibration Current Laser W avelength 785102 nm When Cyclohezane y set click Calibrate button O Intensity Calibration Intensity Calibrate Sample30213155926 1 raw 339 8 46766 0 800 1100 1200 1300 600 700 Pixel Number Ready Tee aee pn DRS RS1 3 UM 2006 06 26 96 Chapter 5
50. display it in the Analysis Window 3 Press the Predict button The spectrum and the prediction results are displayed on the SpectrumSearch interface Opening a Saved SPC File 1 From Spectrum Acquiring Loading group box choose Open SPC File 2 Browse to locate the SPC file saved either through the SpectrumPredict interface or through RamanSoft Note that in RamanSoft if GRAMS Format spc is checked in the File Save Preference window the acquired spectrum will also be saved in SPC format in addition to the DRS RS1 3 UM 2006 06 26 168 Chapter 7 The SpectrumPredict Module LSI format and the text format We recommend that all spectra be saved in SPC as well in RamanSoft so that they will be readily available for all GRAMS functionalities Spectrum 4cquinngLoading C Acquire Mew Spectrum Pass Existing Spectrum Browse Open Saved SPC File Janual predict sample3021 11644558b 1 pc Browze 3 Press the Predict button The prediction results are displayed on the SpectrumSearch interface Viewing the Prediction Results The prediction results are listed on the upper right section of the SpectrumPredict interface in a table form Each row constitutes a prediction item If a sample is composed of two constituents Constituent 1 Constituent 2 there will be two line items rows for each experiment selected for quantitative predictions such as PLS 1 PLS 2 and PCR For qualitative prediction method
51. display mode System Automation All the data processing and analysis methods can be automated so that once a spectrum is acquired and displayed in the Acquisition Window the pre configured data processing analysis method s can be applied to the acquired spectrum and the processed spectrum is simultaneously displayed in the Analysis Window From Acquisition gt Setup change the filename prefix to cycloSA DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour 53 From Analysis gt Algorithm Setup configure the algorithms desired Set Background Removal and Peak ID algorithms as those in Section Spectrum Processing Analysis From System gt Automation gt Setup check Background Removal and Peak Identification and click OK System Automation Setup l x Acquisition Background Subtraction Data Processing Smoothing Normalization Iw Background Removal Data Analysis Iw Peak Identification Peak Area Click Hog on the Acquisition Window Toolbar to acquire a spectrum If the Acquisition Window Toolbar is absent click anywhere in the Acquisition Window to bring it up The raw spectrum is displayed in the upper Acquisition Window and the background removed and peak labeled spectrum is displayed in the lower Analysis Window LSI RamanSoft l 81 x File Edit System Acquisition Analysis Tools View Help eM 5 amp 8 T7s END LSI RamanSoft Processed Dat
52. double click the RamansSoft shortcut icon e Choose the default configuration file by clicking on the Default rcf file icon and click Open 21x Look in GC Configuration e e EX Default nck File name Files of type Raman5 oft Configuration Files RCF Cancel E e Wait till the Laser Power Stabilizing Progress Window and the CCD Temperature Warning Window disappear takes 15 seconds and 2 3 minutes respectively DRS RS1 4 UM 2008 09 23 Chapter 4 A Quick Tour 35 Laser Power Stabilizing Progress Window l x Laser power is stabilizing Please watt CCD Camera Operating Temperature Warning Window x The CCD camera operating temperature has not reached the demand temperature Any data acquisition will nat be accurate Please walt Current Temperature C e Demand Temperature C 25 EN Press OK on the System Test Prompting Window to perform a system test System Test Prompting Window q Perform System Test e The System Test window outlines the steps for performing the system test Check Step 1 and put the sealed cyclohexane standard sample in the internal sample cell or the External Sampling Module If the External Sampling Module is used be sure to close the lid System Test X step 1 I Place the Sealed Cyclohexane Standard samale into the Samnle Cell step 2 Press un Test Button Test Report Delta Wavenumber Delta Intensi
53. entry 1 indicates OK status 4 indicates a Deleted status i e the spectrum has been deleted from the library The text information that the user inputs in the Chemical Name field of the SpectrumSearch interface when the spectrum is first acquired to be added to the library The actual spectrum of the library entry Displayed as i e not displayed in SpectrumSearch The text information for the library entry consisting of the contents in the memo field plus information such as Add a New One which is not displayed when the Textinfo field of a library entry is clicked The peak positions and relative intensities on a scale of O to 9 of all the peaks of a library spectrum extracted by SpectrumSearch Spectral ID The copyright info if the library or library spectrum is imported from a copyrightable source The molecular structure file related to the library entry The related database source DRS RS1 3 UM 2006 06 26 140 Chapter 6 The SpectrumSearch Module Create New Library From Library Management choose Create New Library Browse to a folder into which the library is to be placed and enter a name for the library ES Look in C3 Lib n ex E3 E My Recent Documents Desktop My Documents My Computer wa File name TestLitl y LY a Files of type Lig lib y Cancel Places Open as read only Zi Click Open The new library is created but em
54. f Acquire New Spectrum Pass Existing Spectrum From RamanSoft C Open Existing SPC File Chemical Mame Caffeine Save Spectrum As File Mame ata Manual Lib Catfeine spe Browse Save Spectrum 3 Inthe Chemical Name field enter the name of the sample Be sure to enter a meaningful name as this is the name of the sample that is to be stored in the Memo field in the library when the spectrum is added to the library This field is also retrieved from the library when a search is performed 4 Inthe Save Spectrum As File Name field enter the file name and path where the library spectrum is to be saved The user can use the Browse button to browse to an existing directory filename so that the file path name is conveniently populated to save some typing DRS RS1 3 UM 2006 06 26 148 Chapter 6 The SpectrumSearch Module 5 Putthe sample in the sample cell If the External Sampling Module is used make sure to close the lid 6 Click Save Spectrum The spectrum is acquired displayed in the upper panel of the Spectrum Display group box of SpectrumSearch interface and saved iw SpectrumSearch E Oj xl File Library Management Library Search Spectrum Acquisition And Search Acquire New Spectrum C Pass Existing Spectrum From RamanSoft C Open Existing SPC File Chemical N ame Caffeine Save Spectrum As File Name Spectrum Displ ataManualLibiCaffeine spc Browse pecHum nispay
55. files from the same directory pen LLLI Look in E LibData t er Fae ps Acetone0203 161747 1 Cyclohex bh Ethanol02 Toluene0203161950 1 P UnknSample0203171142 1 File name Toluene0203161950 1 raw Acetone020316 Files of type Raw Spectrum File raw Cancel Z Da DRS RS1 3 UM 2006 06 26 6 Chapter 5 RamanSoft Basic Functionalities and bring the files onto the Raw Data list or the Processed Data list on the RamanSoft File View Window One of the files is automatically displayed on the Analysis Window lal xi File Edit System Acquisition Analysis Tools View Help Gd mae UR W E LSI RamanSoft Processed Data Raw Data Acetone0203161747 1 raw Cyclohexane0203161226 1 1 Ethanol0203162319 1 raw MethyChlor0203170802 1 re Toluene0203161950 1 raw z e P 65750 59175 52600 46025 15 39450 Z 32875 26300 19725 13150 6575 1001 1201 1401 1601 1801 2001 Raman Shift cm 1 He Save As This allows the user to save a spectrum displayed in the Acquisition window as a raw spectrum file raw or save a spectrum displayed in the Analysis Window as a processed spectrum file pro File Edit System Acquisition Analysis Tools View Open Acqusiton Window Cla Save Analysis Window Ctrl V Preferences Print BRE Print Preview Print Setup a Exit Note that a spectrum displayed in the Analysis Window can also be saved as a r
56. first started the System Test Prompting Window appears A system test checks whether the instrument needs to be recalibrated or not by comparing the acquired spectrum from the sealed cyclohexane standard sample to the standard cyclohexane spectrum stored in the system The user can opt to perform or skip the system test System Test Prompting Window Perform System Test e If the user clicks OK a system test dialog window will then appear to allow the user to perform a system test and the user will get test results instantly to decide whether the system needs to be recalibrated or not for details see Section System Test in this chapter If the user clicks Skip the user can then proceed to use the system assuming that the system stays calibrated and do not need a re calibration The Main Menu System Toolbars and Frame Status Bar The Main Menu The main menu contains File Edit System Acquisition Analysis Tools View and Help menu items The function of each is described in detail in the following sections File Edit System Acquisition Analysis Tools View Help System Toolbars The full system toolbar includes the Function Toolbar the Acquisition Window Toolbar and the Analysis Window Toolbar c Ee s HOR ES 55 R2 Er LAENE FE f f Analysis Window Toolbar Function Toolbar Acquisition Window Toolbar DRS RS1 3 UM 2006 06 26 74 Chapter 5 RamanSoft Basic Functionalities The Function Toolbar
57. for shipping back to you In the case of international customers you should contact your local authorized representative or distributor for return or replacement information User Manual and Troubleshooting LSI has endeavored to make the User Manual comprehensive and complete with respect to the Dimension Raman unit Dimension P1 Dimension P2 and accessory hardware assembly and the operation of RamanSoft software You should read this manual thoroughly before operating this product DRS RS1 4 UM 2008 09 23 194 Warranty amp Service Buyer s Responsibility The foregoing Limited Warranties pertain solely to Original Purchasers of this product or parts obtained from Lambda Solutions Inc or an authorized representative distributor and are subject to the following terms and conditions 1 For repair or service on your Dimension P1 or Dimension P2 you must have your Service Tag Number available This number will be on your Invoice and on the back panel of the instrument For optional parts and accessories purchased separately you must retain your bill of sale invoice and submit a copy to Lambda Solutions Inc upon request for repair or part replacement You must notify Lambda Solutions or your authorized sales distributor representative within 30 days after you have taken delivery of this product or a part thereof that you consider defective With the exception of customers who have a verified claim of a technica
58. her own preferred settings for data acquisition processing and analysis in a future RamanSoft session RamanSoft Trouble Shooting This section describes the trouble shooting protocols for the RamanSoft basic functionalities CCD Camera Communication Failure If the CCD Camera Initialization Warning Window appears when RamanSott is first started CCD Camera Initialization Warning Window x CCD Camera Initialization Failed Check Camera Connection or Camera Status The USB 2 0 cable between the Dimension P Raman unit and the computer may not be properly connected Connect the USB 2 0 cable make sure that the two ends of the USB cable is push tight and restart RamanSoft If the USB 2 0 cable is connected properly and the above window still appears there could be one RamanSoft application already started in which case there should be two RamanSoft icons displayed on the Windows task bar Close the second RamanSoft application If the second RamanSoft application is used to acquire data despite the CCD camera communication failure warning no data will be acquired as the CCD can only communicate to one active RamanSoft application and the Acquisition Window would display the following DRS RS1 3 UM 2006 06 26 132 Chapter 5 RamanSoft Basic Functionalities Intensity 400 1500 1800 2000 2200 2400 2600 2800 Raman Shift cm 1 200 400 600 300 1000 1200 1 Note that if the USB 2 0 cable is disconnected during a Ra
59. highlight the library path name and click Ok in the Select Library window The newly added library spectrum is shown as the last entry row after other entries for spectra that are already in the library RiowStatus Calene mM CafieiellAd a newon223479 IBSSEGS TH AscoicAdd MN Ascorbic Aidid and 164 045 M73392 5 ChcAcd m ChicAciifiddanewd 18114720 182891 Puwae WM JPyuvatell amp dd a new or 385 833 1I390182 111 Delete a Spectrum This allows for deleting a spectrum from a library Deleting a spectrum from a library requires knowing the Liblndex number for this spectrum in the library Lib ndex is a sequential integer number starting from 0 assigned to the spectrum when it is first added to the library This number can be found when the library is being searched as shown in the highlighted Lib ndex column in the below figure Hil Jualit Memo LibH ame LibPath Liblndex EN 2 611 036E 02 Suecinic Acid TestLib lib CALS A amanD atawi ag 3 0928231 AscobicAcd TesLbib ___ CALSI RamanData Mal i 09858588 Pwuwste TesLbib CALS Pamana ME C 09859523 These TesLbib C ALSRRamarDaisiMal Te 03993524 Caffeine Teslbib CALSRHamarDaiaiMafi Once the LibIndex for the spectrum is known click on Library Management Delete a Spectrum to bring up the Select Library window highlight the library in which the spectrum is going to be deleted Click OK
60. in the File Save Preferences window accessed through File gt Preferences If acquired from the SpectrumSearch interface the user needs to set the acquisition parameters from the RamanSoft main menu This section describes how to acquire spectrum from the SpectrumSearch interface for library creation 1 Setup acquisition parameters from RamanSoft main menu a Set up CCD integration time and other CCD camera parameters through System gt CCD Configuration Set up Frames Per Measurement Sample Name Sample Info File Prefix and file Path through Acquisition Setup Note that even though the files saved here are not used for library creation it is recommended that these files be saved so that the spectra can be retrieved and displayed in RamanSoft for future reference If automated data processing methods are desired set them through System gt Automation gt Setup Configure data processing algorithms through Analysis Algorithms Setup for the chosen data processing methods in c Remember to click Apply button on the Algorithm Setup page after an algorithm is configured Note If no data processing methods is chosen in the System Automation Setup window the user needs to make sure that System Automation On is checked so that the acquired data can be passed to the SpectrumSearch interface 2 n Spectrum Acquisition and Search group box choose Acquire New Spectrum Spectrum Acquisition amp nd Search
61. on the Acquisition Window DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 107 Intensity 200 400 600 800 1000 1200 1400 1500 1800 2000 Raman Shift cm 1 For the user s comparison the original spectrum 10 aqueous acetone in glass vial prior to background subtraction is shown in the following figure In the above figure the dip between 1000 1600 cm could be due to an incomplete match between the measured sample and the background sample gt 5 wo o 200 400 600 800 1000 1200 1400 1600 1800 2000 Raman Shift cm 1 Acquiring a Spectrum with Specific Background Subtraction To acquire a spectrum and subtract a specific background from it take the following steps 1 In the Background Subtraction group box of the Acquisition Setup window click on Specific Background radio button The textbox field beneath it becomes available Background Subtraction Curent Background Specific Background 2 Press the browse button to the right of the textbox field to locate a file that contains a background spectrum that the user intends to use This background spectrum is acquired and saved into a file previously either through Acquire Background or through an acquisition session just like with regular samples DRS RS1 3 UM 2006 06 26 108 Chapter 5 RamanSoft Basic Functionalities A 8 3 xl Ep E 1075 4 AceD207120754 1 cyclohexane0207104031
62. point DRS RS1 3 UM 2006 06 26 Chapter 8 The Real Time Monitoring Module 183 RTM Go Names se Tgpe 0 E CHRTM 2KB Text Document TlcHRTM 1 22KB RAW File CHRTM 1 36 KB Text Document FA CHRTM 2 22KB RAW File CHRTM 2 36 KB Text Document Tr cHRTM 3 22KB RAW File CHRTM 3 36 KB Text Document FA CHRTM 4 22KB RAW File CHRTM 4 36 KB Text Document FACHRTM 5 22KB RAW File B CHRTM 5 36 KB Text Document TAICHRTM 6 22KB RAW File CHRTM 6 36KB Text Document TACHRIM 7 22KB RAW File B CHRTM 7 36 KB Text Document TAICHRTM 8 22KB RAW File B CHRTM 8 36 KB Text Document TAICHRTM 9 22KB RAW File B CHRTM 9 36KB Text Document A cHRTM 10 22KB RAW File B CHRTM 10 116 KB Text Document es CHRTM 10M pro 74KB PRO File FA cyclohexane0213193812 1 22KB RAW File E cyclohexane0213193812 1 36KB Text Document Individual files also termed single files for each measurement point These files are named using the Core File Name appended with an index number for each time point and they are regular RamanSoft files i e raw files pro files if any data processing methods are configured through System Automation txt files and spc files if GRAMS Format option is checked in File Preferences In the above figure files CHRTM 1 CHRTM 10 are such files Note that for time critical process i e the Disable All Data Processing During Measurement option is checked in the Real Time Monitoring Configur
63. position on Dimension P Raman Note If the Laser Key Switch is at ON position and nonetheless the Laser Status Warning Window appears clicking OK in the Laser Status Warning Window and subsequent acquisition action will keep bringing up the Laser Power Status Warning Window and the Laser Status Warning Window there could be a loss of communication between the computer and the Dimension P Raman such as a disconnection of the USB 2 0 cable In this case exit RamanSoft connect the USB 2 0 cable and restart RamanSoft White Noise Spectrum Acquired If the spectrum acquired appears to be a white noise spectrum in the Acquisition Window Intensity 1400 1600 1800 2000 200 400 600 800 1000 1200 Raman Shift cm 1 and the sample is placed properly in the internal sample cell or the External Sampling Module and that it is believed to have a Raman signal the laser might be off the program turns the laser off automatically if the system has been idle for more than 30 minutes Go to System Laser Setting and make sure that Laser On is checked If not click on System Laser Setting Laser On to turn the laser on See the following section Turn Laser On From RamanSoft for more details Turning Laser On From RamanSoft Even if the Laser Power key switch is in the ON position there may still be no laser power output The laser is turned on automatically in the following two cases a When the Laser Power key switch is turned t
64. sample spectrum A calibration file can contain several experiments with each experiment containing one of the five calibration types PLS 1 PLS 2 PCR PCA and Discriminate These calibration types can be combined with other model building conditions please refer to PLSplus IQ User s Guide for details to build a specific experiment 1 In the Q Predict Select Cal File group box of the SpectrumPredict interface click Browse button 2 The Select Cal File Name window appears Browse to locate the calibration file and click Open 3 The experiments created in the calibration file are then loaded in the text window under the IQ Predict Select Cal File group box The user can choose any or all of the available experiments for prediction here all four are chosen IQ Predict Select Cal File c Msiramandatatourspredictchmcb cal Experiments 1 FLS5 1 Default Esperiment z FL5 2 Default Experiment Mi El 3 FCH Default E periment 42 g 4 Discriminate Default Experiment 3 pg 4 1 Sat la Predict DRS RS1 3 UM 2006 06 26 166 Chapter 7 The SpectrumPredict Module Acquiring Loading a Spectrum for Prediction There are three ways that the user can perform a spectrum prediction the user can acquire a spectrum and perform prediction on line the user can pass an existing spectrum displayed in the RamanSoft Analysis Window or the user can pass a spectrum that was previously acquire
65. set click Calibrate Her Un 1601 180 Raman Shift mm v Laser Wavelength Calibration x Current Laser Wavelength 704 969 nm When Cyclohexane set click Calibrate button Calibrate 219 9 31704 0 Maximum Peak Information Pixel Number 219 875 Raman Shift 801 1 cm 1 Continue Cancel Save 0 100 200 300 400 500 600 F00 800 900 1000 1100 1200 1300 Pixel Number Spectrum Point Wavenumber 1263 56 Intensity 6086 NUM DRS RS1 3 UM 2006 06 26 193 Warranty amp Service Limited Warranty Lambda Solutions Inc Lambda Solutions LSI us we our makes the following limited warranties These limited warranties extend to the original purchaser you only and no other purchaser or transferee L SI has complete control over these warranties explicit or implied and may alter or discontinue any or all warranties at any time Basic Limited One 1 Year Warranty LSI warrants this product against defects in materials and or workmanship for a period of up to one 1 year after shipment In the case of lasers this warranty is for ten thousand 10 000 hours or up to one 1 year whichever comes first LSI will repair or replace any defective part without charge to you You must deliver the entire product to LSI after receiving a Return Authorization You must pay for shipping to LSI and
66. spectrum the Analysis Window displays the processed spectrum when system automation is turned on or a spectrum retrieved from the file system through File Open The File View Window displays the lists of raw and processed spectrum files in the current RamanSoft session The ToolTip mouse pointing to a filename shows file info such as date time CCD temperature integration time etc The On Line mode is designed to provide the user with the options to acquire a spectrum and perform data processing simultaneously or to perform data processing analysis on previously acquired spectrum in the Analysis Window and in the mean time to acquire new spectrum in the Acquisition Window Off Line In the Off Line mode only the File View Window and the Analysis Window are available the Analysis Window occupies a larger screen area for better data display compared to that in the On Line mode DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 81 Analysis Window alax Fie Edt System Acquisition Analysis Tools View Help Co H Deg uwuk S SINE p BROBI51613128 pro File View Window An pS 400 600 800 1000 1200 1400 1600 1800 2000 2200 2400 2600 Raman Shift cm 1 Ready The Analysis Window displays the spectrum retrieved through File Open and the File View Window displays the raw or processed spectrum file lists with ToolTip showing file info such as file date time CCD temperature integration time etc
67. spectrum reaches the optimum Intensity level click on Acquisition Stop Acquire or press dtp to stop the continuous acquisition DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities Continuous acquisition of the LS 1 Cal Ocean Optics Inc calibration lamp spectrum on a Dimension P1 HR Raman Jeon LSI RamanSoft 281 x File Edit System Acquisition Analysis Tools View Help SU SBS Cu mmaummm LSI RamanSoft Processed Data Raw Data Intensity 1000 1200 1400 Raman Shift cm 1 Intensity 1000 1200 1400 Raman Shift cm 1 Spectrum Point Wavenumber 866 90 Intensity 8247 The LS 1 Cal Ocean Optics Inc calibration lamp spectrum on a Dimension P1 SR Haman System La 800000 l8lx File Edt System Acqueiion Andys Took Wew Hep rel cd e LL LST Pamanisoft 3 Processes Data x Raw Data O wevelanath Calibration 7 F Intensity Cakhration Pa E Tun o ii Calbrale L Laser Wavelength Calibration Curent Laser Weenelerath PASS nen B 800 1000 1200 1400 1600 1800 2000 2200 2400 Raman Shift cm 1 Peirt M 7 Click on the Calibrate button in the System Calibration window RamanSoft acquires the calibration lamp spectrum and performs the Intensity calibration automatically DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 95 Laser Wavelength Calibration Laser wavelength calibration can be performed in
68. the constituents of the samples are specified The corresponding constituents in the unknown sample are then predicted By Calibration This is to group the prediction results organized by calibration type A type calibration file Cal file contains experiments built from one of the five calibration types PLS 1 PLS 2 PCR PCA and Discriminate DRS RS1 3 UM 2006 06 26 Chapter 7 The SpectrumPredict Module 165 Data Range Start Wavenumber The start wavenumber for the sample spectrum and the spectral residual i e the difference between the sample spectrum and the predicted spectrum plot End Wavenumber The end wavenumber for the sample spectrum and the spectral residual plot Note that the data range is only used for displaying the spectrum and residual on the opectrumPredict interface If the user intends to use selected regions of the spectrum for prediction the user needs to create a calibration file with the selected regions Please refer to PLSplus IQ User s Guide for how to do so Performing a Spectrum Prediction Loading a Calibration File The calibration file is created using Thermo Electron Corporation s GRAMS AI with PLSplus IQ add on Please refer to the Reference Guide chapter of the PLSplus IQ User s Guide for creating a calibration file Once the calibration models or experiments are set up in the calibration file RamanSoft can load those experiments to perform on line or off line prediction of a
69. the laser shutter and performs a dark current measurement for the integration time and frames per measurement chosen The shutter is turned on after the dark current is taken Note that every time the CCD configuration CCD temperature integration time acquisition speed gain setting and or frame averaging are changed the system automatically re takes the dark current prior to a data acquisition The following figure shows a dark current spectrum Here the first few pixels read lower dark current and this is a characteristic of this specific CCD camera Intensity 1500 1800 2000 200 400 600 800 1000 1200 1400 Raman Shift cm 1 Background The Background submenu allows the system to acquire a spectrum and save it into the background data buffer This spectrum can also be saved into a file If the Background submenu is clicked multiple times the background data buffer is updated with the most recent background acquisition Acquiring a Spectrum with Current Background Subtraction To acquire a sample spectrum and subtract a current background spectrum from the acquired sample spectrum do the following 1 Put the background sample into the sample cell In the Background Subtraction group box of the Acquisition Setup window choose Current Background Set other acquisition parameters such as laser power CCD integration time frame averaging Background Subtraction Curent Background C Specific Background AER
70. to Arbitrary Point Input Position 1000 Apply e Click on Cc in the Analysis Window Toolbar to clear the Analysis Window In the File View Window double click on the file name Cyclohexane raw in the Raw Data list to bring the spectrum to the Analysis Window e Click Apply to apply the default n Full Range normalization algorithm to the spectrum which normalizes the spectrum to the maximum peak intensity The normalized spectrum is now displayed in the Analysis Window Note that the maximum intensity is scaled to 100 arbitrary units for a normalized spectrum e To save the normalized spectrum click File Save As Analysis Window and save the normalized spectrum as CyclohexaneN pro Background Removal e Click on the Background Removal tab to bring up the Background Removal Algorithms page DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour 47 E Smoothing Normalization Background Removal PeskiD PeakAra C Method 1 te Method Original 4 Background Removed Spectra C Original Spectrum and Background Only e Original Background and Background Removed Spectra e Click on C in the Analysis Window Toolbar to clear the Analysis Window In the File View Window double click on the file name Cyclohexane raw in the Raw Data list to bring the spectrum to the Analysis Window e Click Apply to apply the default Automatic algorithm to the spectrum which automatically removes the ba
71. touch the optical surface DRS RS1 3 UM 2006 06 26 2 System Setup To minimize risk to users or to system components turn the Dimension Raman unit OFF before any cables are connected or disconnected System Components Upon unpacking check that you have all the components to set up a Dimension Raman system A complete system consists of e Dimension P1 Raman or Dimension P2 Raman e Vector Raman Probe e External Sampling Module e Laser Fiber thin black cable e Signal Fiber thick black cable e Power cord for Dimension P Raman e Laser Power Key e Sealed cyclohexane standard sample e USB 2 0 cable e RamanSoft CD ROM e Dimension Raman System User Manual e Internal Sample Cell Handle for switching sample compartments of the internal sample cell of Dimension P1 Raman e Optional Microscope Raman Microscope Adaptor Calibration Kit e Optional Additional Software GRAMS AI 7 0 with PLSplus IQ add on or IQ Predict Spectral ID and their corresponding user manuals DRS RS1 4 UM 2008 09 23 8 Chapter 2 System Setup Standard Components Dimension P1 Raman Dimension P2 Raman Vector Raman Probe Laser Fiber Signal Fiber p w Internal Sample Cell Handle Dimension Raman P External Sampling Module for Dimension P1 Power Cord and Laser Power Key Sealed Cyclohexane USB 2 0 Cable Standard Sample Dimension Raman System DRS RS1 3 UM 2006 06 26 Chapter 2 System Setup User
72. we pay for shipping back to you For further information on support and returns contact us at 781 478 0174 or www lambdasolutions com Field service or part replacement will be performed at the discretion of LSI In the case of international customers you should contact your local authorized representative or distributor for repair information Basic Limited One 1 Year Warranty on Standard 8 Optional Accessories LSI warrants all accessories standard and optional against defect in materials and or workmanship for a period of up to one 1 year after shipment These items include the External Sampling Module Vector Raman Probe and Raman Microscope Adapter LSI will replace or repair items at no cost to you You must pay for shipping to LSI and we pay for shipping back to you Returns or replacements are accepted by LSI only after the issue of a Return Authorization In the case of international customers you should contact your local authorized representative or distributor for return or replacement information Princeton Instruments PIXIS CCD Camera For information on warranty for the Princeton Instrument PIXIS CCD camera unit please refer to their warranty enclosed below You must contact LSI regarding all warranty and service granted by Princeton Instruments CCD repair or replacement requires shipment of the entire product to LSI Failure to return CCD s through LSI voids this limited warranty You must pay for shipping to LSI and we pay
73. with both the ascending side and the descending side of the library spectra peaks Double side peak search should give more accurate search results DRS RS1 3 UM 2006 06 26 150 Chapter 6 The SpectrumSearch Module search Type Full Spectrum Search Algorithm Correlation a Peak Search Text Search Under the Type Raw scoring scheme a number closer to 100 means a good hit quality and a number closer to 0 means a poor match for peak search Under the Type Scaled scoring system a number closer to 100 indicates a good match and a number closer to 0 indicates a poor match Text Search Text Search can be used to search each library entry by what is stored in its memo field This search mode does not require an unknown spectrum to be loaded It is used to quickly locate a library spectrum using the information in the memo field of the library search Type C Full Spectrum Search Algorithm Correlation Peak Search a Text Search Cyclohexane Acquiring Loading Spectrum for Library Searching There are three spectrum search modes acquiring a new spectrum opening an existing spectrum from RamanSoft or opening an existing SPC file to perform library searching Acquiring a New Spectrum This is the RamanSoft on line search mode To acquire and search an unknown spectrum in one step proceed with the following procedure most of which are the same as tha
74. with your system To do this type in C ALSANRamanDataWour2 in the Path field and the program will automatically create the subfolder ATour2 within RamanData Setting File Preferences e From the main menu choose File Preferences the File Save Preferences window appears File 5ave Preferences X File Save Format MW LS Format raw pro jw Text Format tet jw GRAMS Format spc Cancel DRS RS1 3 UM 2006 06 26 40 Chapter 4 A Quick Tour By default each acquired spectrum is saved in LS Format raw for raw spectrum pro for processed spectrum Text Format txt and GRAMS Format spc so as to conveniently import data to Thermo Electron Corporation s GRAMS software suite such as GRAMS AI For this tour we ll only save the data in the default LSI Formats and the Text Format by deselecting the checkbox for GRAMS Format spc File 5ave Preferences X File Save Format MW LSI Format raw pra e Text Format 7 Est GRAMS Format spc Cancel Acquiring a Spectrum Before acquiring a spectrum and saving it into a file it is helpful to view the spectrum under current acquisition settings and probe working distance first and if desired the acquisition settings can be adjusted according to the quality of the spectrum This can be done through the Continuous Acquire function of RamanSoft Getting Ready e Put the sealed cyclohexane standard that com
75. 2 PassiPPPP Pass Pass Pass Pas Constituent Constituent 1 Calibration PLS 2 Default Experiment Sample Pred Value M Distance Limit Tests Scores Test Residual Test M D Sample SPC 0 5248677 O 5O0BZ33Z PasziPPPP Pass Pass Pass Pas Constituent Constituent Calibration PLS Z Default Experiment Sample Pred Value M Distance Limit Tests Scores Test Residual Test M D Sample SPC 0 4751323 O 50823327 PasziPPPP Pass Pass Pass Pas Constituent Constituent 1 Calibration PCR Default Experiment Sample Pred Value HM Distance Limit Testes Scores Test Residual Test H D Sample PC O 5249133 O 5081134 PaszziPPPP Pass Pass Pass Pas Constituent Constituent Calibration PCE Default Experiment Sample Pred Value M Distance Limit Tests Scores Test Residual Test M D Sample SPC 0 4750867 O 5081134 Pass PPPP Pass Pass Pass Pas 4 Print Press Save to save the prediction results as Rich Text File RTF or as plain text file txt Press Printto print the report Press Close to close the SpectrumPredict Report window SpectrumPredict Troubleshooting SpectrumPredict Application Already Started If the SpectrumPredict application is already started and the user clicks on RamanSoft Tools gt i l SpectrumPredict or the SpectrumPredict icon 4 on the Function Toolbar the following warning window will appear SpectrumPredict Application Warning X SpectrumPredict Application has already started Click Ok
76. 201 1401 Raman Shift cm 1 Ready Analysis Window DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour 37 The Acquisition Window displays the acquired raw spectrum of cyclohexane the Analysis Window displays the processed spectrum here the background removed and normalized cyclohexane spectrum see later sections on RamanSoft Data Processing methods and the File View Window displays Raw Data files and the Processed Data files for the current RamanSoft session Double clicking any of these files places that raw or processed spectrum in the Analysis Window Acquiring a Spectrum Before a spectrum is acquired the user needs to set up acquisition parameters which include setting up the laser power the CCD integration time the number of frames to average in one measurement the file name and directory etc Note that for the system test as shown above these parameters are automatically set by the system Setting Laser Power e From the main System menu of RamanSoft File Edit System Acquisition Analysis Tools View Help e choose System Instrument Make sure that On Line is checked File Edit System Acquisition Analysis Tools View Help BEY On tne aser Seting IU Off Line CCD Configuration System Test Calbration e Goto Laser Setting make sure that Laser On is checked Instrument b Laser Setting d w Laser On Shutter On CCD Configuration ERA Power Adjustment nes Pow
77. 22 Dew 1 42 Raman Sh 500 0 600 0 65796 1 1 00 720 0 760 0 9609 0 0 15 1310 0 1340 0 12489 7 0 19 pasa tel Delete Clear All Save Delete _ClearAll Save 1801 1001 1401 1601 1201 Raman Shift crn 1 Ready que aen n To remove a peak from the peak area calculation the user can select a row in the Peak Start End Positions group box by clicking anywhere on the row in the text window to highlight this row press Delete button then click Apply This row is then removed from the text window as well as the Peak Area List window and the corresponding peak is de labeled in the DRS RS1 3 UM 2006 06 26 120 Chapter 5 RamanSoft Basic Functionalities Analysis Window Alternatively the user can select the row that corresponds to that peak by clicking anywhere on the row in the Peak Area List window to highlight this row and then press Delete button on the Peak List Window The remaining peaks are re ordered with new index numbers The figure below shows that peak 2 in the above figure is deleted LSI RamanSoft Analysis Setup x File Edit System Acquisition Analysis Tools View Help z gt ens Smoothing Normalization ld SOS ir hb OBESE NEO TIC Background Removal Peak ID Peak Area nano m Peak Area Algorithm Processed Data Raw Data Area Type AreaRatio C Raw Net To Peak E id Method C Manual Auto r Enter Peak Star
78. 800516 12 10286 922 45 Dess Z Wavelength Calibration 3 54 25 801 479 13 1141 5 4 12262 810 369 14 1105 0 Cul f Use Mercury rgon Lamp M ssra er5s 15 i387 o C Use Other Lamp AE ES EL XS O Intensity Calibration 365 75 76 7 0 8 3735 When Halogen lamp set clic 9 4605 Calibrate button 10 586 37 O Laser wavelength Calibration Current Laser Wavelength 785102 nm Continue Cancel set click Calibrate button Calibrate 1 3 3 764 0 2 47 5 868 0 3 54 3 926 0 4 122 6 1962 0 5 131 4 4667 0 6 249 3 3743 0 355 8 2377 0 8 373 5 2366 0 3 460 5 332 0 10 586 4 145 0 11 588 0 164 0 12 1028 6 1954 0 13 1141 0 330 0 Save 800 900 1000 1100 1200 1300 600 700 Pixel Number Spectrum Point Wavenumber 525 53 Intensity 19 DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 91 By zooming in to the peak 10 and peak 11 region as shown in the below figure we can identify that the extra peak is peak 10 laix File Edit System Acquisition Analysis Tools View Help LSI RamanSoft Processed Data Raw Data Wavelength Cz bration x CCD Temperature 75 0 C m Input Calibration Points Pixel Lambda Pixel Lambda 1 3 25 794 82 588 912 297 Insert X 11 atio 2 475 800 616 12 1028 6 922 45 Delete Wavelength Calibralion 54 25 801 479 13 1141 0
79. 97 5 Click on Continue button once the user has confirmed the Pixel Number reading of the maximum cyclohexane peak RamanSoft will then perform the laser wavelength calibration Manual Laser Wavelength Calibration 1 Put the user chosen standard sample into the sample holder Click on System gt CCD Configuration to set the New Integration Time to be 1 sec 2 Checkthe Laser Wavelength Calibration checkbox in the System Calibration window Choose Other Sample in the pull down selection menu 3 Click on the Calibrate button RamanSoft starts to acquire standard sample spectrum and identifies the maximum peak position 4 The Laser Wavelength Calibration window appears Both the Pixel Number and the corresponding Raman Shift value must be entered manually Laser Wavelength Calibration X h4aximum Peak Information Fisel Number H aman Shift em 1 cos The calibrated wavelength wavenumber and efficiency correction through intensity calibration are saved in C LSI RamanSoft Calibration The file is named using the system date and time including year e g 20050228084333 This is a text file with cal extension In addition spectrum data for wavelength calibration e g mercury lamp spectrum intensity calibration e g halogen calibration lamp spectrum and laser wavelength calibration e g cyclohexane spectrum are saved in C LSI RamanData CalibrationData These are files in LSI raw format and
80. Analysis gt Algorithm Setup Peak Area tab page Refer to the subsection Algorithm Setup under The Analysis Menu section in this chapter for details Auto File saving If there is one or more than one data acquisition processing analysis methods checked in the System Automation Setup window the system automation is turned on and both the raw and the processed spectra are automatically saved according to the Path and File Prefix fields set up in the Acquisition Setup window If no data acquisition processing analysis methods is checked in the System Automation Setup window but the user would like to save the raw spectrum automatically with the system generated filename the user needs to explicitly make sure that the Automation On is checked System Acquisition Analy Instrument k Laser Setting b CCD Configuration System Test Calibration Live Video Config Spectrumbearch SpectrumPredict Automation Setup w On The Acquisition Menu The Acquisition menu contains Setup Acquire Continuous Acquire Stop Acquire Dark Current and Background submenu items Acquire Continuous Acquire and Stop Acquire are more easily DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 101 accessed from the Acquisition Window Toolbar buttons as discussed in the beginning of this chapter Setup The Acquisition Setup window allows for setting up acquisition parameters before data acq
81. CC iic TK cL 19 Send Unit Back to Manufacture For Repairs cccocccccccnccccnnconccnccocnnnonnnnnnncnnonononnenononenenononos 19 3 Installing iFamano0ltL uui ion 21 RamanSoft and PVCAM Installation eerte 21 Setting up the LSI Laser control board USB 2 0 Interface ccccoccccoccnccccnncconnnccncnncnnnnonononononoss 32 DetatleEDIeE cone Sai LC Qp P ee 33 A QUICK TOUE oiii aoo isidro ii cinc 34 Star ng DimernslonsP RaMa Nais a Doe Salen mot casto bode o sues vien Sad 34 Starting aman SON staat sects dal eo pL 34 Acquirinoa 9SpeclPB TE a r LUE 37 ruego MP 37 Setting CCD Integration Time ococoonccnconocnnononcnncnnononcnnnnonnononennononnnnnnnnrnnnnnnrnnnnnnrnnonnnrnnnonaninns 38 Setting Acquisition Parameters ccccccseececceececcsseeeceseeeceeuseecseseessegeeessegeeessegsensssgeeenas 38 DRS RS1 4 UM 2008 09 23 Contents Setting Ple Pretendo ipud esl uds C es 39 PICO UIPING Gem dl t ctor ce 40 SAVING a SPECT bec B HM 42 Using a system generated file Name ooocccccconccccnccnncononcnnononnnnconanononnnnnnononnnnnonnrnnnnancnnonnns 42 Using a user specified file name o oooncccccocccncoconcnncnoconconononnonnnnnnnnnnnonnnnnnrnnnnnnnnnnonnrnnonancnnnnnas 43 Spectrum Processing Analysis ccccccscccccsseeccseseeeccesececseseecceuse
82. Dimension Raman System User Manual DRS RS1 4 UM 2010 10 26 The information in this manual is furnished for your use only and is subject to change without notice Lambda Solutions Inc LSI assumes no responsibility or liability for any errors or inaccuracies that may appear in this manual This documentation is the property of LSI and its licensors and it contains proprietary information of LSI Dimension P1 Dimension P2 Dimension M1 Dimension M2 Vector Raman Probe RamanSotft opectrumSearch SpectrumPredict and the LSI logo are registered trademarks or trademarks of Lambda Solutions Inc in the United States All other brand and product names are trademarks service marks registered trademarks or registered service marks of their respective owners Copyright O 2004 2005 Lambda Solutions Inc All rights reserved Copying modifying or distributing this documentation in violation of a license agreement confidentiality agreement United States Copyright Law or the copyright of any applicable foreign jurisdiction is expressly prohibited Contents Me WERENT UCI le RIDE 1 OVelVIEW OTEOSIUESS ere eee he sad osito alicia 1 How This Document Is Orgahlzed i anc ost diia 2 Manta Oda RIP to p NONE ETE 2 Safety Related Symbols Used in this Manual oocccccocccnccccncnconoccnnonononconanonnonanennnnoncnnnnnanonoos 3 Optional DocU Meneses 3 Ste MiS ae 3 Grounding and Salely suse betae e des dia 3 RE CAUU Siri 4 La
83. Discriminate Analysis only one row is generated Prediction Results Sample Calibration Match Corstituent Pred E E NSLSIAH amanD ata sha PLS 1 Default ICC CUT E EN E SLSIAH amanD ata sha PLS 1 Default Experime Yes Constituent2 0 47 EX E SLSIAH amanD ata h a PLS 2 Default Experime res Constituent 1 0 52 A E SLSIAH amanDlatar Mal PLS 2 Default Experime Yes Constituent2 0 47 E E SLSIAH amanD atasa PCA Default E spermen J E SLSIAH amanD atasa PCA Default E spermen EN E LSIAE amanD ata M a Discriminate Default Eq Yes More prediction results and statistics can be viewed by scrolling to the right of the window Note that the columns list all available result information statistics These columns are not configurable Note the configurations set in the SpectrumPredict Configuration window are for the report file only not for the prediction results as tabulated as above on the SpectrumPredict interface Sample Calibration Match Constituent Pred Value Actual Value Percent Diff The filename for the sample spectrum The calibration type i e the experiment loaded from the Cal file Whether the unknown sample matches the calibration samples Yes No Possible The constituents of the sample defined when the training data file tdf file is established The predicted concentration value of the constituent The actual value of the constituent For Validation calibration type only
84. E AE pi o a o m Cancel The user can then press the Continue button and the system automatically finishes the wavelength calibration If a peak is not identified by the program and thus is not displayed in the Pixel column the user can use the same procedure as described above to add the missed pixel number in First highlight or hold the left mouse button down in the peak textbox right after the missing peak click on the nsert button a new textbox with the same pixel number will then be inserted Type in the right peak pixel number of the missing peak in the textbox Once the user has confirmed all the peak readings the user can then click on the Continue button and the system will automatically finish the wavelength calibration Manual Wavelength Calibration 1 4 From the main menu click on System CCD Configuration to set CCD Integration Time to be 1 second Check Wavelength Calibration checkbox in the System Calibration window choose Use Other Lamp Press the Calibrate button RamansSoft will start acquiring the lamp spectrum and performing peak identification on the spectrum in the Analysis Window A dialog window will appear as shown below which allows the user to manually enter the pixel numbers and the corresponding wavelength in nm values of the peaks that the user chooses to use for the calibration The maximum number of peaks that can be used for the manual wavelength calibration is 20 DRS R
85. HOI Type TypeRaw Type Scaled Search Type Library Hit Spectrum Selection HitSpectrum 1 Hit Quality 0 005 Chemical N ame Cyclohezane e The search results are also saved in a text file located in the same folder as the library spectrum For e g CALSIMRamanDatalTounrlLiblUnknSample txt DRS RS1 3 UM 2006 06 26 62 Chapter 4 A Quick Tour P unknsample Notepad iml xl File Edit Format View Help Spectrum Search Results Hit Number Hit Qaulity Chemical Name Library Path amp Name Hit Number Hit Qaulity Chemical Name Library Path amp Name Hit Number Hit Qaulity Chemical Name Library Path amp Name Hit Number Hit Qaulity Chemical Name Library Path amp Name Hit Number Ab 4 747449E 03 cyclohexane C LSI RamanData Tour Lib TourLib lib 2 0 9763845 Acetone C LSI RamanData Tour Lib TourLib lib 3 O 9883868 Ethanol C LSI RamanData Tour Lib TourLib lib 4 0 9962935 Toluene C LSI RamanData Tour Lib TourLib lib 5 Hit Qaulity 0 9995027 Chemical Name Methylene chloride e From SpectrumSearch interface Click File gt Exit to exit the SpectrumSearch application Predicting a Spectrum To predict an unknown spectrum either qualitatively find a match to a known group of samples or quantitatively find the composition of a sample of known ingredients using the integrated RamanSoft and G
86. HQI type In the Type Raw scoring scheme for full spectrum search this number ranges from O to 1 or 1 414 the lower the score the better the match as shown in the above figure The chemical name of the sample that the user puts in the Chemical Name field of the Spectrum Acquisition and Search group box of the opectrumSearch interface when acquiring a spectrum for library creation The name of the library that the spectrum belongs to The file path of the library The index number for the library spectrum This number is the sequence number when the spectrum is first added to the library The first item added has a Liblndex number 0 the second item 1 and so on The actual spectrum of the library item Not displayed in SpectrumSearch The comment field i e Memo field for the library item and other information such as how the spectrum is added to the library e g by Adding New opectrum The peak table for the library item The peak table is a table of values where each entry consists of the X axis value of a local maximum in the spectral data followed by the relative intensity of the peak on a scale of 0 to 9 Entries are separated by the symbol The copyright of the library spectrum if it is from a commercial database This column is empty in SpectrumSearch DRS RS1 3 UM 2006 06 26 Chapter 6 The SpectrumSearch Module 155 MolFile The filename for the molecular structure of the sample that produced the li
87. In SpectrumSearch 16 bit is set as default When an unknown spectrum is searched against the library the unknown spectrum is scaled according to the same resolution as the library spectra XY Unit Selection The XY Unit Selection allows for the selection of x axis and y axis units Raman Shift cm is the default for the X Coordinate Unit and Intensity is the default for the as Y Coordinate Unit Data Source Type The default mode for Data Source Type is Optical Spectrum Data For SpectrumSearch do not select Mass Spectrum Data Other Configuration Settings If Apply Baseline Correction radio button is checked the GRAMS Auto Level Baseline Correction algorithm is applied to each spectrum when it is added into the library This method fits a best straight baseline to the non peak areas of data Thus it can only remove a linear slope background and it cannot remove arbitrary background shapes Please Remember not to check this option if RamanSoft Automatic Background Removal is enabled The user can choose to use Peak Search Double Side search algorithm for Peak Search The default algorithm is Single Side Peak Search algorithm in which the peaks from the unknown sample spectrum are compared to the peaks in a library spectrum with only the ascending side of the peak For Double Side Peak Search the peaks are compared with both the ascending side and the descending side Double side peak search should give more accurate matc
88. Index Conc Test 168 Configuration File 71 ConsituentOrder 168 Constituent 61 163 167 Continuous Acquire 15 16 39 40 92 99 103 132 Copy Acquisition View 77 Copy Analysis View 77 Create New Library 55 139 D Dark Current 99 104 Data Display Range 97 Dimension M1 13 14 Dimension P1 Raman 1 6 7 9 10 11 12 14 18 Discriminate 161 163 164 E Edit Menu 77 ErrDescription 154 ErrNum 154 Exit RamanSoft 69 External Sampling Module 1 4 6 7 11 12 15 34 39 147 150 192 F FFT Filter 98 108 File Menu 74 135 160 176 File Prefix 38 41 59 63 67 102 105 107 146 149 183 File View Window 36 41 42 44 45 46 47 49 51 76 79 80 112 182 Frame Status Bar 72 73 F Ratio 163 168 F Test 163 168 Full Spectrum Search 147 148 Function Toolbar 54 62 66 72 73 134 155 158 170 174 fuse compartment 18 H Help Menu 128 Hit 153 Infinity 1 CCD Camera 14 16 DRS RS1 2 1 UM 2005 07 05 198 Installing RamanSoft 2 15 20 Intensity Calibration 85 103 Intensity Ratio 48 114 L Laser control board 31 Laser Fiber 6 7 11 12 14 Laser Port 4 11 12 14 Laser Power Adjustment 37 81 Laser Power Key 6 7 12 13 14 15 Laser Power keyhole 12 13 14 Laser Power Stabilizing Window 71 Laser Safety 4 Laser Setting 18 36 40 78 80 132 156 165 171 Laser Status Warning 40 131 132 Laser Statu
89. LibPath Lb TourLib Iib CALSI RamanData Tour 2092 Acquiring a Library Spectrum The spectra for library creation can be acquired either from RamanSoft main interface see Section Acquire a Spectrum in this Tour or from the SpectrumSearch interface This section describes the method to acquire a library spectrum from the SpectrumSearch interface e From RamanSoft main menu choose System gt CCD Configuration Set the desired integration time e From RamanSoft main menu choose Acquisition Setup Set the desired repeats for each acquisition in the Frames Per Measurement textbox In the Path field under File Auto Save enter C LSI RamanData Tour Lib LibData Enter sample name and file prefix Note that the files in DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour 57 LibData are not used for library creation but as they are in LSI format they can serve as a future reference for the library spectra From RamanSoft main menu choose Analysis Algorithm Setup Go to the Background Removal page Make sure that the Automatic radio button is checked From RamanSoft main menu choose System gt Automation gt Setup Make sure that only the Background Removal checkbox is checked This is to ensure that the spectra acquired and entered into the library will have a flat background In Spectrum Acquisition and Search window choose Acquire New Spectrum Spectrum Acquisition And Search Acquire New Spectrum C Pass Exi
90. M Distance Limit Tests Scores Test Residual Test M D Sample SPC 1 346641E 02 1 863862 Pass PPPP Pass Pass Pass Pas Constituent Constituent 1 Calibration PCR Default Experiment Sample Pred Value M Distance Limit Tests Scores Test Residual Test M D Sample SPC 0 9864289 1 863917 Pass PPPP Pass Pass Pass Pas Constituent Constituent 2 Calibration PCR Default Experiment Sample Pred Value M Distance Limit Tests Scores Test Residual Test M D Sample SPC 1 357115E 02 1 863917 PassiPPPP Pass Pass Pass Pas From SpectrumPredict interface click File gt Exit to exit the SpectrumPredict application DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour 67 Monitoring a Process in Real Time To monitor a process in real time a peak or up to five peaks of interest need to be identified first from the spectrum of the sample of interest Either the peak intensity or the peak area can then be followed as a function of time Launching Real Time Monitoring Application From the main menu choose Tools Real Time Monitoring Tools View Help Spectrumbearch SpectrumPredict Real Time Monitoring Alternatively the user can click on the Real Time Monitoring icon Ru on the Function Toolbar gt A E T m An xh SpectrumPredict Real Time Monitoring File Open File Save Print Help SpectrumSearch The Real Time Monitoring main interface appears as follows e Real Time Monitoring x File Configura
91. RAMS IQ Predict interface SpectrumPredict a calibration file needs to be pre established through GRAMS AI with PLSplus IQ add on An unknown sample spectrum can then be acquired and predicted through SpectrumPredict Building a Calibration File e For the tour purpose a calibration file Cal file has been pre built this is also necessary for customers who opt to get Thermo Electron s IQ Predict alone instead of the full package of GRAMS AI with PLSplus IQ add on The Cal file along with the training data set that was used to build the Cal file is located at C LSI RamanData Tour Predict The training data set consists of 11 samples of cyclohexane Constituent 1 and methylene chloride Constituent 2 at various proportions Note that for real applications much larger sample sizes 25 samples or above are recommended to create more refined calibration files and thus to obtain more precise predictions e For users who would like to build their own calibration file please refer to Thermo Electron s PLSplus IQ User Guide to do so DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour Launching the SpectrumPredict Application e From RamanSoft main menu click Tools SpectrumPredict Tools wiew Help Spectrumbearch SpectrumPredict Real Time Monitoring l Alternatively the user can click on the SpectrumPredict icon on the Function Toolbar Ga Leda m TY IR de SpectrumPredict Real Ti
92. RS RS1 3 UM 2006 06 26 52 Chapter 4 A Quick Tour Click on C in the Analysis Window Toolbar to clear the Analysis Window From the Raw Data list in the File View Window click on files Cyclohexane raw CyclohexaneS raw 5 17 CyclohexaneN raw CyclohexaneB raw The spectra are overlaid using different colors The overlaid spectra can be processed simultaneously using the smoothing or the normalization methods Click N on the Analysis Window Toolbar to apply normalization to the spectra All the spectra should be normalized to the maximum peak the normalization algorithm used can be checked and changed by clicking A on the Analysis Window Toolbar and go to the Normalization page la x File Edit System Acquisition Analysis Tools View Help Sa PERS er Aa E E E EJ ESI E AEG LSI RamanSoft Processed Data 0203101303B 1 pro ECvclohexaneB pro CyclohexaneN pro CyclohexaneS pro Raw Data 0203101303 1 raw Cyclohexane raw cyclohexane0203101325 r Intensity 001 1201 1401 Raman Shift cm 1 Cyclohexane raw CyclohexanesS pro CyclohexaneN pro CyclohexaneB pro Intensity 1001 1201 1401 Raman Shift cm 1 Ready esed uc er e Note that on the Analysis Window Toolbar only El and N are available Click C to clear the Analysis Window and click Analysis gt Single Spectrum to switch back to the single spectrum
93. S1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 93 Wavelength Calibration Window X Input Calibration Points Pixel Lambda Pixel Lambda i b 11 0 0 Insert Hog MN o Mo Delete Hoyo MN o Mo a o Joao eat A o Mo NM o EE NEM o MN o mo o E 0 NE o MN So mp co MN o MN o NN o MH co NE o MN m 0 Mo ES Mo Cancel i i 5 Once finished the user can click on the Continue button and RamanSoft will perform the calibration accordingly Intensity Calibration The intensity calibration can be performed with the LSI Calibration Kit and Vector Raman Probe according to the following steps 1 Check the ntensity Calibration checkbox in the System Calibration window 2 Turn on a NIST traceable blackbody radiator e g LS 1 Cal calibration lamp from Ocean Optics for 20 to 30 minutes to allow it to reach equilibrium 3 Attach the calibration lamp and the Vector Raman Probe to the LSI Calibration Kit 4 From the main menu click on System CCD Configuration to set CCD Integration Time to be 1 sec 5 Click on Acquire Continuous Acquire or click ont on the Acquisition Window Toolbar so that the calibration lamp spectrum is displayed continuously in the Acquisition Window 6 Adjust the aperture of the Calibration Kit to obtain the optimum Intensity level for the calibration lamp spectrum maximum intensity without saturation Once the calibration lamp
94. The Function Toolbar consists of standard Windows tools such as file open save and print as well as the RamanSoft system tools SpectrumSearch SpectrumPredict and Real Time Monitoring Ga W i da m TY IR SpectrumPredict Real Time Monitoring File Open File Save Print Help SpectrumSearch The Acquisition Window Toolbar The Acquisition Window Toolbar is active after clicking anywhere in the Acquisition Window EE CR ES EE DM E Eod AA CCD Image Grid On Off a 1 c T Stop Continuous Acquiring Zoom view Cursor start Acquisition Acquire Continuously The Analysis Window Toolbar The Analysis Window Toolbar is active after clicking anywhere in the Analysis Window Grid On Off View Cursor Apply Smoothing Clear Spectrum in Analysis Window a Apply Peak Area Calculation Algorithm Setup Apply Normalization Apply Peak Identification Apply Background removal Frame Status Bar The frame status bar which appears at the bottom of the user interface gives the x y coordinates of a point on a spectrum that is displayed in the Acquisition Window or in the Analysis Window This point is identified by applying the View Cursor from the Acquisition Window Toolbar or Analysis Window Toolbar Spectrum Point Wavenumber 729 53 Intensity 41107 The x coordinate of the spectrum point can be displayed by its pixel wavenumber or wavelength value When it is displayed in wavenumber or wavelength the units are in c
95. The Select Spectrum to Delete window appears Enter the Lib ndex number associated with that spectrum in the textbox w Select Spectrum to Delete l x OF Cancel Enter Liblndes Click OK The spectrum is then deleted To confirm go to Library Management View Library highlight the library path name click OK The deleted spectrum row is empty except showing a RowStatus 4 which means Deleted DRS RS1 3 UM 2006 06 26 Chapter 6 The SpectrumSearch Module 143 Textlato Peaklnfo 5 Caffeinell amp dd a new on 223 479 11365 5239 11 Ascorbic Acid Ascorbic Acid bdd a na 164 046 491 79 992 5 Succinic Acidll dd ane 266 417 11274 215 1 Theophylline Theophylinell dd a ney 164 046 1208 984 2 CiicAcid m Citic AcidlWAdd a new o 161 147 2182 691 11 Delete Library from List This allows for deleting a library from the library list To do this click Library Management gt Delete Library from List The Select Library window appears which lists all current libraries on the library list Highlight the library path name from the Select Library window ig Select Library xx CALS A amanD atas anualsl ibST estLib lib OR Cancel Click Ok the library selected is then removed from the library list To confirm that the library is removed from the library list go to Library Management View Library The library that was deleted from the library list is now not listed in the S
96. a 0203101303B 1 pro CyclohexaneB pro CyclohexaneN pro CyclohexaneS pro cycloS40203140941B 1 pr Raw Data 0203101303 1 raw Cyclohexane raw cyclohexane0203101325 r cyclo5A0203140941 1 rav Intensity 1004 1201 1401 Raman Shift cm 1 cycloS 0203140941 1 raw Index Position Intensity 3833 29643 49653 40149 8022 516054 10280 100741 11581 29712 12657 9068 3 13460 13140 1439 93537 00 74 CD C A who 1001 1201 Raman Shift cm 1 1401 1601 Spectrum Point Wavenumber 337 66 Intensity 438 DRS RS1 3 UM 2006 06 26 54 Chapter 4 A Quick Tour e Note that the processed spectrum is automatically saved with the filename prefix cycloSA followed by a date and time string and then by letter B where B stands for background removal RamanSoft Report The user can generate a hard copy report of a data acquisition by printing out the spectrum and the system parameters associated with the data acquisition e Click on File Print Preview the Print Selection window appears Print Selection Printing Options C Print Acquisition Window Print Analysis Window Print Log Report e Check Print Analysis Window radio button and click OK The report is then shown in the print preview page i 6p Next Page Prey Page One Page Zoom In Zoom But Close RamanSoft Report RamanSoft Report File Path C LSI RamanData Tour Fi
97. a ud ou Ce n eor a ie a ste ik dui cet oou deco aad deduxit ee 165 Es ding a Callbration Ale o TER 165 Acquiring Loading a Spectrum for PredictiON oooccccccocnnncconncnnononnnnonnnnncnnancnnononcnncnnanonoos 166 VIEWING the Prediction Results iia a edu ames talus 168 Prediction Results Report cuotas caca 170 SpectrumPredict Troubleshooting sees nennen nnns 171 SpectrumPredict Application Already Started oocccccoccncccccncconnnoconnnononoconnncnonnnonononononos 171 Two SpectrumPredict Application Interfaces ooocccccnnncccccncccncnconnnnnnnnnnnncnnnoncnonononenonons 171 No Action Occurred After Pressing PredliCf coccoooocnncnnccooonncnnnonnononnnononncnnononanenannnnnnns 172 SpectrumPredict Application Warning occccoccnccccnnccconccononocononononnnonncnnnnnnnnonanononnnononenononos 172 Invalid File Path Name of SpectrumPredict Executable occoocccccoccncccccncconcnconcnonononos 172 Missing Output File Name Error erac usus todas lidia la mu Re ipit 173 valia Fe FO Mat ETO id dio 173 FrodicUom ENOL TE t t boda 173 A e 174 Unknown Error CONGINONS sesos todo uei oci tenant dido acid bete du a s 174 Restarting the SpectrumPredict Application ooccccoccccccnnccoccnccncnnconcncconnnononcnononononanonnns 175 8 The Real Time Monitoring Module 176 BI oct cet
98. al Time Monitoring Only Default Speed Keep Shutter on During Measurement Cancel DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour 69 Starting Real Time Monitoring e From the Real Time Monitoring interface press Start e The progress of the monitoring process can be viewed through the progress bar The peak intensity ratio values for each of the monitored peaks are tabulated in the text window with the Index indicating the sequential time points and Time Elapsed displaying the actual time elapsed since the monitoring was initiated The peak intensity ratio values for each of the monitored peaks are plotted in the bottom plot window at each time point Real Time Monitoring X File Configuration Measurement Start Abort Please click on START button to initiate the measurement 1 102 1 00 023 0 16 013 2 20 1 00 0 23 0 18 012 3 305 1 00 022 0 16 012 4 4 07 1 00 0 21 0 16 012 5 508 1 00 022 0 18 012 amp 610 1 00 0 22 0 16 013 T T12 100 n 22 nif 12 xl Tine Elapsed 21 Second Fourth e Note that at the end of the real time monitoring RamanSoft takes one additional acquisition of the sample using the settings prior to Real Time Monitoring application to restore the parameter settings for RamanSoft Saving Monitoring Results e When the real time monitoring session is finished the user is prompted to save the monitoring results the peak intensity area values vs time elapsed into
99. also text format with filenames such as WL0228084148 raw for wavelength calibration data INTO223154319 raw for intensity calibration data and LW1223154320 raw for laser wavelength calibration data The numbers stands for the system date and time Live Video Configuration Live Video Configuration X Data Display Range BBits C 13 Bits Pixel Binning Horizontal C 9Bit C 14 Bits 10 Bits 15 Bits Vertical C 11 Bits C 16 Bits 12 Bits Cancel DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities The Live Video Configuration menu provides the settings to configure for acquiring and displaying a CCD image This is an essential tool for an system engineer to adjust alignment of fiber optics in the Raman spectrometer system The Pixel Binning group box provides an option for the user to set the horizontal or vertical binning factors for CCD imaging acquisition and display The Data Display Range has from 8 Bits to 16 Bits data format for user to choose The higher the bits the better the image contrast but sensitivity is reduced and the acquisition will be slower To use the live video mode put a sample of interest into the sample cell set CCD integration time and gain setting in System gt CCD Configuration Activate the live video mode by clicking on on the Acquisition Window Toolbar The video image for the spectrum is then displayed in the Acquisition Window Cli
100. and Residual Display HATE ae mis Predict El ato Prediction Results for Item Am Sample AA Calibration OO Match TA Constituent A Pei M Distance D Spec Residual zz F Ratio F Test zz Scores Test sg Limit Tests z Residual Test EN M Dist Test d Conc Test EE The main menu of the SpectrumPredict interface consists of File and Configuration menu items File Configuration The File Menu The file menu consists of Open Save and Exit menu items File Configuration Open Save Exit Open This opens a previously saved prediction result file in either RTF format or Text format and displays the prediction results in the SpectrumPredict Report window Save This allows the user to save the prediction results into a RTF file or a plain text file directly from the File menu after the results are obtained in a SpectrumPredict session DRS RS1 3 UM 2006 06 26 162 Chapter 7 The SpectrumPredict Module The alternative way to save the prediction results is to click on the Heport button on the SpectrumPredict interface and press the Save button on the SpectrumPredict Report window See section View Prediction Results for more details Exit This exits the SpectrumPredict module The Configuration Menu This menu configures the parameters for spectrum prediction File Configuration SpectrumPredict Settings SpectrumPredic
101. arning Window will appear Laser Power Status Warning Window X Laser Power is off do you want to turn laser on Cw e Click Yes to turn the laser on Wait for the laser power to stabilize the progress bar of the Laser Power Stabilizing Progress Window reaches the end Press Predict to continue Invalid File Path Name of SpectrumPredict Executable If the invalid file path name of SpectrumPredict exe error occurs as shown below SpectrumPredict Application Warning X AN Invalid file path name of SpectrumPredict exe DRS RS1 3 UM 2006 06 26 Chapter 7 The SpectrumPredict Module 173 The SpectrumPredict executable might have been relocated from its default location in C LSI RamanSoft exe SpectrumPredict exe Proceed to Restarting the SpectrumPredict Application and browse to locate SpectrumPredict exe from the right folder Missing Output File Name Error When passing an existing spectrum for prediction and there is no file name path in the text field the following error would appear SpectrumPredict X T Run time error 2147467259 800040057 Missing output File name Click OK to close the application and proceed to the trouble shooting topic Restarting the SpectrumPredict Application Enter the file path name to save the unknown sample spectrum in SPC format from the SpectrumPredict interface and press Predictto continue Invalid File Format Error In saving prediction rep
102. ata Display in Real Time Monitoring Only vw Keep Shutter on During Measurement Cancel DRS RS1 3 UM 2006 06 26 Chapter 8 The Real Time Monitoring Module 179 Selection of Spectrum Peaks for Monitoring Enter the Sample Name for the sample to be monitored and specify the Number of Peaks to be monitored As many as 5 peaks can be monitored at the same time The selection of the Number of Peaks will dynamically enable or disable the edit boxes for Peak Start Pos and Peak End Pos Enter the peak start and peak end position values for the peaks of interest Acquire a spectrum of the sample of interest and display it on the RamanSoft Acquisition Window or Analysis Window and use the cursor to locate the peak start and peak end positions Click OK each time after entering the numbers before going back to RamanSoft Acquisition Window or Analysis Window to identify other peaks so that the entered information is saved by the program Monitoring Parameters Enter the number of time points to monitor and the time delay between consecutive time points in the Z of Time Points and Time Interval edit boxes respectively The maximum number of time points is 1024 Enter the core filename in the nput Core File Name text field For processes that are not time critical RamanSoft appends a sequential integer number to the core file name to form a filename for the spectrum at each time point and save it into the specified data folder specified through
103. ated a set of files idx ipl isl itl lib is created along with the library file lib and these files are located in the same directory as the lib file These files are required for library management and library searching However the user only needs to use the lib file Add New Spectrum This allows for adding a new spectrum to a library that is already created The library could be empty like when it is first created or could already have other spectra in it From Library Management choose Add New Spectrum Browse to the folder where the spectrum in SPC format is located select the spectrum and click Open Fe d My Recent Documents Desktop My Documents SE My Computer z File name Pyruvate D me mm Files of type SPC spc Cancel Places Open as read only LZ The Select Library window appears Highlight the library where the spectrum is going to be added and click OK m Select Library X LAEShBRamanDatasToursLibSTouLibliIBb iA SBamanbata ManuahLibsTestLiblib d OK Cancel DRS RS1 3 UM 2006 06 26 142 Chapter 6 The SpectrumSearch Module The spectrum is now added to the library On the top right section of the SpectrumSearch interface the newly added spectrum is displayed as the only entry in the library list and only a RowStatus column is shown To confirm that the newly added spectrum is in the library go to Library Management View Library
104. ation window these single files are NOT saved A multifile for the RTM application This file in LSI pro file format contains all the spectral data at each measurement point In the above figure CHRTM 10M pro is such a file The M in CHRTM 10M pro indicates that this is a multifile this file contains all the spectral data for 10 measurement points To open a multifile go to RamanSoft File Open browse to the directory where the multifile is located choose the filename and click Open The multifile is automatically displayed as single files each of which contains the spectral data at one measurement point These files are listed in the File View Window and the last one is displayed in the Analysis Window Note that the program appends a sequential integer number to the multifile filename to form the filename for each temporary single file DRS RS1 3 UM 2006 06 26 184 Chapter 8 The Real Time Monitoring Module laix Fie Edit System Acquisition Analysis Tools View Help e FEY ES ES Sd EZ Z2 6 GERA Processed Data CHRTM 10M 1 pro CHRTM 10M 10 pro CHRTM 10M 2 pro CHRTM 10M 3 pro CHRTM 10M 4 pro CHRTM 10M 5 pro CHRTM 10M 6 pro CHRTM 10M 7 pro CHRTM 10M 8 pro CHRTM 10M 9 pro Raw Data Intensity 1000 1200 1400 Raman Shift cm 1 56000 50400 44800 39200 33600 D E 28000 22400 16800 11200 5600 1600 1800 2000 1000 1200 1400 Raman Shift cm 1 R
105. aulity Chemical Name ac 3 169673E 02 caffeine C LSI RamanData Manual Lib TestLib lib 0 5356076 Theophylline C LSI RamanData Manual Lib TestLib lib 3 O 9464884 Citric Acid C LSI RamanData Manual Lib TestLib lib 4 0 9615399 succinic Acid C LSI RamanData Manual Lib TestLib lib 0 9677501 Ascorbic Acid SpectrumSearch Troubleshooting Library Already in the Library List If a library to be added to the library list is already on the library list the following window will appear RamanSoft SpectrumSearch Application i x A Run time error 2147467259 800040057 The Library Ci LSTRamanbatalTouriLibiTourLib lib already exists in Ehe library list Click OK to exit the SpectrumSearch program and proceed to the following section Restarting SpectrumSearch Application SpectrumSearch Application Already Started If the SpectrumSearch application is already started and the user clicks on RamanSoft Tools gt R SpectrumSearch or the SpectrumSearch icon ah window will appear on the Function Toolbar the following warning DRS RS1 3 UM 2006 06 26 Chapter 6 The SpectrumSearch Module 157 SpectrumSearch Application Warninc x SpectrumSearch Application has already started Click Ok and locate the current SpectrumSearch application window Two SpectrumSearch Application Interfaces This might occur if the user has clicked OK on the SpectrumSearch Application Warning window see
106. aw or Net under the Area Type group box 2 Click Load Browse to locate the area list file that was previously saved see above section Auto Peak Area Area Ratio Calculation Input Peak Positions on how to create an area list file and click Open on the file Open window Look in O Manual em res E2 CafFoz06122028 al File name Caff02061 22028 Files of type Area List files al Cancel 3 The peak start and end positions are listed in the text window of the Peak Area tab page Analysis Setup l x Smoothing Normalization Background Removal Feak ID Peak rea Peak Area Algorithm Area Type Area Ratio C Raw F Met f To Peak f Method C Manual Auto Enter Peak Start End Positions Start EE End Clear dd 300 000 600 000 1310 000 1340 000 4 Follow Step 3 7 of the previous section Auto Peak Area Area Ratio Calculation Input Peak Positions to apply the peak area calculation Single Spectrum amp Spectrum Overlay DRS RS1 3 UM 2006 06 26 122 Chapter 5 RamanSoft Basic Functionalities In the Single Spectrum analysis mode figure on the left below only one spectrum can be displayed in the Analysis Window All functions under the Analysis menu are available in the Single Spectrum mode In the Spectrum Overlay mode figure on the right below up to six different spectra can be simultaneously displayed in the analysis window with each spectrum displayed
107. aw spectrum file raw This accounts for the need that when the user opens a raw spectrum file the raw spectrum will be displayed in the Analysis Window and the user can save the spectrum without doing any data processing but just wanting to save it into a different file name in raw DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 77 Save When the user clicks on the Save submenu the raw spectrum displayed in the Acquisition Window will be saved with a system generated filename consisting of a header defined by the user as File Prefix in Acquisition gt Setup and a trailer date time i e hours minutes seconds generated by the system when the data was acquired For example cyclohexane0203101325 raw The saved spectrum is displayed in the Analysis Window and the filename is added onto the Raw Data list in the File View Window Preferences The Preferences submenu allows the user to choose the file save formats By default all the file formats which includes LSI Format raw pro Text Format txt and GRAMS Format spc are selected The LSI Format is a binary file format and the Text Format is a plain text format allowing the user to import the spectrum data into any program that supports this file format File 5ave Preferences X File Save Format MW LS Format raw 5 pro jw Text Format tet jw GRAMS Format spc Cancel Saving files in GRAMS Forma
108. ber when a single mode laser fiber is used the laser spot will be focused smaller and thus sampling can be performed on even smaller distinct sub regions of the sample Such sampling is termed micro sampling The user is able to switch between macro sampling and micro sampling during a RamanSoft session To do this proceed with the following procedure 1 Check whether there is a continuous acquisition currently active if so click on Acquisition gt Stop Acquire or press ston to stop the continuous acquisition 2 Turn the Laser Power Key on the Dimension P Raman to OFF position 3 Disconnect the Laser Fiber and the Signal Fiber from the Laser Port and the Signal Port of the Vector Raman Probe or Raman Microscope Adaptor respectively and connect them to the corresponding port of the Raman Microscope Adaptor or Vector Raman Probe respectively Note Make sure that the screw mechanisms for both the Laser Fiber and Signal Fiber are finger tight for proper focus 4 Turn the Laser Power Key on Dimension P Raman to ON position 5 Follow the procedure in Using the Dimension M Raman Microscope System or Using the Dimension P Raman System to proceed with the switched sampling system System Shut down Procedure e Exit each of the RamanSoft function modules if used and then exit RamanSoft Turn off the computer e Turn the Laser Power key to the OFF position DRS RS1 3 UM 2006 06 26 Chapter 2 System Setup 19
109. bilizing Progress Window reaches the end Click Save Spectrum or Start Search to continue DRS RS1 3 UM 2006 06 26 158 Chapter 6 The SpectrumSearch Module Invalid File Path Name of SpectrumSearch Executable If the invalid file path name of SpectrumSearch exe occurs SpectrumSearch Application Warni g E X A Invalid file path name of SpectrumSearch exe The SpectrumSearch executable might be relocated from its default location in C LSI RamanSoft exe SpectrumSearch exe Proceed to Restarting Spectrum Search Application and browse to locate SpectrumSearch exe from the right folder No Spectrum Selected If the search mode is Open SPC File and the user clicked Cancel on the file Open window the following warning window will appear Sample Search Applicati X Mo Spectrum Selected Click on Ok The Spectrum Display window on the SpectrumSearch interface displays a green line on the horizontal axis of the lower plot with an un scaled y axis to stand for an empty spectrum in the library Re select the right file and press Start Search to continue Spectrum Display Run time Error If a run time error of any type occurs such as DRS RS1 3 UM 2006 06 26 Chapter 6 The SpectrumSearch Module 159 Sample Search Application Ed Run time error 4 Invalid use of Null The SpectrumSearch module needs to be restarted Click OK and proceed to the following subsection Restart
110. brary spectrum This column is empty in SpectrumSearch RecType The record type 1 indicates valid record type ErrNum The error number for the library item ErrDescription The error description for the ErrNum The Spectrum Display panel displays the unknown sample spectrum top plot red and the spectrum of the best matched library spectrum lower plot green Spectrum Display Other matched library spectrum can be viewed on the lower plot of the Spectrum Display panel through the Library Hit Spectrum Selection pull down selection menu The Hit Quality i e the score and the Chemical Name i e the memo field of the selected library entry are also displayed Library Hit Spectrum Selection Hits pectrum 1 Hit Quality 0 032 Chemical Mame Caffeine The saved search results in a text file contain the Hit Number Hit Quality Chemical Name and Library Path amp Name of all the library hit items configured in the Number of Hits field in the SpectrumSearch interface DRS RS1 3 UM 2006 06 26 156 Chapter 6 The SpectrumSearch Module P UnknSample Notepad i lal x File Edit Format View Help Spectrum Search Results in Spectrum Search Hit Number Hit Qaulity Chemical Name Library Path amp Hit Number Hit Qaulity Chemical Name Library Path amp Hit Number Hit Qaulity Chemical Name Library Path amp Hit Number Hit Qaulity Chemical Name Library Path amp Hit Number Hit Q
111. bration see Appendix ll for a full page view of the above figure where the 12 standard peaks can be clearly discerned and a table for the mercury argon lamp peak wavelengths Input Calibration Points Pinel Lambda Pinel Lambda i 337 79482 11 fiozes 912297 inse 2 47 375 800616 12 1405 52245 a 54125 80 479 ia 0 us es po o Leal s 135 feiss mf o 0 6 249 25 8545 1 0 Oo z 5587 eden if o o a fa7a 37 8245 18 v 9 a fs60 37 8214 1 9 9 10587 62 856674 anf o0 o Continue Continue Cancel Cancel For Dimension P1 standard resolution SR models the program uses 14 standard Mercury Argon peaks as labeled in the below figure and tabulated in the below Wavelength Calibration Window to perform the wavelength calibration also see Appendix ll for a full DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 89 page view of the below figure where the 14 standard peaks can be clearly discerned and a table for the mercury argon lamp peak wavelengths LUCA cs Calibration Peaks for Dimension P1 SR Raman System E lel x Ple Edt System Aogusmon analyst Took View Hep SUDAR tar A xi input Calibration Points Fixel Lambda Pine 7 Wavelength Calibration 1 LT Pg B 11 B 25 an nO DAE f amp Lise Mercury Argon Lamp 126040 es EIN E Lic j 389 141900 875 ema 33 C Use Other Lamp 4 36 199780
112. cccconcnccocccococnnoconnnonnnnnononononenononos 156 Two SpectrumSearch Application Interfaces ooocccconccccccnncoccnncconnnonnnnonnnnnnonnnononononononos 157 No Action Occurred After Pressing Save Spectrum or Start Search sss 157 SpectrumSearch Application Warning occccoccncccccnccccnncconnnonocnnnncnnonnnnnonnnnnnnnnnononnnonnnnnnnoos 157 Invalid File Path Name of SpectrumSearch Executable occccooccccccccccoccnccccnncconononononos 158 NO Spec Selectos TO T SET 158 RUN IMO cundem S po on mo em 158 Unknown Error CONdIMONAS lt dicen qitod sch beoe E 159 Restarting the SpectrumSearch Application occccocccccccnnccccnncconnnonnnnonannnonnnnonononononononos 159 7 The SpectrumPredict Module 160 QNI m P M 160 Launching the SpectrumPredict Application ooccccoccccccnncoccnncconcnononnnonononononononnnononcnononononos 160 The Spectr mrredict Inferfae6e dbi o cae 160 TSF eec ld e 161 A ccc aaey 161 ri Me cecmaay 161 zo ME A 162 The Configuration Men M an aud 162 SpectrumPredicESetinOs cua o eerta er pq tu sta core edd raga eda nai obo e Dart ees aes 162 Performing a Spectrum Prediction siis merina IS cu
113. ce v Limit Tests O Validation Data Range Start wavenumber gt o Cancel End wavenumber Configuring Spectrum Acquisition Parameters e From RamanSoft main menu choose System gt CCD Configuration Set the desired integration time For the tour the integration time can be left as 1 sec e From RamanSoft main menu choose Acquisition Setup Set the desired number of frames to repeat can be left as 1 for each acquisition in the Frames Per Measurement textbox In the Path field under File Auto Save enter C LSI RamanData Tour Predict Type in Sample Name and File Prefix as Sample e From RamanSoft main menu choose Analysis Algorithm Setup Click on the Background Removal page tab Make sure that the Automatic radio button is checked and click the Apply button e From RamanSoft main menu choose System Automation Setup Make sure that the Background Removal checkbox is checked and that no other options are checked This is to be consistent with the fact that the Cal file is built with the automatic background removal feature turned on e From SpectrumPredict interface check Acquire New Spectrum under Spectrum Acquiring Loading Type in the file path name as C LSI RamanData Tour Predict Sample spc Spectrum A amp cquinng Laeading Acquire Mew Spectrum Pass Existing Spectrum LSF amanDlata T oursPredict Sample SPC Browse Open Saved SPC File Browse Loading Calib
114. ckground from the raw spectrum The background removed spectrum is also efficiency corrected and is now displayed in the Analysis Window Note that the baseline of the spectrum is more flatly aligned up with the x axis e To save the normalized spectrum click File Save As Analysis Window and save the background removed spectrum as CyclohexaneB pro Peak Identification Intensity Ratio e Click on the Peak ID tab to bring up the Peak Identification Algorithm page DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour Analysis Setup l x Smoothing Normalization Background Removal Peak ID Peak Area Peak Identification Algorithm Default Custom chosen peaks Peak Threshold Peak Ratio Calculation C Intensity Ratio To Peak e Click on C in the Analysis Window Toolbar to clear the Analysis Window In the File View Window double click on the file name Cyclohexane raw in the Raw Data list to bring the spectrum to the Analysis Window e Click Apply to apply Custom chosen peaks algorithm with 1 of peak threshold to the spectrum This means that all peaks 196 or greater than the largest peak will be identified The peak labeled spectrum is now displayed in the Analysis Window Note that a peak table is also displayed listing the peak position and peak intensity values along with an index number for each peak LSI RamanSoft Analysis Senai og X File Edit Syst
115. cking on the second time to quit the live video image mode Note The Live Video mode is mainly for field engineers Users are not recommended to use this functionality SpectrumSearch The SpectrumSearch submenu allows the user to locate the executable SpectrumSearch exe from your computer hard disk for performing SpectrumSearch application see Chapter 6 for details on the SpectrumSearch Module This is used only when the SpectrumSearch module has been moved from its default location at C LSI RamanSoft exe when RamanSoft is first installed SpectrumSearch Module Setup x spectrumsearch Program Nama CALSI RamanSott exe SpectrumSearch exe Browse Clear Flag core The Clear Flag check box allows the user to clear any errors before re starting the SpectrumSearch module in the event the module crashes due to a run time error or any other error source SpectrumPredict The SpectrumPredict submenu allows the user to locate the executable SpectrumPredict exe from your computer hard disk for performing SpectrumPredict application see Chapter 7 for details on the SpectrumPredict Module This is used only when the SpectrumSearch module has been moved from its default location at C LSI RamanSoft exe when RamanSoft is first installed DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 99 SpectrumPredict Module Setup x opectrumPredict Program Mame C ALSI RamanSoft exe SpectrumPredict exe Browse
116. cnnnncnnnnonononononononanoss T3 A came 73 System TOODA Said cd idas 73 Frame Slats Balas le 74 ISA a AA A E 75 Sn A 75 A A sen commen s Es 76 A seahecosaransuees A tus tentodauiee E R eae 77 Preferences UU TT 17 A EE 17 DRS RS1 3 UM 2006 06 26 Contents iii USE CIT ei a Nei RUP be s COUPS 78 TES SENA M 79 MSUN e PL e 79 Laser oe WNG unta till ciao 81 CCD COnMGUIATI ON id Ai 83 SV SLOW TOS C 84 ANAC NE TET Em 86 Live Video Configuration oocccconccncococcnncconnnncononnnconononnnnoncnnnnnannnonnncnnnnnnrnnnnnnnnnnonancnnnnanrnnnnnnss 97 SPEC MUMBCANCM ete a D T TET 98 ODOGIFHmP FedleLitocct teu a o dois OC o a 98 AO EET TP 99 The dXeguisrion MODs iino adeb a 100 vro 101 ACOUGO io DM E E 103 Continuous Acquire Stop ACGQUIEG aiii is 104 BESOIN EE 105 A OUNO S smetabua e iceshrt cud deb P rpIp ai A Mu RM Mo 105 The Analysis MIO Usa 109 pi a 0 41161 G0 280 o y PORRO anette are te Seer Rene eee pct eres een E M up REL T 109 Single Spectrum Spectrum Overlay csse ener 121 Spectrum S btraction c ee 123 SMOORING c 126 NO Maza rr RS 126 Background REMOVIDOS 126 PERMAN cei ate uu ee Bee ain Su E 127 mz icr ET E M
117. commended for aqueous samples Signal intensity may also be adjusted with the Gain Setting with 3 yielding the highest signal Leave CCD Acquisition Speed as Normal Speed default Seconds E Setting Acquisition Parameters e From the main menu choose Acquisition Setup the Acquisition Setup window appears DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour 39 Acquisition Setup xX Efficiency Calibration C On i Off Background Subtraction C Current Background Specific Background p Averaging Frames Per Measurement h Operator Mame ES File Auto Save C S AamarDateTou a Sample Mame Cyclohexane 00000 Sample Info sealed cyclohexane standard File Prefi cyclohexane Multiple File Setting Humber of Files to Save 1 File Interval D Hr o Min JO Sec Cancel Default The Frames Per Measurement in the Averaging group box can be left as default 1 i e no averaging Type in appropriate information in the text boxes for Operator Name Path the name of the folder set up within the RamanData folder Sample Name Sample Info and File Prefix Note that by installing RamanSoft you have already have the directories C LSI RamanData created on your computer For your tour purpose you are recommended to create a subfolder Tour2 to store your actual tour data so as not to overwrite the sample tour data in C LSI RamanData Tour that comes
118. contains the firmware of LSI USB Laser Control Board e The Utils folder contains the recovery system files C LSI RunliQPredict This directory contains all sample Cal files and iqs files for running SpectrumPredict in RamanSoft DRS RS1 3 UM 2006 06 26 34 4 A Quick Tour This chapter gives a quick tour on how to use the Dimension P Raman system with the operating software RamanSoft The purpose of this chapter is to familiarize the user with the tools for spectrum acquisition spectrum processing and analysis In addition this Tour introduces and demonstrates the use of spectral library search qualitative and quantitative spectral analysis and real time process monitoring Please refer to the reference chapters Chap 5 8 for a comprehensive description of the RamanSoft functionality Throughout this chapter we refer to the sealed cyclohexane standard sample that comes with the instrument for illustrative purposes The Tour is demonstrated with Dimension P1 HR Raman System and the data are stored in C LSI RamanData Tour and they come with the system Starting Dimension P Raman e Turn on the power switch of the Dimension P Raman on the back panel of the instrument e Turn the Laser Power key to ON position e Turn on the computer Starting RamanSoft e From Windows start menu go to All Programs and choose LSI RamanSoft Or create a shortcut for RamanSoft from C LSI RamanSoft exe and place it on the desktop
119. cores are reported Full Spectrum Search Seven algorithms are available for Full Soectrum Search Correlation Least Squares Absolute Value Euclidian Distance 1 Derivative Absolute Value 1 Derivative Least Squares and 1 Derivate Correlation Please refer to Spectral ID User s Guide from Thermo Electron Corporation for more details on these algorithms The default algorithm is the Correlation Algorithm It gives better search results in most cases Search Type Ful Spectrum Search C Text Sed Absolute Value lEuchdian Distance Ist Deny Abe Value 1st Deny Least Square ist Deny Correlation Under the Type Raw scoring scheme a number close to 0 means a good Hit Quality and a number close to 1 or 1 414 depending on the algorithm used means a poor hit for full spectrum search algorithms Under the Type Scaled scoring scheme the opposite is true Peak Search The Peak Search uses a peak matching algorithm to identify library matches A peak table is created from the unknown spectrum and compared to the peak table for each entry stored in the library The default peak search algorithm is the single side peak search where the peaks of the unknown sample spectrum are compared to the peaks in the library spectra with only the ascending side of the peak The user can choose Peak Search Double Side in the Library Creation Configuration Setup window so that the unknown spectrum peaks are compared
120. ct the Number of Peaks to follow and enter the Peak Start Pos and Peak End Pos for each peak Use Default Speed as the acquisition speed Enter of Time Points as 20 Time Interval as O seconds Type in the core file name in the Input Core File Name textbox This core file name is to be followed by an index number at each time point which together makes up the filename for the spectrum at each time point Check the Peak Intensity and Peak Ratio radio buttons As the time interval between consecutive monitoring points is zero it is recommended that the Keep Shutter on During Measurement is checked Real Time Monitoring Configuration X Monitoring Parameters of Time Points 20 o Time Interval Seconds Overhead Time 0 01 BESS Seconds Input Core File Mame EHRTM Peak Type Peak Ratio Peak Intensit i To Peak Peak Area Advanced Options Selection of Spectrum Peaks for Monitoring Sample Mame Cyclohexane Humber af Peaks 4 Index Peak Start Pos Peak End Pas 1 8 830 sn 1070 raso 1300 rano 1490 2700 4 TP CI T DI ra Acquisition Speed m Disable All Data Processing During e Rass haer mST Bd Tie Measurement for Time Critical Applications Smaller Signal To Noize Ratio Disable Data Display in Acquisition amp nalusis Windows Only Longer Overhead Time Better Signal To Noise Ratio Disable Data Display in Re
121. ctrum Prediction ssssssus 64 Viewing Prediction Re Sl Sisi a vac bui rab vdd i ta aM ovem Muss PN EU MPs Leda 65 Mo itoring a Process in Real TIMO ion deinen cea uma Puskot apex dee un ei 67 Launching Real Time Monitoring ApplicCatiON coooccccoccncocnnnconcnnnoncnonnncncnnncncnncnonnnnnnnnons 67 Setting Acquisition ParatTie lGlS sucia casio das cobi a 68 Setting Real Time Monitoring Configuration oocccccocccncnoccnnononnnncnnanoncnnanoncononnnnnoncnncnnnnnnnos 68 Starting Real Time MOnitoring cccccccsseccccssseeceesseecceeseeeceeaeeeceaeeeeseaueeessageeessageeesseaseeess 69 Saving Monitoring ROS ONS 4 35 a A 69 Sl A A UD MUS ILU mU dU 70 Turning off Dimension P RAMAN ccccccssececceeseecceeseeceeseeecceseeessuseeecsageeessaueesseuseeessageeessageness 71 5 RamanSoft Basic Functionalities 72 Upon RAMAN S OTL Start UD esmas ta cect set intesa deos aa ueste iat Seeds eese ires adi Eua 72 Selecting a Configuration Fletes do 72 CCD Operating Temperature Warning WiNdOW cocooccncccoccnnoconcnnccnaconcnnnnonononcnnononconcnnanenoos 72 Laser Power Stabilizing WINCOW 5 euni daw aat eir ma vacua ld dec duda spes 72 System Test Prompting Window ccccscecceeseeeeeeceeeeeeeseeeesseeseeeeeeeeeeeseeseesseseeeesaeeesaeeeeeeas 73 The Main Menu System Toolbars and Frame Status Bar cccoccccccccncccccnnc
122. d and saved in the GRAMS SPC file format to perform spectrum prediction off line Acquiring a New Spectrum 1 From the Spectrum Acquiring Loading group box choose Acquire New Spectrum Type in the file path and name where the acquired spectrum is to be saved in SPC format from the SpectrumPredict interface e g Sample SPC The user can also click the Browse button to conveniently browse to a desired directory to save the file Spectrum Acquiring Loading Acquire Mew Spectrum 7 Pass Existing Spectrum Ls IFHiamanD atas T our Predict Sample SPC Browse Open Saved SPC File Browse 2 Setup acquisition parameters from RamanSoft main menu through the following menu items a System gt CCD Configuration b Acquisition Setup c System gt Automation gt Setup d Ifc then Analysis gt Algorithms Setup The important parameters to set up are the CCD integration time number of frames to average background subtraction or other data processing methods if these methods were used to create the original training set Note it is recommended that that sample spectrum be acquired with as much the same experimental conditions with those for acquiring the training data set as possible Input Sample Name Sample Info and File Prefix in the Acquisition Setup window It is recommended that the files from RamanSoft and from SpectrumPredict interface be saved in the same directory for easier future reference Note
123. d directly to here from subsection Start SpectrumSearch Application the following window may appear Sample Search Application X Libary list is empty Add library to list Click OK go to Library Management Aad Library to List browse to the directory C LSI RamanData Tour Lib select file TourLib and click Open e Allthe library entries are displayed on the top right hand section of the SpectrumSearch interface RowStatus Memo Spectrum Textinfo Peaklnfo Ti Acetone ME fAcetonell dd a rew on 829 343 168813 Ti ebheane m Crchesanell dd a net 807 866 9028 0011 Oh Ethan W Etanolll dd anew one 432 22 1883043 9M Methylene Chloride fs Methylene Chloridell do 282 313 111709 092 111 kl Teen MWM J Toluenell dd a new on 216232 4520645 311 DRS RS1 3 UM 2006 06 26 60 Chapter 4 A Quick Tour Setting Search Configuration e Inthe Spectrum Search section of the SpectrumSearch main interface select the desired algorithm the default algorithm is Correlation algorithm to perform a full spectrum Search leave other options in their default settings Spectrum Search Spectrum Search Configuration Search Type f Full Spectrum Search Algorithm Correlation Peak Search Text Search Cyclohexane Number of Hits 10 H I Type Type Raw Type Scaled Performing a Spectrum Search e P
124. d filename i e the File Prefix that the user has put in the Acquisition Setup window see section Set Acquisition Parameters followed by a computer generated date and time string For example the file for this tour is saved as C LSI RamanData Tour cyclohexane0203101325 raw Note that the saved spectrum is displayed in the Analysis Window and the filename is added onto the Raw Data list in the File View Window DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour 43 A ial xi File Edit System Acquisition Analysis Tools View Help ck 5 amp 6 T 5 ORB O Processed Data D203101303B 1 pro Raw Data 0203101303 1 raw cyclohexane0203101325 r gt 40200 ity Intens 1004 1201 1401 Raman Shift cm 1 1001 1201 1401 1601 Raman Shift cm 1 Spectrum Point Wavenumber 410 73 Intensity 1137 Using a user specified file name e Alternatively the user can save the acquired spectrum using a user specified filename From the main menu click File gt Save As Acquisition Window File Edit System Acquisibon Analysis Tools View Save Analysis Window Ctrl W Preferences Print Print Preview Print Setup Exit Choose a desired directory and input the file name The file extension raw stands for raw data is already there Replace the with the user specified file name For this tour save it as Cyclohexane raw Note that the filename
125. dow DRS RS1 3 UM 2006 06 26 114 Chapter 5 RamanSoft Basic Functionalities 1401 1601 1801 2001 201 401 601 801 1001 1201 Raman Shift cm 1 7 If unsatisfied click on Clear Bkgrd button to clear the background press Apply and re draw the background 8 If the display option is set to Option 2 4 or 5 the user can save the background removed spectrum Go to File Save As Analysis Window and save it into a desired folder It is recommended to add MB to the end of the original file name to signify that the spectrum has been processed with the manual background removal method 9 The user can also save the background itself into a file To do this choose the display option to be Option 3 Original Spectrum and Background Only Go to File gt Save As gt Analysis Window and save it into a desired folder 10 The user can set to other display options to display the original spectrum the background and the background removed spectrum The Clear for Each Acq checkbox gives users the option to clear the manually drawn background from the buffer If this is not checked and the Manual background removal method is chosen then this background will be subtracted from all subsequently acquired spectrum Note All background removed spectra are automatically applied with efficiency correction Thus Background Removal should not be applied to a background removed spectrum Note Ifa data processing method Smoothi
126. e LSI RamanSoft B File Edit System Acquisition Analysis Tools View Help GE eeg u uBEBEEECE LSI RamanSoft Processed Data Wavelength Calibratior X ee id Input Calibration Points System Calibration Pixel Lambda Pixel i s337 79482 11 f10283 512287 Inset E Wavelength Calibration Use Mercury Argon Lamp C Use Other Lamp 2 147 375 800 616 12 1140 6 922 45 Delete Clear All Calibrate Zalibrate Intensity O Intensity Calibration 1 49 When Halogen lamp set click 65 87 E Calibrate button 79 37 42 465 18 i 460 37 52 144 19 1 10 587 62 866 794 20 1 3 4 5 6 8 3 Lambda ER za 54 125 za fins fensa if 0 f o 249 25 a muc nn 365 87 po 379 37 za 4 zw 5 nm O Laser Wavelength Calibration Current Laser Wavelength 785 102 nm 1 3 4 8463 0 2 47 4 11060 0 3 54 1 12198 0 4 122 5 25063 0 5 131 5 56701 0 6 249 3 48363 0 365 9 34117 0 8 373 4 36481 0 9 460 4 14991 0 10 587 6 2108 0 11 1028 4 31761 0 12 1140 6 4975 0 Save 800 900 1000 1100 1200 1300 A E 600 700 Pixel Number Spectrum Point Wavenumber 1448 63 Intensity 10 For Dimension P1 high resolution HR models the program uses 12 standard Mercury Argon peaks as labeled in the above figure and tabulated in the Wavelength Calibration Window below to perform the wavelength cali
127. e The user can also choose File Save to save the results into a text file Either way the saved file contains the system parameters as well as configuration settings in the file header and columns of data entries the time point index the time elapsed in seconds and peak intensity or peak area for each monitored peak P CHRTMref results txt Notepad l B x File Edit Format View Help C LSI RamanData TourL CHRTMref results txt 07 05 2005 13 58 43 Operator Name MyName Sample Information sealed cyclohexane standard Sample Name Cyclohexane CCD Exposure Time s 1 000 CCD Operating Temperature C 75 000 Laser Power Um 53 2 RTM Core File Name CHRTM Number of Monitoring Points 10 Monitoring Type 0 Peak Intensity 1 Peak Area Peak Ratio 0 off 1 on Monitoring Data Interval s 0 000 Number of Peaks 4 Start Position End Position 1 Start Position End Position 2 Start Position End Position 3 Start Position 4 End Position 4 IS uo 09 7 C cn Uu na PA Eno usc RNE yog ox qoo A ge a ee A PE pp ppp ERAN File Operations There are several sets of files generated and automatically saved for a Real Time Monitoring application the exact number of sets depends on the configuration settings The following figure shows the files generated in a none time critical real time monitoring process in which no data processing methods are selected so that there are no pro files saved for each time
128. e Monitoring process 3 Putthe sample to be monitored in the sample cell 4 Press Start button on the Real Time Monitoring interface The progress bar displays the measurement progress At each measurement point the program acquires one spectrum and display it in the Acquisition Window as well as in the Analysis Window if System gt Automation gt On is checked The calculated peak intensities or peak areas or peak ratios are tabulated in the Tabulation Window and displayed in the lower Plot Window of the Real Time Monitoring interface Note the data display depends on the configuration of the Advanced Options in the Real Time Monitoring Configuration window DRS RS1 3 UM 2006 06 26 Chapter 8 The Real Time Monitoring Module 181 Real Time Monitoring x Fie Configuration Measurement 1 02 1 33 13 1 00 115 2 03 1 98 1 30 1 00 1 18 3 05 1 96 1 30 1 00 1 14 4 07 1 33 1 30 1 00 1 14 5 08 1 99 1 31 1 00 1 15 6 10 1 98 1 31 1 00 1 14 712 133 131 1nf 115 m y CD CH COP 3 Time Elapsed s Second Fourth The vertical axis of the plot is either the peak intensity or the peak area depending on the selection of parameter to monitor The scale of the vertical axis will be dynamically adjusted at each measurement point so that the vertical display range covers all the data points The horizontal axis of the plot is Time Elapsed in seconds The range of the horizontal scale is calculated and updat
129. e g 200 milliseconds integration time yields 4 times the intensity of that of 50 milliseconds Thus for high speed monitoring we recommend the Fast Speed While the Fast Soeed mode does not give the maximal signal to noise characteristics as that of the Normal Speed mode it reduces the overhead time and makes monitoring at acquisition times below 50 milliseconds more practical At 2 MHz linearity can be achieved down to 10 milliseconds The user is encouraged to see more details on Acquisition Speed in Chapter 8 the Real Time Monitoring Module DRS RS1 3 UM 2006 06 26 84 Chapter 5 RamanSoft Basic Functionalities Camera Gain Settings The CCD camera gain settings can be set from 1 to 3 with 3 being the highest gain The readout intensity is reduced by approximately 2 fold for each decrement in gain By default gain setting 3 is used The user may wish to use a lower gain when at a given integration time when the intensity values are close to or above the maximum CCD readout value i e 65 536 or 2 for a raw spectrum especially for samples with strong fluorescence background System Test Every time RamanSoft is started the user is prompted with the System Test Window In addition the System Test menu item provides the user an opportunity to perform a system test at any time during a RamanSoft session It is recommended that the user perform system test daily to make sure that the instrument remains calibrated so that any data
130. e product that formed the basis for your eligibility for the upgrade You may use the resulting upgraded product only in accordance with the terms of this agreement 4 COPYRIGHT All title and copyrights in and to the SOFTWARE PRODUCT including but not limited to any images photographs animations video audio music text and applets incorporated into the SOFTWARE PRODUCT and any copies of the SOFTWARE PRODUCT are owned by Lambda Solutions Inc and third party software suppliers Copyright laws and international treaty provisions protect the SOFTWARE PRODUCT Therefore you must treat the SOFTWARE PRODUCT like any other copyrighted material except that you may install the SOFTWARE PRODUCT on a single computer Software Limited Warranty LSI warrants all of our manufactured software disks to be free from substantial defects in materials and or workmanship under normal use for a period of one 1 year of shipment This software and the accompanying files if any are provided and sold as is without warranty of any kind either express or implied including but not limited to the implied warranties of merchantability and fitness for a particular use DRS RS1 3 UM 2006 06 26 196 Warranty amp Service Lambda Solutions Inc warrants that RamanSoft will perform substantially in accordance with Lambda Solutions Inc s written materials accompanying it for a period of one 1 year from the date you first acquired the software Some stat
131. e system is available as a standard resolution SR wavenumber coverage 150 3300 cm or high resolution HR 150 2100 cm nominal resolution 3 cm model A Dimension M Raman Microscope System consists of a Dimension P Raman System and the Raman Microscope Adaptor which permits the user to convert a Nikon Model L 150 into a Raman microscope The Nikon L 150 is an epi illuminated reflectance microscope with infinity corrected optics allowing for analysis of surfaces as well as subsurface regions in translucent material With a Dimension M Raman Microscope system the user can save both microscope images and Raman spectra of discrete sample regions and in the mean time make full use of the functionalities of the corresponding Dimension P Raman system A Dimension Raman System is operated through RamanSoft LSI s proprietary software for data acquisition data processing and data analysis for its Dimension Raman systems This software functions as an instrument control center permitting user to set CCD temperature and integration time control the laser shutter and laser power In addition RamanSoft has user friendly interfaces for system calibration and system testing The program provides a comprehensive suite of data handling features designed to expedite data processing and analysis These include several spectral smoothing algorithms for noise reduction the ability to normalize spectra to different spectral features and or to laser
132. eady Jus p Double click on a filename in the File View Window the spectrum will then be displayed in the Analysis Window The user can save this file by clicking on File Save As gt Analysis Window Note that these single files are temporary files stored in C RamanData Temp When RamansSoft is exited the entire Temp folder is deleted Regular RamanSotft files they are also single files acquired at the end of the real time monitoring process These files take the filenames using the File Prefix in the Acquisition Setup window appended by a time string e g cyclohexane0213193812 1 raw cyclohexane0213193812 1 txt The Real Time Monitoring result file This is a text file that the user saved at the end of the real time monitoring process and can later be loaded into the Real Time Monitoring interface to be viewed e g CHRTM txt DRS RS1 3 UM 2006 06 26 185 9 Virtual RamanSoft Overview This chapter briefly describes how to operate RamanSoft without turning on the Dimension Raman System This can be used for example performing offline data analysis Using Virtual RamanSoft 1 From Windows start menu go to All Programs and choose LS gt RamanSoft or double click the RamanSoft shortcut icon on the desktop Choose the configuration file and click Open The CCD camera initialization would fail since the Dimension Raman System is not turned on for RamanSoft to communication with the camera CCD Camera Ini
133. ed for each real time monitoring configuration The Time Elapsed quantity is defined as following Telapsed 1 CCD_Integration_Time i 1 Time Interval i Overhead Time i 1 Where i 0 1 2 n 1 and n is the total number of time points For the first time point i 0 5 During the real time monitoring measurement you are able to abort the measurement any time by clicking on the Abort button Note Please be patient after clicking the Abort button The program needs a delay time to respond to the abort action This is especially the case if the CCD integration time at each measurement point is long e g gt 3 seconds or the time interval between each data point is large e g gt 10 seconds 6 When the monitoring process is completed the progress bar reaches the end RamanSoft automatically takes one additional acquisition and saves the spectrum in the location and with the filename as configured in Acquisition gt Setup This action resets RamanSoft configurations to the values prior to the Real Time Monitoring application so that the system is ready for next regular RamanSoft acquisition 7 The user is prompted to save the results into a text file Real Time Monitoring Save Results 1 X Do You Wank to Save Real Time Monitoring Results into a File DRS RS1 3 UM 2006 06 26 182 Chapter 8 The Real Time Monitoring Module The user can save the results by pressing Yes and input a filenam
134. ed region or spectral feature had been chosen in the previous search session Select Search Spectrum Regions This allows for choosing the full spectrum range or selecting a region or regions of interest within the full spectral range to perform the library search DRS RS1 3 UM 2006 06 26 146 Chapter 6 The SpectrumSearch Module The Full Spectrum Region allows for searching the library using the entire spectral range The Start X Pos and End X Pos fields display the start wavenumber and end wavenumber of the spectral range of the library These are the same numbers as the Start Position and End Position in the Library Creation Configuration Setup window Selected Spectrum Search Regions allows for searching the library by user chosen sub regions Up to four regions can be specified and used for a search session The textbox fields of each region are dynamically available when the previous region is selected m Spectrum Search Setup m xj Select Search Spectrum Regions Start xi Pas End Pos C Full Spectrum Region 151 2092 cm I cm 1 Selected Spectrum Search Regions Start Position End Position W First Region 250 500 W Second Region 75D O00 Third Region Fourth Region Other Search Configuration Setup Apply Baseline Correction Show Spectrum Search Progress vw Normalize Unknown Spectrum to Library Spectrum Resolution The numbers displayed in the textbox of the Start Position a
135. eessaueessegseesseseesssageeesseneeesseaes 44 MOI Tc 44 poieurzrdzii o npe bM E A A M 45 Background REMOV al into EEUU I UNT 46 Peak Identification Intensity RAtiO o ccccoonnnncccccnnononcnnononnnnconaronnononcnonnncnnnnnnnnnnonanennnnnnens 4T Peak Area Areal RAO o i prep Dd betur pa t a 49 Spectrum OVA O A O id 51 SV Ste mM AUto Mal Mais O O O 52 Ramal SO Repo toria aa 54 SPeEcrUmM SECANG Ee E D D DOE 55 Launching the SpectrumSearch Application ooccccoccnccoccncccnnnconcncnoncnnnonnncnnnnononcnonononononos 55 Creating a INeWwLiDrale ctas ta isa 56 Acquiring a Library Spectra 56 Adding a Spectrum to the LIDO di Aaa 58 Selecting and Viewing DIDESEV uo ioi pi o e a cte oae feda me vas oir Leap ue sib oS a o9 Setting Search Configuration eus oco aote et Meche ein tapa sa xe xe a Unser E vele Dra aue GH 60 Performing a Spectrum Segsrch 5 een uiuit acra wines xo saevi nus eee 60 Viewing Search IReSUltS 5 i e polo ei eae capa utes eek 61 Predicting a SDCCUUM actif wien 62 Building a Calibration Al A ea 62 Launching the SpectrumPredict Application oooccccocccoconnnoconococononocanononnnnnnnnnonanononanos 63 Configuring Prediction Settings x5 8 beca t Oise ua iones iud redi ca ado deta useless eo tu RR 63 Configuring Spectrum Acquisition Parameters ooooccccocccnccnccnnonnnnnnconanononnnncnnononnnnnnnnnncnnaninnos 64 Loading Calibration File and Performing Spe
136. efault location CALSI is recommended Installshield To specify a different location click on Browse Then either select new directory or enter the path and name in the entry box and click OK DRS RS1 3 UM 2006 06 26 Chapter 3 Installing RamanSoft Choose Folder Path H download H E DRIVERS H e1913 m H E IBMTOOLS H E IME E t LHP Business Doc x cma e Click on Nextto bring up the Select Program Folder screen Select either an existing folder or type in the name of a new folder Note This is not the folder where the files are to be installed but rather the Start menu folder from which RamanSoft can be launched RamanSoft Installation M Select Program Folder Please select a program folder Setup will add program icons to the Program Folder listed below You may type a new folder name or select one from the existing folders list Click Nextto continue Program Folder RamansSoft Existing Folders Administrative Tools Adobe Adobe Acrobat 4 0 Chinese keywords Dell Picture Studio Image Expert 2000 Disney Interactive Games Hewlett Packard HP JetAdmin Utilities vl InstallShield lt Back Next gt Cancel e The current folder setting screen will appear next shown below It lists the destination folders Click on Next to initiate the actual installation in which the files will be decompressed and placed in the specified directory Click o
137. elect Library window m Select Library E x CALSAR amanD atasM anual Libs T estLib lib A rri rr reer r re ier LEEN O T T T T TT OF Cancel Note that once a library is deleted from the library list it will not be used in future library search sessions unless it is added back onto the library list again DRS RS1 3 UM 2006 06 26 144 Chapter 6 The SpectrumSearch Module Add Library to List This allows for adding a library to the library list To do this first make sure that the library is not on the library list yet by going to Library Management View Library and inspecting whether the library to be added has already been listed in the Select Library window is Select Library x L LSI HamanD ata sM anual Libs T estLib lib DK Cancel If not click Library Management gt Add Library to List browse to the directory where the library is located Select the library name and click OK AS Look in Lib ex E3 Fe My Recent Documents Desktop 2 My Documents SE My Computer ME LO a Files of type fue lib y Cancel Places Open as read only To confirm that the library is added to the library list go to Library Management gt View Library The library that was added to the library list is now listed in the Select Library window im Select Library x L SLSIAR amanD atash angal Libs T estLib lib A A A E CALSINA amanD atas TourLibs T ourLib
138. em CCD Configuration But for Real Time Monitoring applications this speed needs to be configured here to be effective Advanced Options Disable All Data Processing During Measurement Check this option to disable all data processing including file saving and data displaying during real time monitoring in order to achieve minimum overhead time for time critical processes When this option is chosen no data display is available and only the Real Time Monitoring progress bar is active The data processing file saving and data displaying are performed at the end of the real time monitoring process Note that when this option is chosen only a multifile is saved at the end of the real time monitoring process No individual files i e single files are saved for each time point DRS RS1 3 UM 2006 06 26 180 Chapter 8 The Real Time Monitoring Module Disable Data Display in Acquisition Analysis Windows Only Check this option to disable data display in the RamanSoft Acquisition Window and Analysis Window only The Real Time Monitoring interface remains active i e it displays the tabulated intensity or area data in the Tabulation Window and the plotted data in the Plot Window This option allows for a lower overhead time for a real time monitoring process Disable Data Display in Real Time Monitoring Only Check this option to disable data display in the Real Time Monitoring interface only Disable this data display to give less overhead t
139. em Acquisition Analysis Tools View Help Smoothing Normalization gt Ea m TE 4 S h ee Se sie s Background Removal Peak ID Peak Area LSI RamanSoft Processed Data 0705113748BN 1 pro CyclohexaneB pro CyclohexaneN pro CyclohexaneS pro Raw Data 0705113748 1 raw Cyclohexane raw cyclohexane0705121038 r Peak Identification Algorithm C Default Custom chosen peaks 4 Peak Threshold 2 m Peak Ratio Calculation C Intensity Ratio Close After Tio Peat D a Apply 1 382 8 2106 0 2 424 5 2463 0 3 801 8 27578 0 4 1027 3 6254 0 5 1157 8 2217 0 6 1265 5 4434 0 1445 1 3417 0 01 1601 1001 1201 14 Raman Shift cm 1 DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour LSI RamanSoft Analysis Set T xj File Edit System Acquisition Analysis Tools View Help Gd e8 y zs E NH NN ES DS Eee LSI RamanSoft Processed Data 0705113748BN 1 pro CyclohexaneB pro CyclohexaneN pro CyclohexaneS pro Raw Data 0705113748 1 raw Cyclohexane raw cyclohexane0705121038 t Smoothing Normalization Background Removal Peak ID Peak Area Peak Identification Algorithm C Default Custom chosen peaks Peak Threshold Peak Ratio Calculation Intens
140. ength column lists the standard wavelength in nm for each corresponding peak DRS RS1 3 UM 2006 06 26 191 The Maximum Peak of Cyclohexane for Laser Wavelength Calibration Appendix Ill Figure IIIA Maximum Cyclohexane Peak Identified by a Dimension P1 HR Raman System E 18 x FiLSI RamansSoft l File Edt System Acquisition Analysis Tools View Help GE 6 amp 8 7 d HODNE TA oeo EL E E E s E Processed Data System Calibration Raw Data 22 Laser Wavelength z 338 r Maximum Peak Information 2 200 PielNumber 33975 72 RamanShit 8011 fcm i O Intensity Calibration il Continue Cancel E Laser Wavelength Calibration Current Laser Wavelength 785102 nm 200 400 600 When Cyclohexane set click Calibrate button Calibrate eak List xj Index Position Intensity 515007 1 3338 46766 0 Wet Save 6 amp 0 70 80 900 1000 1100 1200 1300 Pixel Number Ready DRS RS1 4 UM 2008 09 23 Appendix Ill The Maximum Peak of Cyclohexane for Laser Wavelength Calibration 192 Figure IIIA Maximum Cyclohexane Peak Identified by a Dimension P1 HR Raman System A jal xi File Edit System Acquisition Analysis Tools View Help arre a RoE LSI RamanSoft CCD Temperature 75 amp Processed Data Raw Data Use Mercury Argon Lame Use Other Lamp Intensity _ Intensity Calibration When Helogen lamp
141. eo0205170454B 1 Theo0205170515 1 E Theo02051705158 1 Filename Mane Save as type Peak List Files txt Cancel Zi Peak Area Area Ratio There are two ways of performing peak area calculation the Manual method and the Auto method The Manual method is the default method In the manual method the user uses the cursor to click on the start and end points under a peak on the spectrum In the auto method the user inputs the start and end positions of peaks These positions could have been saved into an Area List file which could be loaded later for peak area calculation DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 117 Analysis Setup x Smoothing Normalization Background Removal Peak ID Feak Area Peak Area Algorithm Area Type C Area Ratio C Raw Net Tio Peak f Delete End Add The user can choose to calculate Raw or Net area The Raw area of a peak is the summation of all the intensity values of the spectrum points between the peak Start point and the peak End point on the x axis The Net area of a peak is the raw peak area minus the summation of all the intensity values of the baseline points where a baseline is defined as the straight line that connects the peak Start point to the peak End point The Net area type is set as the default area type To obtain peak ratio by peak area click on the Area Ratio radio button The defaul
142. eported on all of the selected calibration models If the one selected is a PCA or discriminate model only the distance statistics will be reported since there is no quantitative information in these models Combined This mode first uses classification Discriminant Analysis to determine if the unknown is within the selected model s specified by the Mahalanobis distance If so it will calculate the quantities and report them If not quantitative information is not reported for that model This allows a calibration file to be built with numerous models which will automatically select the correct model to use if any and report the results Select This mode performs the predictions of spectra against the selected calibrations but only reports the results for those calibrations that pass the Mahalanobis Distance test either Pass P or Possible This allows the user to select multiple calibrations and let the prediction program figure out which calibrations best match the sample Be aware that in some cases none of the calibrations may match and an empty report will result Validation This mode performs unknown sample validation The following parameters must match for a sample to be considered valid for use with a given calibration data point spacing first X value must be on or outside the calibration limit last X value must be on or outside the calibration limit X and Y axis units If the sample is validated spectrum p
143. er Calibration Live Video Config SpectrumSearch Automation LI DRS RS1 3 UM 2006 06 26 38 Chapter 4 A Quick Tour e Goto Power Adjustment the Laser Power Adjustment window appears Laser Power Adjustment TN Lazer Shutter On Current Power Reading Current Reading EES ni Laser Status Good Adjusting Laser Power 0 0 2 5 V i m p 0 0 uso lla 25 C Off Cancel Set the laser power to the desired value 100 200 mW is recommended by dragging the bar in the Adjusting Laser Power 0 0 2 5 V group box or by entering a number between 0 and 2 5 in the text entering box The adjusted laser power is displayed in the Current Reading of Current Power Reading group box Click OK Setting CCD Integration Time e From System choose CCD Configuration the CCD Camera Parameter Setup window appears CCD Camera Parameter Setup l x CCD Temperature Control CCD Acquisition Speed Current Temperature 7450 Demand Temperature 75 i LCD Integration Timer Control A Normal Speed Default Speed Better Signal to Moize Ratio C C C Fast 5peed Reduce Acquisition Overhead Time Camera Gain Settings Current Integration Time R Mew Integration i Seconds Time cence Set the New Integration Time to be what is desired 1 second is usually sufficient and recommended for most solid and solvent samples longer integration time is re
144. er housing compartment Caution Use of controls or adjustments or performance of procedures other than those specified herein may result in hazardous radiation exposure Interlock The system is also equipped with an interlock in the back of the instrument panel see figure below for P1 its exact position on the back panel for P2 is slightly different from the figure The user is recommended to connect the interlock to his her lab laser safety warning system according to his her lab safety requirements The interlock is set as follows When the pin 1 and pin 6 of the 6 pin phone plug is connected shorted the laser power is allowed to be turned on off by the laser power key switch If the key is turned on the green LED in the front panel is on When it is not connected open the laser power cannot be turned even if the key switch is turned on DRS RS1 3 UM 2006 06 26 6 Chapter 1 Introduction System Maintenance Cleaning of the Optical Surfaces WARNING Turn off all power to the equipment and secure all covers before cleaning the units Otherwise damage to the equipment or injury to you could occur Optical surfaces may need to be cleaned due to the accumulation of atmospheric dust We advise that the drag wipe technique be used This involves dripping a clean cellulose lens tissue into clean anhydrous methanol and then dragging the dampened tissue over the optical surface to be cleaned Do not allow any other material to
145. era As stated before we recommend the USB 2 0 PC Card Model US2246 from SIIG Inc if USB 2 0 is not native to the laptop s motherboard 1 Download and install Microsoft Service Pack 4 for Windows 2000 or Service Pack 1 for Windows XP if the service pack has not been installed 2 From Windows Start menu select Control Panel 3 Select System and then System Properties 4 Select the Hardware tab and click on Device Manager button 5 Expand Universal Serial Bus Controllers 6 Right mouse click on OrangeUSB USB 2 0 Host Controller and select Properties 7 On the Driver tab click on the Update Driver button You may have to wait a minute or so before you are allowed to click on the button 8 When the Update Device Driver Wizard appears click on Next Select the Search for a suitable driver radio button 9 Onthe next screen select the Specify a Location checkbox 10 Browse and select the location Click on OK 11 In the Driver Files Search Results window check the nstall one of the other drivers checkbox 12 Select the NEC PCI to USB Enhanced Host Controller B1 driver Click on Next and the installation will take place When the Completing the Upgrade Device Driver Wizard window appears click on Finish You will then be given the choice of restarting the computer now or later The hardware associated with the driver will not work until you restart computer Setting up the Dimension P1 Raman System Unplug o
146. es and jurisdictions do not allow limitations on duration of an implied warranty so the above limitation may not apply to you To the extent allowed by applicable law implied warranties on the SOFTWARE PRODUCT if any are limited to one 1 year To the extent that implied warranties on the SOFTWARE PRODUCT are disclaimable they are disclaimed herein below Some states and jurisdictions do not allow disclaimers of or limitations on the duration of an implied warranty so the above limitation may not apply to you Lambda Solutions Inc SOFTWARE DOES NOT WARRANT THAT THE FUNCTIONS CONTAINED IN THE SOFTWARE WILL MEET ALL YOUR REQUIREMENTS OR THAT THE OPERATION OF THE SOFTWARE WILL BE UNINTERRUPTED OR ERROR FREE NO ORAL OR WRITTEN INFORMATION OR ADVICE GIVEN BY Lambda Solutions Inc SOFTWARE OR ANY OF THEIR AUTHORIZED REPRESENTATIVES SHALL CREATE A WARRANTY OR IN ANY WAY INCREASE THE SCOPE OF THIS WARRANTY IN NO EVENT SHALL LSI BE LIABLE FOR ANY DAMAGES WHATSOEVER INCLUDING DIRECT INDIRECT INCIDENTAL CONSEQUENTIAL LOSS OF BUSINESS PROFITS OR SPECIAL DAMAGES EVEN IF LSI HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES Contact Information Lambda Solutions Inc 411 Waverly Oaks Road Waltham MA 02452 U S A Tel 1 781 478 0170 Fax 1 781 478 0175 www lambdasolutions com support lambdasolutions com DRS RS1 3 UM 2006 06 26 A Acquire 15 16 99 Acquire a Spectrum 39 Acquisition Menu 98 99 Acquisition Window 36 39
147. es with the instrument into the internal sample cell or the External Sampling Module If the External Sampling Module is used be sure to close the lid e Click anywhere within the Analysis Window the Analysis Window Toolbar appears in the system toolbar panel which is below the main menu items but above the Acquisition Window Grid On Off View Cursor Apply Smoothing Clear Spectrum in Analysis Window Sas y zs EA NN FEY ES E d E S e std A Y ae tig ly Peak Area Calculation Algorithm Setup PPly ulati Apply Normalization Apply Peak Identification Apply Background removal Click on C to clear the spectrum in the Analysis Window from the system test Continuous Acquiring e From the main menu choose Acquisition the Acquisition submenu appears DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour 41 VON Setup Acquire Continuous Acquire Stop Acquire Click Continuous Acquire Alternativley the continuous acquire function can easily be invoked by pressing on on the Acquisition Window Toolbar click anywhere in the Acquisition Window to bring up the Acquisition Window Toolbar om Grid On Off Nd T MEN TE Sia Continuous Acqua View Cursor Acquisition Start Acquire Continuously In case the Laser Power Status Warning Window appears as below Laser Power is off da vou want to turn laser on Yes Mo click Yes Wait till the Laser Power Stabilizing Window disappears Note that this window sometimes appear
148. esolution 2 Range and Number of Points Start Position O B Bit Resolution End Position f 16 Bit Resolution Number Points C 32 Bit Resolution amp Y Unit Selection Data Source Type 2 Coordinate Unit situ nitH amans Y Coordinate Unit err nitlntenz Other Configuration Settings Appl Baseline Correction e Peak Search Double Side OF Cancel DRS RS1 3 UM 2006 06 26 i Optical Spectrum Data Mass Spectrum Data 138 Chapter 6 The SpectrumSearch Module X Range and Number of Points The Start Position and End Position specify the starting and ending wavenumbers for all the spectra in the library The default setting uses the full spectral range This is usually desired and it is also recommended when the library is first created If the user wants to match a limited spectral region of the unknown sample spectrum to the spectra in the library the user can choose to search a specified region of the library spectra through the Select Search Spectrum Region function in Library Search Spectrum Search Setup Data Resolution The Data Resolution specifies the resolution of the spectra stored in the library 8 bit resolution means that the intensity values of a spectrum is rescaled from O to 255 Usually 8 Bit Resolution is sufficient but 16 and 32 bit resolution can be chosen The higher the resolution the more precision is retained in the spectral data but the slower the search would be
149. est Pass eee The top right section shows the itemized prediction results for each constituent in the sample by each calibration method The bottom right section displays the sample spectrum top panel and the residual spectrum bottom panel The bottom left section displays all the prediction results for each item where an item corresponds to a row in the top right section of the interface The prediction results can also be viewed by pressing Report on the SpectrumPredict interface The results can be saved as Rich Text File RTF or as plain text file txt or can be printed out w SpectrumPredict Report e mj x SpectrumPredict Report IQ Predict Prediction Report Date 02 03 2005 19 09 CAL File c lsi ramandata tour predict chmcb cal Constituent Constituent 1 Calibration PLS l Default Experiment Sample Pred Value M Distance Limit Tests Scores Test Residual Test M D Sample SPC 0 9865336 1 863862 PassiPPPP Pass Pass Pass Pas Constituent Constituent 2 Calibration PLS l Default Experiment Sample Pred Value M Distance Limit Tests Scores Test Residual Test M D Sample SPC 1 346641E 02 1 863862 Pass PPPP Pass Pass Pass Pas Constituent Constituent 1 Calibration PLS 2 Default Experiment Sample Pred Value M Distance Limit Tests Scores Test Residual Test M D Sample SPC 0 9865336 1 863862 PassiPPPP Pass Pass Pass Pas Constituent Constituent 2 Calibration PLS 2 Default Experiment Sample Pred Value
150. f the first peak Click Apply LSI RamanSoft E File Edit System Acquisition Analysis Tools View Help BOES UR A LSI RamanSoft Processed Data 0705113748BN 1 pro CyclohexaneB pro CyclohexaneN pro CyclohexaneS pro Raw Data 0705113748 1 raw Cyclohexane raw cyclohexane0705121038 r END ER UL EL ELE 8 Smoothing Normalization Background Removal Peak ID Peak rea m Peak Area Algorithm Area Type Area Ratio C Raw Net ToPeak 1 2 Method Manual C Auto m Enter Peak Start End Positions Start NS End rms Hear 756 3 8351 1322830 1 00 386 3 1063 0 608320 0 46 1238 6 13052 339553 0 30 1405 0 1431 1 33438 3 0 30 PA Delete Clear All Save Delete _ClearAll Save 2 ME o col 1401 1601 1001 1201 1801 Raman Shift Crn 1 Note that in the Peak Area Listtable a Ratio column lists the area ratio values To save the peak area data listed in the Peak Area List window click Save to save it into a text file A default name e g Cyclohexane PA txt is provided by the program Spectrum Overlay Spectrum Overlay allows multiple spectra to be plotted and viewed in the Analysis Window simultaneously From Analysis menu check Spectrum Overlay Analysis Tools View Help Algorithm Setup w Spectrum Overlay D
151. g figure shows the print preview of a peak identified spectrum in the Analysis Window along with the identified peak positions and peak intensities LSI RamansSort RamanSoft Report RamanSoft Report File Path C iRmamanData Cansen Drugs File Path C Ramandata Canwen Drugs File Name CAfTU1211249240 1 pro File Date Time 01 21 2005 12 49 25 Fila Name CATTO1211249240 1 pro File Date Time 01 21 2005 12 49 25 Operator Mame Canwen Operator Name Canwen Sample Nose Caffeine Sample Name Caffeine Zanmple Info Caffeine Powder Printing Date Time 02 04 2005 10 42 08 CCD Temperature 75 00 CCD Exposure Time 1 000 second s Wave number cm 1 Inteaeity a U Printing Date Time 02 04 2005 10 49 08 220 297 4 1 7 1214 9 267 5 2522 23 71 1 455 5 413 8 5410 9 4555 0 ci wi 45 0 007 2 319 2 Ast 174 1 ift 6 1131 5 1423 2 2342 2 6974 7 109 6 268 6 4112 0 1695 3 798 46 LA Raman Shift cm 1 11 Pages 1 2 The Edit Menu The Edit menu contains two submenu items Copy Acquisition View and Copy Analysis View lt allows for copying the spectrum displayed in the Acquisition Window or in the Analysis Window to other applications such as Microsoft Word Adobe Photoshop Microsoft PowerPoint etc The following figure is generated by clicking on Edit gt Copy Analysis Window and then pasting ctrl V it here in this Word document DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Funct
152. gram files takes about 20 MB e Supper VGA monitor and graphics card supporting at least 256 colors with at least 1 MB of memory Memory requirement is dependent on desired display resolution e Mouse or other pointing device Setting up a USB 2 0 Interface Administrator privileges are required under Windows 2000 and Windows XP to install RamanSoft The advantages of the USB2 0 interface are that it uses a much higher data transfer rate than many common serial data formats and it simplifies the connection to external devices USB supports Plug and Play i e the user does not need to be heavily involved in the setup process USB 2 0 Limitations e Maximum cable length is 5 meters 16 4 feet e 1 MHZ is currently the upper digitization rate limit for PIXIS camera Large data sets and or long acquisition times may be subject to data overrun because of host computer interrupts during data acquisition Note If you are installing the USB 2 0 interface on a laptop you need to perform all of the operations described in this section In addition if you are using the recommended USB Interface Card USB 2 0 PC Card Model US2246 SIIG Inc you must replace the OrangeUSB USB 2 0 Host Controller driver installed for that card with the appropriate Microsoft driver Chapter 2 System Setup 11 Updating the OrangeUSB USB 2 0 Driver This procedure is highly recommended when a laptop computer will be used to communicate with the PIXIS cam
153. gt 3 E gt t E 8 i A 3 0 3 3 Jr RM O0z I DOE s Ix DRS RS1 4 UM 2008 09 23 188 Appendix Il Mercury Lamp Peaks for Wavelength Calibration Table IIA The Standard Mercury Argon Lamp Peaks for Auto Wavelength Calibration for Dimension P1 HR Haman System nes n m 4 i 3 me 20 3 a 800516 3 54 80479 4 12 _ 810369 5 131 811581 6 2499 826452 8 X 379 842465 o 4 460 85214 This table lists the 12 mercury argon lamp peaks used for the auto wavelength calibration on a Dimension P1 HR Raman System The Peak Index column lists the peak number the Pixel Number column lists the approximate pixel positions of the peaks and the Wavelength column lists the standard wavelength in nm for each corresponding peak DRS RS1 3 UM 2006 06 26 189 Appendix Il Mercury Lamp Peaks for Wavelength Calibration Figure IIB Mercury Lamp Peaks Identified by a Dimension P1 SR Raman System LSI RamanSoft File Edit System Acquisition Analysis Tools View Help 15 x Gd e eb TY M LSI RamanSoft Input Calibration Points Save Continue Cancel i i Index Position Intensity 1 5 75 794 82 11 592 25 912 297 Insert 1 5 8 17679 0 e Use Mercury Argon Lamp o 346 12688 0 2 34 625 800 515 Je 643 375 922 45 EE Calib
154. h between the unknown spectrum and the library spectra View Library When Library Management View Library is chosen the Select Library window appears which lets the user choose a library to be viewed Note that there could be more than one library listed in Select Library window if more than one library is added to the library list see Section Add Library to List choose the one that is to be viewed by clicking anywhere on that item to highlight it DRS RS1 3 UM 2006 06 26 Chapter 6 The SpectrumSearch Module 139 m Select Library X et m in amanD ata T ourLibiT RM aie Sh BhamanDatasManualLibsTestLib lib a OF Cancel Click OK All the entries in this library are then listed in the top right section of the SpectrumSearch interface RowStatus Memo 1 Specrum Testno Peaklnto Caop re alte i Seened anew on 223479 TIGE TR Tt jAwoticAdd MO Ascorbic AcidlAdd a ne 164 046 4173 992 5 Dy CticAcid MW CiieAcidil amp dd anew 9161 147 M82891 1N SuccinicAcd WM EH Theophylline mo 5 Theophelinell amp dd a ney 164 046 11208 984 211 Pyruvate M PpuvatelAdd a new or 385 833 1390182 1 succinic Acidildd a ne 161 147 1165 496 2 The above table contains the following information for each library entry RowStatus Memo Spectrum Textlnfo Peaklnfo CopyRight MolFile DBPointer The status of the
155. hat user creates A default configuration file is created when RamanSoft is installed e The DII folder contains all the DLL files required to run RamanSoft that are installed into windows system file e The Exe folder contains all the executable RamanSoft files There are three of them RamanSoft exe is the file that is run when user clicks on the RamanSoft icon SpectrumPredict exe and SpectrumSearch exe are macro executable files ran by RamanSoft to perform spectrum search and spectrum predict e The Init folder contains all the system init files that RamanSoft requires These files are also installed in Windows directory The files in the init folder serve as a backup in case these important system init files were corrupted In this case the user can copy these files back to the Windows directory e The Log folder contains all the log files that the system registers for every active RamanSoft session C LSI RamanData This is the Default directory for data files This directory contains following folders e The CalibrationData folder contains all the calibration spectrum data when a system calibration is performed e he SystemTest folder contains all the system test spectrum data when a system test is performed C A LSI USBI2CIO This directory contains all drivers and dlls required for LSI Laser Control Board USB Interface It contains the following folders e The drv dll folder contains driver and dlls e he Firmware folder
156. he current RamanSoft session into the same configuration file or to save it in a new file The default setting is to save it into the same configuration file RamanSoft Configuration File Save HamanSoft Configuration File f Using Current File Mame je Ramansoft Configurations Default ACF C Using a New File Mame Cancel E xit Exiting RamanSoft Without Saving Configuration Press Exit to exit RamanSoft without saving the configurations Saving Configuration Into Current File Since this is the default setting just click Save to save the configurations into the same file name as displayed in the Using Current File Name textbox RamanSoft is then exited Saving Configuration Into a New File 1 Click the Using a New File Name radio button Press Save DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 131 2 The Save As window appears Browse to C LSI RamanSoft Configuration where the Default rcf configuration file is located and input the new configuration file name File name MyR LF Save as hype Ramans oft Configuration Files rcf Cancel 7 3 Click Save A new configuration file is then created in the above figure a new configuration file MyRCF rcf is created The program is exited If a user chooses the Default rcf when starting RamanSoft it is recommended that the user save the configurations into a new file so that the user can conveniently retrieve his
157. he Video Mount Receptacle of the adaptor tighten with the Set Screw b Install the C mount lens which comes with the Infinity 1 CCD camera or a camera of your choice Connect the thin black Laser Fiber to the Laser Out port and the Fiber Slit Assembly end of the thick black Signal Fiber to the Signal Port on the lower right front panel of Dimension P Raman Note Make sure that the two set screw holes on the Fiber Slit Assembly face upwards and that the screw mechanisms for both the Laser Fiber and Signal Fiber are finger tight for proper focus Connect the Laser Fiber to the Laser Port and Signal Fiber to the Signal Port respectively of the Raman Microscope Adaptor Note Make sure that the screw mechanisms for both the Laser Fiber and Signal Fiber are finger tight for proper focus Connect the Dimension P Raman USB 2 0 port at the back panel of the unit to your computer with the USB 2 0 cable Plug in the power cord of the Dimension P Raman the Nikon L 150 Epi Microscope and of the computer respectively DRS RS1 3 UM 2006 06 26 16 8 Chapter 2 System Setup Insert the Laser Power Key into the Laser Power keyhole on Dimension P Raman Leave it in OFF position The following figure shows an assembled Dimension M1 Raman Microscope system Dimension P1 Raman with Raman Microscope Adaptor and Nikon L 150 Epi Microscope Note the computer shown in the picture is not included in the system System Start up Pr
158. ies CorelDRAW 8 Galactic Gamez Installshield Back Cancel The Start Copying Files dialog box appears next It lists User information the Destination Folder s the Setup Type and the Program Folder Click on Nextto initiate the actual installation in which the files will be decompressed and placed in the specified directory Click on Back if the user wishes to make any changes or click on Cancel to exit the procedure DRS RS1 3 UM 2006 06 26 30 Chapter 3 Installing RamanSoft R5 PVCAM Setup Start Copying Files Review settings before copying Files IFretar orate e he Setup Status screen shown below appears next The names of the individual files appear in the message box as they are loaded and the installation progress in percent is continuously displayed R5 PVCAM Setup Rstalshtela e After the files are installed an information dialog about PVCAM ini file location and RSConfig program appears DRS RS1 3 UM 2006 06 26 Chapter 3 Installing RamanSoft 31 RS PVCAM Setup l X Information Please read the following text PLEASE READ Installation Motes IF the installation program has found a PCS min file in pour Windows directory it will rename it to PY OAM bak IE will then if iE requests a system reboot create a new a PCS Mm in file which is consistent with the number of Photometics and Princeton Instruments PCI Interface cards which are in your computer
159. ime Keep Shutter on During Measurement Check this option to keep shutter on all the time during the real time monitoring process This is recommended for process monitoring with small time delays i e Time Interval between measurement points e g 1 s This would help to minimize the mechanical wearing of the shutter by keeping it from frequent opening and closing Performing a Real Time Monitoring Measurement Proceed with the following steps to perform a real time monitoring measurement 1 Setupreal time monitoring configurations in the Real Time Monitoring Configuration window 2 Setup acquisition parameters from RamanSoft main menu a Setup CCD integration time and other CCD camera parameters through System gt CCD Configuration b Setup file Path through Acquisition Setup This is where all the files from Real Time Monitoring as well as from RamanSoft are saved Input sample name sample info and file prefix c Setup data processing methods through System Automation Setup d Configure data processing algorithms through Analysis Algorithms Setup for the chosen methods in c Remember to click Apply button on the Algorithm Setup page after an algorithm is configured Note If no data processing methods are configured in System Automation Setup window the user needs to make sure that System Automation On is checked so that the individual files can be saved for each measurement point during the Real Tim
160. in different colors In this mode only smoothing and normalization functions are available i Analysis Tools View Hep Analysis Tools View Help Algorithm Setup Algorithm Setup v Single Spectrum Single Spectrum Spectrum Overlay w Spectrum Overlay Spectrum Subtraction Specirum subptractior Smoothing Smoothing Normalization Normalization Background Removal Backoround Renova Peak Area Peak Area Peak Identification Peat gent cati an The following figure displays an overlay of four spectra The legend and the filename of each spectrum is displayed in the upper right corner of the analysis window lal xi File Edit System Acquisition Analysis Tools View Help c o MEN E ter sd zu EA NN EX E ES EEG LSI RamanSoft Processed Data Raw Data AmmhO30104171424 1 rz BaSO41214160745 1 raw boic0104172106 1 raw NaHCO30104172208 1 ra Intensity 1000 1200 1400 Raman Shift cm 1 AmmNO30104171424 1 raw BaSO41214150745 1 raw boic0104172106 1 raw NaHCO30104172208 1 raw 01 1801 1001 1201 14 Raman Shift cm 1 Ready eso Eu A Note that on the Analysis Window Toolbar only the smoothing and the normalization functions are available To apply these functions click on ES to bring up the Analysis Setup window Click on the Smoothing or the Normalization page tab to configure the
161. inal spectrum is displayed in the Analysis Window This is equivalent to the fact that no background removal algorithm is applied This display option can be used to reverse an earlier background removal action Option 2 Background Removed Spectrum Only Only background removed spectrum is displayed in the Analysis Window Option 3 Original amp Background removed Spectra Both the original spectrum and the background removed spectrum are displayed in the Analysis Window Option 4 Original Spectrum and Background Only Both the original spectrum and the background generated either automatically under Automatic or Semi Automatic mode or manually under Manual mode see next topic Manual Background Removal are displayed in the Analysis Window Option 5 Original Background and Background Removed Spectra Under this option the original spectrum the background either generated automatically under Automatic or Semi Automatic mode or generated manually under the Manual mode see subsection Manual Background Removal and the background removed spectrum are all displayed in the Analysis Window The following figure shows such a display after an automatic background removal Ix LSI RamanSoft B File Edit System Acquisition Analysis Tools View Help cm creg u HBEDGEEBECELE LSI RamanSoft Processed Data Raw Data Lx Smoothing Normalization Background Removal Peak ID Peak Area
162. ing the SpectrumSearch Application Unknown Error Conditions If the SpectrumSearch module crashes or any other error conditions arise from this module proceed with Restarting the SpectrumSearch Application Upon any other error conditions exit both programs exit SpectrumSearch first and then exit RamansSoft and re launch RamanSoft If neither of the above two procedures works restart the computer Restarting the SpectrumSearch Application Go to RamanSoft System gt SpectrumSearch check the Clear Flag checkbox SpectrumSearch Module Setup x SpectumS earch Pragram Mame E LSR amant ofthese Spectrums earch exe Browse W Clear Flag Cancel Click OK and then restart the SpectrumSearch module by clicking on RamanSoft Tools gt F SpectrumSearch or the SpectrumSearch icon ah on the Function Toolbar DRS RS1 3 UM 2006 06 26 160 7 The SpectrumPredict Module Overview The SpectrumPredict module is an integration of RamanSoft with the Thermo Electron Corporation s IQ Predict for seamlessly performing sample spectrum acquisition and sample prediction using multivariate Chemometric methods This includes both qualitative methods like Principal Component Analysis PCA Discriminant Analysis for quality control assurance application and quantitative methods like Principal Component Regression PCR Partial Least Squares PLS analysis for quantitative concentration prediction applications Users need to ha
163. io Calculation Intensity Ratio 01 420 Raman Sh 01 1601 1001 1201 14 Raman Shift cm 1 Spectrum Point Wavenumber 342 68 Intensity 695 To obtain the peak ratio of the peaks click on the ntensity Ratio radio button The default ratio is to Peak 1 the user can change to any other peak through the arrow buttons or by typing in the peak index DRS RS1 3 UM 2006 06 26 116 Chapter 5 RamanSoft Basic Functionalities Analysis Setup x File Edit System Acquisition Analysis Tools View Help SH eega n amp BEEDEBENCEKE LSI RamanSoft Processed Data Raw Data Theo0705131540 1 raw Smoothing Normalization Background Removal Peak ID Peak Area r Peak Identification Algorithm C Default Custom chosen peaks Peak Threshold n Intensity Peak Ratio Calculation Intensity Ratio Close To Peak 7 a 1004 120 Raman Sh 401 1601 001 1201 1 Raman Shift cm 1 Spectrum Point Wavenumber 342 68 Intensity 695 The contents ndex Position Intensity and if intensity ratio is applied the Ratio of the Peak List table can be saved into a text file by clicking on the Save button A filename is automatically generated which is the name of the spectrum file with a PL suffix Saveas hhh 21x Save in E Manual Es E3 Then0205160526 1 E Theo0205160526B 1 Theo0205170454 1 E Th
164. ionalities 79 20525 2060 ZE 21300 19525 15975 1200 Intensity 106550 Bars 5325 3550 i 20 a ADT En an 7t 301 am 1001 1101 i 1301 Raman Shift Crri 1 The System Menu The System menu contains the following submenu items nstrument Laser Setting CCD Configuration System Test Calibration Live Video Configuration SpectrumSearch SpectrumPredict and Automation Instrument Laser Setting cep VU System Test 7 Calibration Live Video Config SpectrumSearch Automation A Instrument The graphic user interface GUI for RamanSoft has two modes the On Line mode and the Off Line mode System Acquisition Analysis Tools Vi Instrument a v OnLine o l Of Line On Line In the On Line mode the acquired data is displayed in the upper Acquisition Window and the processed data achieved through system automation is simultaneously displayed in the lower Analysis Window DRS RS1 3 UM 2006 06 26 80 File View Window Chapter 5 RamanSoft Basic Functionalities Acquisition Window F e Edi System Acqggston Anayss Toos view Heb GH rat lJ BDNESBEBCI LXI EIE E al xi Brocetosd DAR Rh DAT Intensity 1008 40 1600 4800 20 1200 1 Raman hift em Dog 1200 1400 Raman shift cm 1 Analysis Window The On Line mode contains three view panels as shown above The Acquisition Window displays the raw
165. is added onto the Raw Data list in the File View Window Note that your raw data file may not take the Adobe Photoshop file icon as in the figure below See section Save As in Chapter 5 for an explanation DRS RS1 3 UM 2006 06 26 44 Chapter 4 A Quick Tour CIEN o Save in Tow do t E Ex cyclahexane 203101325 File name Cyclohexanel raw Save as type Raw Data File raw L ancel E Spectrum Processing Analysis To perform data processing analysis smoothing normalization background removal peak identification peak area calculation and spectrum subtraction on the acquired spectrum click on Analysis from the main menu Ll Analysis Tools View Help Algorithm Setup w Single Spectrum Spectrum Overlay Spectrum Subtraction Smoothing Background Removal Peak Area Peak Identification A By default a data processing analysis method is applied to one spectrum at a time note that Single Spectrum is checked by default To set up a particular algorithm to use for each method click Algorithm Setup The Analysis Setup window appears Click on the page tab to bring up the algorithm setup page for a desired method Smoothing e Click on the Smoothing tab in the Analysis Setup window to bring up the Smoothing Algorithms page DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour 45 Analysis Setup ES Background Removal Peak ID Peak Area Smoothing Normali
166. isting Spectrum From RamanSoft C Open Existing SPC File Chemical Nama save spectrum As File Name Datay Manual Lib UnknSample spc Browse 3 Inthe Save Spectrum As File Name field enter the file name e g UnknSample spc and path where the acquired unknown sample spectrum in SPC format is to be saved 4 Putthe sample in the sample cell If the External Sampling Module is used make sure to close the lid 5 Set search configurations see Sections The Library Search Menu and Spectrum Search Configuration 6 Press Start Search button After a transit window disappears the unknown sample spectrum is acquired displayed in the Acquisition Window and Analysis Window and in the upper plot in red of the Spectrum Display panel of SpectrumSearch interface The best matched library spectrum is displayed in green in the lower plot DRS RS1 3 UM 2006 06 26 152 Chapter 6 The SpectrumSearch Module E File Library Management Library Search Spectrum Acquisition amp nd Search Ip L Acquire New Spectrum 3 163573E 02 Caffeine TestLib lib C ALSI RamanD ata Ma ias Eug Spechum From Mamas alt 0 5356076 Theophylline TestLib lib C ALSISR amanD ata Ma 0 9464884 Citric Acid TestLib lib C ALSIXR amanD ata M a C Open Existing SPC File 0 9615399 Succinic Acid TestLib lib C LSI RamanD ata Ma 0 9577501 Ascorbic Acid TestLib lib C ALSISR amanD ata M a Chemical Name Unkno
167. ity Ratio Close To Peak 1 382 8 2106 0 1 00 424 5 2469 0 1 17 801 8 275780 13 09 1027 3 6254 0 2 97 1157 8 2217 0 1 05 1265 5 4434 0 2 11 1445 1 3417 0 1401 001 1201 Raman Shift cm 1 Note that in the Peak Listtable a Ratio column lists the intensity ratio values Cvdlohexane El cyclohexane 203101325 E CvclahexaneB E CvclahexaneN E Cvelohexanes File name Cyclohexane F Save as type Peak List Files txt Cancel E Peak Area Area Ratio Click on the Peak Area tab to bring up the Peak Area Algorithm page DRS RS1 3 UM 2006 06 26 49 To obtain the peak ratio of the identified peaks click on the ntensity Ratio radio button under the Peak Ratio Calculation group box The default algorithm is the ratio of the intensity of each peak to that of the first peak Click Apply The user can save the peak list by clicking Save on the Peak List Window Click Save to save it into a text file A default name e g Cyclohexane PL txt is provided by the program Chapter 4 A Quick Tour Analysis Setup i x Smoothing Normalization Background Removal Peak ID Feak Area Peak Area Algorithm Area Type C Area Ratio C Raw Met To Peak NES C Auto Click on e in the Analysis Window Toolbar to clear the Analysis Window In the File View Window double click on the file name Cyclohexane raw in the Raw Data list to bring the
168. l Error Description of error if there is an error condition SampleSpectrum Sample spectrum Not displayed in this column It is displayed in the upper plot in red of the Spectrum and Residual Display group box ResidualSpectrum Residual spectrum Not displayed in this column It is displayed in the lower plot in green of the Spectrum and Residual Display group box SampleOrder The order in which the sample being predicted Note that in SpectrumPredict only one sample can be predicted at a time CalibrationOrder The order in which the calibration type i e experiment is created ConsituentOrder The order in which the constituent is established when the training data file is created The prediction results for each prediction item i e each row displayed in the Prediction Results group box is also displayed in Prediction Results for Item group box on the lower left of the opectrumPredict interface for easy viewing as shown below DRS RS1 3 UM 2006 06 26 170 Chapter 7 The SpectrumPredict Module Prediction Results Far Item fi Sample c LS RamanDatalManualPredictiSarpl Calibration PLS 1 Default Experiment Match Yes Constituent Constituent Pred Yabe 0525 uc Sub NNI Spec Residual L 192679E F Ratio 1357 F Test 0 753 Scores Test Pass Limit Tests Pass PPPP Residual Test Pass M LDust Test Pass Cone Test Pass Prediction Message The text message from a predict se
169. l operational issue with the product or a part all invoices must be paid within 30 days of delivery or in accordance with a written negotiated term of sale Failure to do so may result at the discretion of Lambda Solutions in the interruption or cancellation of your one 1 year limited warranty and or any other warranty expressed or implied All warranty service must be carried out by the LSI factory or at an authorized service center designated by Lambda Solutions Inc Prior to returning any product or parts for service or replacement you must contact Lambda Solutions Inc or your authorized representative and obtain a Return Authorization Number RAN Product or parts received by Lambda Solutions without an RAN will be returned freight collect Unless specified in the original purchase agreement Lambda Solutions is not responsible for installation and setup In addition you are responsible for disassembly or for contacting or contracting with Lambda Solutions or an authorized technical representative to assist you Warranties are limited as described above and pertain only to defects in materials or workmanship and do not extend to product or parts that have e been lost or discarded by you e been damaged as a result of misuse improper installation by you faulty or inadequate maintenance or failure to follow procedures described in the User Manual had serial numbers removed or altered in any way or which are illegible bee
170. le Path C LSI RamanData Tour File Name cyclo340202140941 1 raw File Name cyclo340202140941 1 raw File Date Time 02 03 2005 14 09 41 File Date Time 02 03 2005 14 09 41 Operator Name LSI Operator Name LSI Sample Name Cyclohexane Sample Name Cyclohexane Sample Info sealed cyclohexane standard Printing Date Time 02 02 2005 14 12 10 CCD Temperature 75 00 C COD Exposure Time 1 000 second s Index Wavenunbex cn 1 Intensity U Printing Date Time 02 03 2005 14 12 10 Pages 1 2 DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour 55 e Press Print to print the report to your designated printer Spectrum Searching To identify an unknown spectrum through the integrated RamanSoft and GRAMS Spectral ID use the SpectrumSearch interface The spectrum can be searched against a spectral library containing spectra of known materials Launching the SpectrumSearch Application e From the main menu click Tools SpectrumSearch Tools view Help SpectrumSearch SpectrumPredict Real Time Monitoring 4 Alternatively the user can click on the SpectrumSearch icon ah on the Function Toolbar reba m TY 8 a SpectrumPredict Real Time Monitoring File Open File Save Print Help SpectrumSearch e he SpectrumSearch user interface appears i RamanSoft SpectrumSearch Bl x File Library Management Library Search Spectrum Acquisition nd Search Acquire New Spectrum
171. lib OF Cancel Note Do not add an empty library to the library list Empty libraries may cause SpectrumSearch to crash when a search is commenced DRS RS1 3 UM 2006 06 26 Chapter 6 The SpectrumSearch Module 145 The Library Search Menu The Library Search menu contains the Spectrum Search Setup menu item Library Search Spectrum Search Setup Spectrum Search Setup The first step in performing spectrum search is to configure the search parameters These parameters operate on all the libraries that have been chosen i e that are added to the library list for the search session being carried out m Spectrum Search Setup B x Select Search Spectrum Regions Start x Pos Ende Pos Full Spectrum Region 151 2082 cm l em 1 Selected Spectrum Search Regions Start Position End Position First Region Second Region Hl m F Third Region F Fourth Region Other Search Configuration Setup Apply Baseline Correction e Show Spectrum Search Progress v Normalize Unknown Spectrum to Library Spectrum Resolution Note that the spectrum search parameters are saved in the configuration file the same configuration file that the user has selected to use when RamanSotft is first started for example Default rcf and they need to be changed if necessary when a new search session is commenced Such change is particularly important if a very restrict
172. m and nm respectively The y axis is the intensity value in arbitrary unit The above figure gives an example of the frame status bar when the x axis is displayed in wavenumber DRS RS1 3 UM 2006 06 26 The File Menu Chapter 5 RamanSoft Basic Functionalities 75 The File menu consists of Open Save As Save Preferences Print Print Preview Print Setup and Exit sub menu items Open File Edit System A Save As H This allows the user to open the raw spectrum files raw or the processed spectrum files pro Raw spectrum files and processed spectrum files also termed collectively as LSI formatted are in binary file format they are the two fundamental file types of RamanSoft BRO0815152727 1 Arealist 17 pR0815152324 1 Data1228 1229 MBROS15152400 1 Jian Mjeros15152555 1 BR0815150023 1 jpRo815152631 31 eros15150104 1 PABROS15152725 1 BROS15154118 1 EjpRO81516 BROS15154127 1 EjpRo81516 BR0815154233 EROS1516 Ai File name BROS15152725 1 Open Files of type Raw Spectrum File raw Du pet E d IW BR0815152728 1 gnoS1515 BR0815152729 31 pno81515 Note that if one of the raw spectrum files in the directory was opened by double clicking on the file name while the Adobe Photoshop program is active on the desktop all the raw data files will be displayed in the Adobe Photoshop icons The user can select and open multiple
173. mPredict main interface DRS RS1 3 UM 2006 06 26 66 Chapter 4 A Quick Tour iw SpectrumPredict Bl x File Configuration r Spectrum Acquiring Loading Prediction Results Acquire New Spectrum Pass Existing Spectrum a Ma OO Pred Value LSI RamanData T our Predict Sample SPC PLS 1 Default Experime Yes Constituent 1 0 986533591 437752 LSI RamanData Tou Predit Sample SPC Browse PLS 1 Default Experime Yes Constituent 2 1 34664126533985 0 C Open Saved SPC File mE PLS 2 Default Experime Yes Constituent 1 0 986533591506876 HIDE PLS 2 Default Experime Yes Constituent 2 0 013466412722524 PCR Default Experiment Yes Constituent 1 0 986428853825708 Q Predict Select Cal File C ea D EE Constituent 2 1 35711504061 554E 02 Jc lsi ramandata tour predict chmeb cal Browse li s Es 1 PLS 1 Default Experiment al 2 PLS 2 Default Experiment Y al 3 PCR Default Experiment JV 2 Ma 4 Discriminate Default Experiment F3 r9 Spectrum and Residual Display va ri la adi L ict Eem m Prediction Results for Item A en Sample ciLSIRaranDatalTourPredictiSaraple S Calibration PLS 1 Default Experiment Match Yes Constituent Constituent Prd Vabe 0987 n M Distance 1 364 Spec Residual 2 226288E F Ratio Dor F Test 0 376 Scores Test Pass Limit Tests Pass PPPP Residual Test Pass M Dist Test Pass Conc T
174. manSoft session and the CCD Camera Initialization Warning Window appears the user needs to exit the program and restart RamanSoft application to reinitiate the communication between the CCD camera and the computer Laser Power Status Warning If the system has been idle i e without acquisition action for more than 30 minutes the system turns the laser off automatically A subsequent acquisition action would invoke the Laser Status Warning Window Laser Power Status Warning Windo x Laser Power is off do vou want to turn laser on Yes Mo Click Yes to turn the laser on the Laser Power Stabilizing Progress Window will appear and then click Hog or ont to continue the acquisition action Click No to remain at the laser power off status A spectrum taken without laser on would appear like white noise spectrum see the figure in subsection White Noise Spectrum Acquired Laser Status Warning If the Laser Status Warning Window shows up most often when the user first start RamanSoft but forgot to turn the Laser Key to ON position Laser Status Warning Window X Cant turn laser on Check if Laser Key Switch is On The warning indicates that the laser is not turned on yet i e the Laser Power key is at OFF position on the front panel of the Dimension P Raman DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 133 Click OK on the Laser Status Warning Window turn the Laser Power Key to ON
175. me Monitoring File Open FileSave Print Help SpectrumSearch e he SpectrumPredict user interface appears ia SpectrumPredict inl o X File Configuration m Spectrum amp cquiring Loading m Prediction Results Acquire New Spectrum Pass Existing Spectrum AUB IRamanD ata T oursPredictS ample SP Browse C Open Saved SPC File Browse MIQ Predict Select Cal File Browse Experiments ES dt m Prediction Message AA ale Spectrum and Residual Display HET O bd adii Predict gs ajo Prediction Results for Item mmm Sample AZ Calibration OO Match Constituent et Pred Value o M Distance E Spec Reshak F Ratio ES F Test EE Scores Test a ies Residual Test M Dist Test Come Test 7 Configuring Prediction Settings e From the SpectrumPredict menu choose Configuration SpectrumPredict Settings The SpectrumPredict Configuration window appears Accept the default settings by clicking OK DRS RS1 3 UM 2006 06 26 63 64 Chapter 4 A Quick Tour m SpectrumPredict Configuration m xj Prediction Type Report Settings C Classify Iv Predicted Quantities jw Spectral Residual Report Grouping C By Sample Actual Quantities C Quantify Iz FRal Ratio e Percent Difference 7 By Constituent e F Test Select W Sample Match f Bw Calibration Type v Mahalanobis Distan
176. ment Current Power Heading Lazer Shutter Current Reading EEE mw Laser Status Good Adjusting Laser Power 0 0 2 5 V 4 E gp 0 0 25 1 50 Enter Cancel On C Dif Power Calibration The Power Calibration submenu item lets users calibrate the laser power versus voltage input readings by checking the Enable Calibration radio button Once this radio button is checked it enables the user to enter up to ten input voltages V and power mW value pairs The laser voltage is entered through the Heset To edit box under Set Laser Voltage group box and the corresponding laser power should be read directly off the power meter that the user uses Once done click on the Calibrate button and RamanSoft recalibrates the laser power as a function of the input laser voltage Note that in order to get power readings from the power meter during the calibration process Laser Shutter has to be at On position Laser Power Calibration Laser Shutter On Laser Power Reading Current Heading 187 rre Laser Status Good Enable Calibration Set Laser Voltage 0 0 2 5 Vv Current Setting 1 50 Off Reset To Cancel DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 83 CCD Configuration Choosing CCD Configuration from System menu activates the CCD Camera Parameter Setup window which contains all controls for operating the CCD camera
177. n Back to make any changes or click on Cancel to exit the procedure DRS RS1 3 UM 2006 06 26 Chapter 3 Installing RamanSoft 25 RamansSoft Installation l E RamanSoft Installation Select Next to continue the RamanSoft Installation Current Settings You have selected to install RamanSoftin C LSI You have chosen to add RamanSoftto the RamanSoft folder s InstallShield lt Back Next Cancel The Installation Setup Status screen shown below appears next The names of the individual files appear in the message box as they are loaded and the installation progress in percent is continuously displayed RamanSoft Installation 7 Setup Status RamanSoft is configuring your new software installation Installing InstallShield Cancel After file installation the RamanSoft InstallShield will start to register the DLLs which RamanSoft has incorporated into the Windows Registry The following message box will appear after the Windows registration is succeeded and finished RegSvr32 TE J DilRegisterServer in PLSpred dl succeeded JJ DiRegisterServer in MSDATGRD OCX succeeded Oox DRS RS1 3 UM 2006 06 26 26 Chapter 3 Installing RamanSoft e Next the InstallShield will automatically start the installation of Princeton Instruments PVCAM Programmable Virtual Camera Access Method a library that can be used to control and acquire data The following
178. n press Continue and the system automatically finishes the wavelength calibration Note Note that the pixel numbers in the above figure and in Appendix ll serve as a guide The exact pixel numbers will depend on a specific instrument calibration We recommend that the user change the aperture setting on the Calibration Kit press the Clear All button on the tabulation screen and repeat the auto wavelength calibration procedure Statistics indicates that auto wavelength calibration at the top three aperture settings yields identical and correct results for gt 98 of the time Manual Editing During Auto Wavelength Calibration If the program identifies wrong or extra peaks i e it misses or assigns extra pixel numbers in the Pixel column the user can use the nsert or Delete button to insert delete the correct pixel numbers for those missing extra peaks use View Cursor Ela in the Analysis Window Toolbar to manually identify those peaks first and then press Continue to finish the wavelength calibration For example the following figure shows a scenario where an extra peak Peak 10 or 11 has been assigned to the Pixel column laji File Edit System Acquisition Analysis Tools View Help c d E e err a LSI RamanSoft Processed Data Wavelength Cal X Raw Data m Input Calibration Points Pixel Lambda Pixel Lambda 1 325 79482 11f 588 912297 Inset 2 475
179. n serviced by unauthorized personnel been damaged as the result of environmental conditions liquid spills fire flood radiation or other acts of God or conditions beyond the control of Lambda Solutions At the end of the warranty period you may contact Lambda Solutions Inc or an LSI authorized representative for repair information and service and or obtain extended warranty and service plans Units that have sustained physical damage or have been altered or modified are not acceptable for repair regardless of warranty status and will be returned at your expense All warranties implied by state law or non U S laws including the implied warranties of merchantability and fitness for a particular use are expressly limited to the duration of the limited warranties set forth herein With the exception of any warranties implied by state law or non U S laws as hereby limited for one 1 year the agreements and similar obligations of manufacturer and seller with respect to the repair and replacement of any parts In no DRS RS1 3 UM 2006 06 26 Warranty amp Service 195 event will Lambda Solutions liability exceed the cost of the repair or replacement of the defective product or part 10 This limited warranty gives you specific legal rights and you may also have other rights that may vary from state to state and from country to country Some states and countries do not allow limitations on how long an implied warranty lasts when an acti
180. nSample2 Zi 4 Click Open The search starts After a transit window disappears the results are displayed in the SpectrumSearch interface 5 The search results are saved as a text file with the same filename as the name of the spectrum being searched e g sample txt DRS RS1 3 UM 2006 06 26 154 Chapter 6 The SpectrumSearch Module Note that in this search mode SpectrumSearch does not save an additional SPC file for the unknown sample spectrum during the search session Viewing Search Results On the SpectrumSearch interface the top right section lists the matched Hit library items in a decreasing goodness of match order More information about each hit item can be viewed by scrolling to the right of the window Quality Memo LibName LibPath Liblndex Spectrum Textlnfo Peaklnfo CopyRight Liblndex a XIBSSSEQZLafene lesLiblb CALShHamerDatsiMa n 5358076 Theophyline TesLibib CALSHiHamanDaleWMa 03464884 Citic Acid TesLbib EMSi RamanDalaMa2 0 967 5499 T estLib lib LSISRamanD atasa 4 46 901 Ascorbic Acid T estLib lib CALS Raman atar ma 1 99506339 T ourLib lib ALSISH amanD atas Tol 4 T qum mE d An integer number for the matched library item ordered in decreasing goodness of match according to the hit quality listed in the Quality column 1 indicates the best matched item A numerical number for the hit score which depends on the search type and
181. name is generated by attaching a system date and time string hour minute second to the file name prefix that the user inputted in the File Prefix field The program also attaches a numerical number 1 at the end of the file name also see Multiple File Settings below If automation is activated through System Automation then the processed spectrum files are simultaneously saved with the same file name as the raw spectrum files but with additional letters added BKSUB for a background subtracted spectrum B for a background removed spectrum S for a smoothed spectrum and N for a normalized spectrum For example cyclohexane0121124043 1 raw is the filename for a raw spectrum file acquired in January 21 at 43 seconds past 12 40 pm with the file prefix cyclohexane cyclohexane0121124043B 1 pro is the filename for the background removed spectrum file corresponding to the above raw spectrum file The Multiple File Settings group box offers the functionality of continuously acquiring and saving multiple spectra The user can specify the number of files to be saved in Number of Files to Save field and the interval between two consecutive acquisitions in File Interval fields In this mode the program attach a numerical number 1 2 3 for the multiple files as a file index Acquire When the user clicks on the Acquire submenu or clicks on the og button on the Acquisition Window Toolbar the system sta
182. nd End Position fields are those saved in the configuration file and used in the previous search session and they may need to be modified for the current search session Other Search Configuration Setup Apply Baseline Correction is to use GRAM AI s Auto Level Baseline Correction algorithm This method fits a best straight baseline to the non peak areas of data Thus it can only remove a linear slope background and cannot remove more complex background profiles We recommend that if the library spectra were acquired using the RamanSoft automatic background removal feature then this feature also be used in the search session and that Apply Baseline Correction be not selected Show Spectrum Search Progress enables the display of the searching progress Normalize the Unknown Spectrum to Library Spectrum Resolution allows for normalizing the unknown spectrum intensity to the library spectrum resolution 8 bit 16 bit or 32 bit set in the Library Creation Configuration Setup window If this option is not chosen the unknown spectrum is then displayed with its original intensity values DRS RS1 3 UM 2006 06 26 Chapter 6 The SpectrumSearch Module 147 Acquiring a Spectrum for Library Creation The spectra used to create a library can be acquired from RamanSoft main interface or from the SpectrumSearch interface If acquired from the RamanSoft main interface the user needs to make sure that the GRAMS Format spc checkbox is checked
183. nd is chosen the user is then asked to acquire a background spectrum by choosing Acquisition Background immediately prior to acquiring the sample spectrum This current background spectrum will then be subtracted from the acquired sample spectrum Note that the background data buffer is always updated with the most recent background spectrum acquired through Acquisition Background If Specific Background is chosen the user can then browse to choose a background spectrum that has been previously acquired and saved into a file To acquire a specific background spectrum and save it into a file the user takes the same steps that would be used to acquire and save the spectrum of a real sample A background spectrum is a spectrum from a sample that produces mainly the fluorescence or reflected light background of an actual sample of interest For example the spectrum of water in a glass vial can be used as a background spectrum for dilute aqueous samples in the same type of glass vials Appropriate background subtraction increases spectrum quality and it is recommended that the background spectrum is taken with the same acquisition processing parameters as the spectrum of the actual sample from which this background spectrum is to be subtracted Averaging Averaging is controlled through Frames Per Measurement in which the user can set the number of frames to be averaged for each acquisition Frame averaging is used to increase the signal to
184. near your system The CCD can be damaged by transient voltage spikes If electrically noisy devices are used nearby an isolated conditioned power line or dedicated isolation transformer is highly recommended The Laser Fiber and Signal Fiber cables should be placed to allow them to follow their natural curvatures Bending or pressing the Laser cables on sharp edges or angles could have them permanently damaged Do not place liquids or solvents on top of the Dimension P Raman unit Do not store unit at temperatures above 50 C Do not operate unit for more than one hour continuously at ambient temperatures above 40 C Never prevent the free flow of air through the equipment by blocking the air vents and fan vent of the Dimension P Raman unit Allow ambient room around the Dimension P Raman unit and place the unit in such a way that it is easy to unplug the power cord from the back of the Dimension P Raman unit to remove power to the unit in case of a fire hazard Laser Safety The system employs a Class IIIB 785 nm see labels below diode laser please refer to system specifications in Appendix for laser related parameters for excitation This wavelength is not as sensitive to human eyes as visible light Therefore the laser beam is more powerful than you see Direct eye contact or prolonged exposure to the skin may cause injury and therefore should be avoided Laser safety label 4 DANGER DARS aad I TOIDEXEUSURE TO BEAM
185. ng Normalization Background Removal is applied to a spectrum manually instead of through system automation while the spectrum was being acquired the processed spectrum needs to be manually saved by choosing File Save As Analysis Window and entering a file name Peak Identification Intensity Ratio For peak labeling the user can choose Default or Custom chosen peaks under the Peak Identification Algorithm group box In the default mode all peaks with an intensity greater than 5 of the maximum peak intensity will be identified The user can choose other cut off thresholds through the Custom chosen peaks option such as 19 DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 115 Analysis Setup x Smoothing Normalization Background Removal Peak ID Peak Area Peak Identification Algorithm C Default Custom chosen peaks Peak Threshold 2 Peak Ratio Calculation C Intensity Ratio Ta Peak The following figure shows a peak identified spectrum LSI RamanSoft ul File Edit System Acquisition Analysis Tools View Help Smoothing Normalization eH SBS he ENDE Background Removal Peak ID Peak Area LSI RamanSoft Processed Data Raw Data Theo0705131540 1 raw m Peak Identification Algorithm C Default Custom chosen peaks Peak Threshold r Intensity r Peak Rat
186. ning on power supply the ground prong of the power cord plug must be properly connected to the ground connector of the wall outlet The wall outlet must have a third prong or must be properly connected to an adapter that complies with these safety requirements WARNING If the equipment is damaged the protective grounding could be disconnected Do not use damaged equipment until its safety has been verified by authorized personnel Disconnecting the protective earth terminal inside or outside the apparatus or any tampering with its operation is also prohibited Inspect the supplied power cord If it is not compatible with the power socket replace the cord with one that has suitable connectors on both ends au Replacement power cord or power plugs must have the same polarity as that of the original ones to avoid hazard due to electrical shock DRS RS1 3 UM 2006 06 26 Chapter 1 Introduction Precautions To prevent permanently damaging the system please observe the following precautions Do not remove the instrument cover without turning the system power off and disconnecting the power cord and USB cable In general disconnecting cables inside the instrument is not recommended If you are using high voltage equipment such as an arc lamp with the Dimension Raman system be sure to turn the system power ON LAST and turn the power OFF FIRST Use caution when triggering high current switching devices such as an arc lamp
187. noise ratio of a sample with a low Raman signal spectrum Usually an averaging of 3 to 5 frames would be enough For very low Raman signal spectrum an averaging of up to 10 or 15 frames may be needed to provide good signal to ratio Operator Name In the Operator Name field the user can type in the name of the operator for this data acquisition File Auto Save The File Auto Save group box allows the user to set up the file path name for the spectrum data files to be saved We recommend that data are saved in the folder C LSI RamanData and create subfolders for each individual users Note that the program can auto generate a subdirectory on your computer hard disk specified on the Path field Thus if the user types in C LSI RamanData User1 in the Path field the program will create a subfolder User1 within C LSI RamanData and the user does not need to actually go to C LSI RamanData folder and create the User1 folder Note that the program can only create one layer of new subdirectory For example it cannot create C ShNRamanDataWser2WXChemicals if the User2 subfolder is not created yet DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 103 The information that the user inputs in the Sample Name Sample Info and File Prefix fields as well as that in the Frames Per Measurement Operator Name Path fields will all be included in the file header and in the report header Note that the spectrum data file
188. o ON position before RamanSoft is launched b When there is an acquisition either through Acquire or Continuous Acquire The system automatically turns the laser off if there has been no acquisition for the past 30 minutes To turn laser on from RamanSoft go to System Laser Setting and make sure that Laser On is checked If not click on System Laser Setting Laser On again to turn the laser on DRS RS1 3 UM 2006 06 26 134 Chapter 5 RamanSoft Basic Functionalities DRS RS1 3 UM 2006 06 26 135 6 The SpectrumSearch Module Overview The SpectrumSearch module is an integration of RamanSoft with the Thermo Electron Corporation s Spectral ID functionality for seamlessly performing sample spectrum acquisition and spectral library searching in one step in order to rapidly identify unknown samples The integrated system allows the user to set up experimental parameters acquire spectra to build a new library or add a spectrum to an existing library and perform spectral identification in such a way so that the user only needs to work through the RamanSoft SpectrumSearch interface Acquisition parameters such as CCD integration time and frame averaging are set up in the RamanSoft main menu see Chapter 5 RamanSoft Basic Functionality Launching the SpectrumSearch Application The SpectrumSearch module can be launched through the Tools SpectrumSearch menu of the RamanSoft main menu File Edit System Acquisition Analysis
189. ocedure Turn on the power of the Dimension P Raman the power switch is on the back panel of the unit Turn the Laser Power Key to ON position Turn on the computer and launch RamanSoft If RamanSoft is not installed on your computer yet please do so by following the instructions in Chapter 3 Installing RamanSoft Also install optional software such as Thermo Electron Corporation s software For a Dimension M Raman Microscope system turn on the microscope lamp Also install the software that comes with the Infinity 1 CCD camera or a camera of your choice Using the Dimension P Raman System Place a sample in vial or cuvette in the appropriate sample compartment in the internal sample cell or the External Sampling Module Make sure to close the lid of the internal sample cell or the External Sampling Module If a surface or object is to be analyzed place the External Sampling Module on top of the sample and insert the Vector Raman Probe downwards into the large round hole till the probe head touches the stopper of the External Sampling Module DRS RS1 3 UM 2006 06 26 Chapter 2 System Setup 17 e Make sure the Laser Power key is at the ON position e Set data acquisition parameters to acquire spectrum Acquire or Continuous Acquire accessed through RamanSoft main menu Acquisition Acquire or Acquisition Continuous Acquire or by clicking on icon Hog or m respectively from the RamanSoft Acquisition Toolbar and access
190. oduction provides an overview of the Dimension Raman System Chapter 2 System Setup provides an overview of the hardware components the instructions for setting up a Dimension Raman System and the procedures for starting up and shutting down the instrument Chapter 3 Installing RamanSoft gives a detailed description on how to install the software on your computer Chapter 4 A Quick Tour gives a quick tour of the operation and functionality of the Dimension Raman System Chapter 5 RamanSoft Basic Functionalities details the basic functionalities of RamanSoft which includes data acquisition data processing and data analysis Chapter 6 The SpectrumSearch Module details the RamanSoft SpectrumSearch functionality in creating a spectral library performing online one step spectrum acquisition and library searching or off line spectral library searching of an existing spectrum through the integrated SpectrumSearch interface for Thermo Electron Corporation s Spectral ID Chapter 7 The SpectrumPredict Module details the RamanSoft SpectrumPredict functionality in performing one step spectrum acquisition and qualitative and or quantitative spectrum prediction through the integrated SpectrumPredict interface for Thermo Electron Corporation s IQ Predict Chapter 8 The Real Time Monitoring Module details the RamanSoft functionality in monitoring a process in real time Chapter 9 Virtual RamanSoft de
191. oes not function as indicated by the fact that a The CCD cooling temperature cannot reach the target temperature 70 C for Dimension P1 Raman and 15 C for Dimension P2 Raman b No signal of the sealed cyclohexane standard sample can be acquired To make sure that this is indeed a CCD camera failure instead of a communication failure between DRS RS1 3 UM 2006 06 26 20 Chapter 2 System Setup the CCD and RamanSoft check to make sure that the USB 2 0 cable is plugged both to the USB 2 0 port of the Dimension P Raman unit and the USB port of your computer If the problem persists proceed to follow the directions in Chapter 5 section RamanSoft Troubleshooting gt CCD Camera Communication Failure A yet still persisting problem indicates that the CCD camera does not function You may need to send the unit back to manufacture for repairs Before sending any product or parts for service or repairs please contact Lambda Solutions Inc or your authorized representative or distributor see Warranty amp Service at the end of this manual for more details DRS RS1 3 UM 2006 06 26 21 3 Installing RamanSoft RamanSoft and PVCAMP Installation RamansSoft must be installed under Windows It can not be installed on a computer only running DOS or from a DOS shell RamanSoft Installation is normally provided on a CD that contains a single setup executable file Setup exe By double clicking on the Setup exe or by typing in Se
192. om RamanSoft main menu choose File Exit The user is asked whether to save the configuration used in the RamanSoft session Using Current File Name i e Default rcf or Using a New File Name RamanSoft Configuration File i f Save HamanSaft Configuration File f Using Current File Name C ALSIHamanSattsCanfigurationsD efault AC C Using a New File Name Cancel E sit e Check Using a New File Name radio button to save the configurations as your personal configuration file to be used for a future RamanSoft session DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour 71 e Press Save The Save As window appears Browse to C LSI RamanSoft Configuration where the Default rcf configuration file is located and input the new configuration file name e Click Save in the Save As window The new configuration file is then created and RamanSoft is exited Turning off Dimension P Raman e Turn off the computer e Turn the Laser Power key to the OFF position e Turn off the power switch of Dimension P Raman on the back panel of the unit DRS RS1 3 UM 2006 06 26 2 5 RamanSoft Basic Functionalities Upon RamanSoft Start up Selecting a Configuration File When RamanSoft is first started it asks the user to select a RamanSoft configuration file rcf file This file contains settings that the user had previously used in RamanSoft such as the configurations for data acquisition data processing and data anal
193. on may be brought or the exclusion or limitation of incidental or consequential damages so the above provisions may not apply to you 11 When contacting us for technical support or service assistance contact Lambda Solutions representative or distributor or visit our technical support page or email to support lambdasolutions com Single End User License Agreement and Warranty for RamanSoft Software Product License 1 GRANT OF LICENSE Lambda Solutions Inc Licensor hereby grants you the right to use one copy of the RamanSoft software product Software Product 2 DESCRIPTION OF OTHER RIGHTS AND LIMITATIONS o Limitations on Reverse Engineering Decompilation and Disassembly You may not reverse engineer decompile or disassemble the SOFTWARE PRODUCT except and only to the extent that such activity is expressly permitted by applicable law notwithstanding this limitation o Separation of Components The SOFTWARE PRODUCT is licensed as a single product Its component parts if any may not be separated for use on more than one computer o Software Transfer You may not give away sell rent lease or lend the SOFTWARE PRODUCT 3 UPGRADES If the SOFTWARE PRODUCT is labeled as an upgrade you must be properly licensed to use a product identified by Lambda Solutions Inc as being eligible for the upgrade in order to use the SOFTWARE PRODUCT A SOFTWARE PRODUCT labeled as an upgrade replaces and or supplements th
194. or in Wavenumber cm DRS RS1 3 UM 2006 06 26 128 Chapter 5 RamanSoft Basic Functionalities Analysis Tools View Help Acquisibon Window P Pixel Number Analysis Window bh Wavelength ig Y F Analysis Window v Wawi i The following figure shows the cyclohexane spectrum displayed pixel number in the Acquisition Window and in wavelength in the Analysis Window 218 I File Edit System Acquisition Analysis Tools View Help cd eg s A 2 E NN EX ES ES Ed EZ Z2 6 LSI RamanSoft Processed Data Raw Data 10 AQAce0207120754 1 cyclohexane0207165519 Water0207155640 1 raw Intensity 600 700 300 1000 1100 1200 1300 Pixel Number 861 881 Wavelength nm Ready a ee o Analysis Window This option allows for displaying the spectrum in the Analysis Window after subtracting the background data saved in the file if background subtraction was used when the spectrum was acquired see subsection Background under section Acquisition in this chapter Analysis Tools View Help X Axis b Analysis Window To use this feature proceed with the following 1 Open afile which has background data saved in it and display it in the Analysis Window DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 129 Intensity 200 400 600 600 1000 1200 1400 1600 1800 2000 Raman Shift cm 1 2 Click View gt Analysis Window gt Subtract Background
195. ormalized to the laser power once DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 111 Analysis Setup l x Background Removal PeakID PeakArea Smoothing Normalization Mormalization Settings C Nomalize to Laser Power Laser Power Reading 100 0 mW Normalize to Maximum Peak Intensity n Full Range Background Removal There are three background removal methods Automatic Semi Automatic and Manual methods Analysis Setup l x Smoothing Normalization Background Removal Peak ID Peak Area Automatic Semi Automatic Method 1 f Methad 2 Automatic and Semi automatic Background Removal The Automatic method performs the default background removal automatically the Semi Automatic method gives the user two choices of algorithms to use Method 1 and Method 2 Method 1 removes less background while retaining more small noisy peaks Method 2 performs more aggressive removal of background but may remove some small peaks In the Automatic method Method 7 is chosen if the intensity of the raw spectrum is less than 10 000 and Method 2 is chosen if the intensity of the raw spectrum is greater than 10 000 Once an algorithm is chosen click the Apply button DRS RS1 3 UM 2006 06 26 112 Chapter 5 RamanSoft Basic Functionalities Display Options There are five display options after a spectrum is background removed Option 1 Do Not Apply Under this option only the orig
196. ort through File gt Save if the user presses on Cancel button the following error might occur SpectrumPredic MEA Invalid File Format Click OK to close the application and proceed to the trouble shooting topic Restarting the SpectrumPredict Application Prediction Error If a prediction error occurs the error message will appear in the Prediction Message group box The Match column in the Prediction Results listing will display Error and the residual spectrum will not be plotted as the sample spectrum is not predicted The following figure shows a prediction error resulted from the fact that the training data set files and the sample spectrum differ in their x axis scale DRS RS1 3 UM 2006 06 26 174 Chapter 7 The SpectrumPredict Module w SpectrumPredict E loj xl File Configuration Spectrum amp cquinng Laading Prediction Results Semple Calibration Match Comstituent Pre Jeisivamandatawmars PLS 1 Default Experme Emo Conste Jesisivamandatatmaras PLS Default Experime Emo Comer jeAleiwamandata manu PLS 2 Default Experime Enor Consttuent1 C Acquire New Spectum Pass Existing Spectrum je ALSISRHamanD atash angal Predict Sampl Browse f Open Saved SPC File c lsi tamandata manual predict sample5 s Browse IQ Predict Select Cal File c isi vamandata tour precict schmcb cal Browse 1 PL5 1 Default Experiment
197. os1220286 1 Theo0205170515B 1 E Theo0205160526 1 E Theo02051605268 1 7 Theo0205170454 1 E Theo02051704548 1 File name aff02061 z2028 P4 Save as type Peak Area files txt Cancel Zi Auto Peak Area Area Ratio Calculation Input Peak Positions 1 Click on the Auto radio button set the Area Type as Raw or Net check Area Ratio radio button and click the Apply button In the Enter Peak Start End Positions group box enter the peak start position and peak end position into the Start and End text box Click Aad The peak start and end positions along with an index number automatically assigned is displayed in the lower text window Repeat this procedure for other peaks of interest Click Apply The peaks are labeled in the Analysis Window with the peak Start and peak End points connected with yellow lines The calculated areas are displayed in the Peak Area List window File Edit System Acquisition Analysis Tools View Help STO ES 3 gt mm Bg t s A zu E NN EN E ESI S E ea s Background Removal Peak ID Peak Area LSI RamanSoft Peak Area Algorithm ones pos Area Type Area Ratio C Raw Net ToPeak 1 H m Method C Manual Auto Enter Peak Start End Positions Start PES End z Clear Delete Add Intensity Close 600 000 720 000 760 000 Li 2 1310 000 1340 000 PRY
198. ose whether to report the Pass Fail tests on various statistics scores The calculated factor scores for the sample are checked to insure that they are within the range of scores of the training data set data for the model F test An F test is applied to the spectral residual to check that it is statistically similar to the training set data for the model Samples that have F test values greater than 0 99 fail the test M Distance The calculated Mahalanobis Distance for the sample is compared to the M Dist Accept and M Dist Reject levels that were set when the calibration was saved i e when the calibration file is created Samples below the M Dist Accept level will pass Sample between the two levels are given a Possible rating Any samples above the M Dist Reject level will fail the test Concentration The predicted concentration values if applicable are checked to insure that they are within the range of concentration for each constituent in the original training set for the selected model Report Grouping Choose the grouping method to generate the report By Sample This is to group the prediction results organized by sample Note this feature would be most useful if multiple spectra could be loaded for prediction in the same time In SpectrumPredict however only one spectrum can be predicted at one time By Constituent This is to group the prediction results organized by constituent When a training data set is created
199. pecific spectrum is then subtracted from the original spectrum displayed in the Analysis Window Intensity 200 400 600 800 1000 1200 1400 1600 1800 2000 Raman Shift cm 1 Smoothing The smoothing functions can be user configured through the Algorithm Setup gt Smoothing tab page Click on Analysis Smoothing to apply the configured smoothing algorithm to the spectrum displayed in the Analysis Window Alternatively the user can click on El on the Analysis Window Toolbar to apply the smoothing function Normalization The normalization functions can be user configured through the Algorithm Setup gt Normalization tab page Click Analysis gt Normalization to apply the configured normalization algorithm to the spectrum displayed in the Analysis Window Alternatively the user can click on IN on the Analysis Window Toolbar to apply the normalization function Background Removal The background removal functions can be user configured through Algorithm Setup gt Background Removal tab page Click on Analysis gt Background Removal to apply the configured background removal algorithm on the spectrum displayed in the Analysis Window Alternatively the user can click on B on the Analysis Window Toolbar to apply the background removal function DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 127 Peak Identification The peak identification functions can be user configured through Algorithm Set
200. pectrum from that of the first one The spectrum to be subtracted from is the spectrum that is already displayed in the Analysis Analysis Tools View Help Algorithm Setup v Single Spectrum Spectrum Overlay Mormalization Background Removal Peak Area Peak Identification Window and the spectrum to be subtracted can either be a currently acquired spectrum Current Spectrum being displayed in the Acquisition Window or a spectrum retrieved from a file Specific Spectrum DRS RS1 3 UM 2006 06 26 124 Chapter 5 RamanSoft Basic Functionalities Select Spectrum to be Subtracted 1 x C Curent Spectrum Specific Spectrum Browse Cancel Subtracting a Current Spectrum 1 Acquire a spectrum that is to be subtracted This spectrum is displayed in the Acquisition Window Intensity 1000 1200 1400 1600 1800 2000 Raman Shift cm 1 2 Retrieve the spectrum to be subtracted from and display it in the Analysis Window Intensity 200 400 600 800 00 1600 1800 2000 1000 1200 14 Raman Shift cm 1 3 From the Select Spectrum to be Subtracted window click the Current Spectrum radio button and click OK Select Spectrum to be Subtracted X Current Spectrum Specific Spectrum Browse Cancel 4 The subtracted spectrum is displayed in the Analysis Window DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 125 Intensity 200 400 600 800 1400
201. power and LSI s proprietary algorithm for background removal to enable the user to obtain consistent spectra across different background conditions These features along with quantitative procedures for peak intensity and peak area provide a full range of processing and analysis features RamanSoft is integrated with Thermo Electron Corporation s Spectral ID for seamlessly performing spectrum acquisition and spectral library searching to identify unknown samples The integrated system allows for setting experimental parameters acquiring spectra to build a new library or add a spectrum to an existing library and performing spectral identification of unknown samples RamanSoft is also integrated with Thermo Electron Corporation s IQ Predict for seamlessly performing spectrum acquisition and spectral analysis using both qualitative methods such as Principal Component Analysis and Discriminant Analysis and quantitative methods like Principal Component Regression and Partial Least Squares analysis DRS RS1 4 UM 2008 09 23 Chapter 1 Introduction The Real Time Monitoring module is designed to meet the need to monitor processes in real time The program tracks up to five peaks either by peak intensity or peak area and can monitor processes as fast as 25 msec How This Document Is Organized Manual Organization This manual provides the user with all the information needed to set up and operate a Dimension Raman System Chapter 1 Intr
202. pty The name of the library is displayed in the top right section of the SpectrumSearch user interface T aurLib lib ALSISR amanD atas To n T estLib lib LSISR amanD atat aRaman 13 12 Note that the program lists all the libraries that are currently on the library list When a new library is created this library is automatically added to the library list see Add to Library List in this section If another library TourLib lib in the above figure is previously added to the library list and not deleted from the library list see Delete Library From List in this section then this library still remains on the library list LibName The file name of the library LibPath The file path of the library Technique The technique Raman employed in the hardware system XUnits X coordinate unit 13 corresponds to Raman Shift cm YUnits Y coordinate unit 12 corresponds to Intensity FFP The x coordinate of the first point in the library spectra FLP The x coordinate of the last point in the library spectra Comment The comments for the library Currently fixed as Test Library Selected LibHows These fields are left empty DRS RS1 3 UM 2006 06 26 Chapter 6 The SpectrumSearch Module 141 Some of the above columns XUnits YUnits FFP FLP display the settings configured in the Library Creation Configuration Setup window see Section Library Creation Setup Note that when the library is cre
203. r switch off the power switch of Dimension P1 Raman and the computer before connecting or disconnecting the USB 2 0 cable DRS RS1 3 UM 2006 06 26 12 Chapter 2 System Setup Probe Adaptor for Laser Power Key Internal Sample Cell Signal Port Laser Out port Eom Vector Raman Probe Sampling Module 1 Connect the thin black Laser Fiber to the Laser Out port and the Fiber Slit Assembly end of the thick black Signal Fiber to the Signal Port on the lower right front panel of Dimension P1 Raman Note Make sure that the two set screw holes on the Fiber Slit Assembly face upwards and that the screw mechanisms for both the Laser Fiber and Signal Fiber are finger tight for proper focus 2 Connect the other end of the Laser Fiber and Signal Fiber to the Laser Port and the Signal Port on the Vector Raman Probe respectively Note Make sure that the screw mechanisms for both the Laser Fiber and Signal Fiber are finger tight for proper focus 3 If using the internal sample cell unscrew loosely the Probe Adaptor on the upper left corner of Dimension P1 Raman Insert the Vector Raman Probe into the Sample Compartment Port through the Probe Adaptor Make sure that the Vector Raman Probe is inserted till the probe head touches the end of the Sample Compartment Port Screw finger tight the Probe Adaptor If using the External Sampling Module place the Vector Raman Probe into the desired probe hole on the External Sampling Module Make sure to tighten
204. r which pou work User Name Your Mame Company M ame vous Organization InstallShield Back M est gt Cancel You are next asked to confirm your registration information via the following dialog box Select Yes if the displayed information is correct and you want to continue Click No to return to the Customer Information window to make necessary changes Registration Confirmation ou have provided the following registration information Mame Tour Name Company Your Organization ls this registration information corect Yes Ma Next the Choose Destination Location dialog box appears This dialog box allows you to specify the directory where you would like the PVCAM files to be installed A default location C Program Files Roper Scientific PVCAM is suggested DRS RS1 3 UM 2006 06 26 28 Chapter 3 Installing RamanSoft RS PVCAM Setup EE Chooze Destination Location Select folder where Setup will install files Setup will install PYOAM in the following folder To install to this folder click Next To install to a different folder click Browse and select another folder Destination Folder C Program Files Roper Scientific PV LAM Browse InstalShteld Back Cancel e To specify a different location click on Browse Then either select a new directory or enter its name with path information in the entry box and click OK If the name of the directory doe
205. rat 3 383 14190 0 3 38 875 801479 13 863125 965 778 C Use Other Lamp 4 63 6 19978 0 Clear All 5 89 4 44699 0 4 83 525 810 369 14 1112 88 1014 _ClearAll eo b 1540 36301 0 5 89 375 811 531 15 11112 88 i 7 235 9 26832 0 m 8 2440 321180 6 164 826 452 16 i dil Halagenlamp set click Calibrate sutan 3 2421 13046 0 7 235 875 840 821 17 i 10 365 1 2067 0 J 11 5923 335650 8 244 842 455 18 n e 12 643 4 6041 0 g 232125 852144 19 io aser Wavelength Calibration 4 13 863 1 7630 0 cr Current Laser Wavelength 784 969 nm 14 11129 256810 10 355 125 666 794 20 l gu i nm set click Calibrate button Intensity 600 700 Pixel Number 900 1000 Spectrum Point Wavenumber 1263 56 Intensity 56 1 1200 1300 NUM DRS RS1 3 UM 2006 06 26 190 Appendix Il Mercury Lamp Peaks for Wavelength Calibration Table IIB The Standard Mercury Argon Lamp Peaks for Auto Wavelength Calibration for Dimension P1 SR Raman System E M MB m 79482 3 3 39 J 801479 4 84 810369 5 89 8153 6 164 _ 826492 8 244 842465 9 292 gt 85214 This table lists the 14 mercury argon lamp peaks used for the auto wavelength calibration on a Dimension P1 SR Raman System The Peak Index column lists the peak number the Pixel Number column lists the approximate pixel positions of the peaks and the Wavel
206. ration File and Performing Spectrum Prediction e From SpectrumPredict interface click Browse button under Q Predict Select Cal File e The Select Cal File Name window appears Browse to C LSI RamanData Tour Predict to locate the calibration file CHMCB cal Click Open DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour 65 Look in E Predict B3 er E3 Fe p My Recent Documents Desktop o My Documents My Computer A 3 ZU Filename CHMCB Places Files of type Cal File cal v Cancel e The calibration methods experiments built in the calibration file are loaded and displayed in the text window IL Predict Select Cal File 1 PL5 1 Default Experiment PLS Default Experiment PCR Default Experiment 4 Discriminate Default Experiment Predict Note The laser may turn off automatically if the system has been idle for more than 30 minutes Make sure that the laser is on by checking System Laser Setting Laser On before pressing Predict e Put the unknown composition sample cyclohexane or a mixture of cyclohexane and methylene chloride if they both are available please note these are volatile solvents and thus care should be taken in order to prepare defined compositions in the internal sample cell or External Sampling Module Press Predict to perform spectrum prediction Viewing Prediction Results e The prediction results are displayed in the Spectru
207. rediction is then performed on the sample using the same statistics as those of the Combined prediction type Report Settings The report settings allow for selecting the report format and the various statistics to use for generating the report Predicted Quantities Select whether to report the predicted quantities for quantitative models Normally quantities will always be reported when you set the prediction type to Quantify You can use this option to exclude quantities from the report and only the selected statistics will be reported Actual Quantities Choose whether to report the actual quantities of the sample This item would only appear in the report when the prediction type is set to Validation Percent Difference Select whether to report the percent difference between the predicted quantities and the actual quantities This item would only appear in the report when the prediction type is set to Validation Sample Match DRS RS1 3 UM 2006 06 26 164 Chapter 7 The SpectrumPredict Module Choose whether to report the result of match mismatch between the model and the sample Mahalanobis Distance Select whether to report the Mahalanobis Distance metric Spectral Residual Choose whether to report the value of the spectral residual F Ratio Choose whether to report the F Ratio values on the spectral residual F Test Choose whether to report the calculated F Test values on the spectral residual Limit Tests Cho
208. rts the data acquisition The acquired spectrum will appear in the Acquisition Window while the processed spectrum if chosen through System Automation Setup will be displayed in the Analysis Window Note that if frame averaging see above subsection Setup is used i e the number of frames per measurement is more than 1 a Measurement Status window will appear to inform the user the progress of the data acquisition Measurement Status X Acquisition is in Progress Please Wait LITT TTT Current Frame Total Frame Acquiring with Efficiency Calibration On Off In the Acquisition Setup window if the Efficiency Calibration is turned Off Efficiency Calibration On e Off the spectrum acquired is a truly raw spectrum without efficiency correction i e the intensity values are the raw counts from CCD camera readout without being corrected with the system DRS RS1 3 UM 2006 06 26 104 Chapter 5 RamanSoft Basic Functionalities response or system efficiency The following figure shows the cyclohexane spectrum in the Acquisition Window with efficiency calibration turned Off 1000 1200 1400 1500 1800 2000 Raman Shift cm 1 If the Efficiency Calibration is turned On Efficiency Calibration On C Of the acquired spectrum is then efficiency corrected e the intensity values are corrected with the system response The following figure shows the cyclohexane spectrum in the Acquisition Window
209. rum of the unknown sample top plot and the spectrum of the best match library spectrum lower plot In the lower right section other matched spectra can be viewed through the Library Hit Spectrum Selection pull down selection along with the score Hit Quality as well as the Chemical Name of the matched library spectrum The figure shows the search results of the unknown sample cyclohexane Note that in the Type Raw scoring scheme the lower the score the better the match For the tour example shown below the match score was 4 747449E 03 or 0 005 which indicates an excellent match m RamanSoft SpectrumSearch Bl x File Library Management Library Search Spectrum Acquisition 4nd Search Acquire New Spectrum I 4 47443E 03 Cyclohexane TourLib lib CAESAR amanD ata T oi 1 0 9763845 Acetone TourLib lib C ALSIAR amanD ata T ot 0 0 9883868 Ethanol TourLib lib IC ALSI RamanD ata T ot 2 4 3 C Pass Existing Spectrum From RamanS oft C Open Existing SPC File 0 9962935 Toluene TourLib lib CALSIR amanD ata T ot 0 999502 Methylene Chloride TourLib lib C ALSIR amanD ata T ot Save Spectrum As File Name m Spectrum Displ tes our Lib UnknS ample spe Browse maet ac Save Spectrum Spectrum Search m Spectrum Search Configuration Ful Spectrum Search Algorithm Correlation X C Peak Search C Test Search Cyclohexane Number of Hits 110 v
210. s Warning Window 40 131 132 Liblndex 153 LibName 153 LibPath 153 Library Management Menu 136 Library Search Menu 144 License Agreement 22 25 Limit Tests 168 Live Video Configuration 78 96 97 Load 63 120 149 164 165 176 177 Log Report 77 M Distance 168 Main Menu 72 Match 162 167 172 M Dist Test 168 Memo 153 MolFile 154 N Normalization 44 51 99 108 109 125 O Off Line 78 79 On Line 36 78 79 P PCA 161 162 163 164 PCR 161 163 164 167 Peak Area 48 49 50 99 108 115 116 117 118 119 120 126 178 Peak Area Algorithm 48 Peak Identification 46 52 99 108 113 126 Peak List 48 115 119 Peak Ratio 48 67 178 Peak Search 137 147 148 Peaklnfo 153 Percent Diff 167 Pixel Binning 97 PLS 1 161 163 164 167 PLS 2 163 164 167 Pred Value 167 Prediction Message 169 172 Prediction Results 64 161 167 168 169 172 Princeton Instruments 25 192 Print 53 54 74 76 135 136 170 176 177 Print Preview 53 74 76 Print Selection Window 76 Probe Adaptor 11 Processed Data files 36 PVCAM 20 25 26 29 Q Quality 153 Quick Tour 33 R Raman Microscope Adaptor 4 6 8 13 14 Raman Microscope System 1 13 16 Raw Data files 36 Real Time Monitoring 2 66 67 68 69 73 82 126 175 176 177 178 179 181 182 183 Real Time Monitoring Module 175 RecType 154 Report 53 Residual Test 168
211. s as the system automatically turns off the laser if the system has been idle for more than 30 minutes If you have gone through the above step to turn on the laser you need to click on Acquire gt Continuous Acquire or press ont again The program first acquires a dark current and subsequently the Cyclohexane spectrum is acquired and displayed in the Acquisition Window and it is updated every 1 second DRS RS1 3 UM 2006 06 26 42 Chapter 4 A Quick Tour isi x File Edit System Acquisition Analysis Tools View Help Gk UA HORE LSI RamanSoft Processed Data Raw Data 1004 1201 1401 Raman Shift cm 1 Intensity 1801 1601 2001 1001 1401 1201 Raman Shift cm 1 Spectrum Point Wavenumber 451 56 Intensity 895 Note that in the continuous acquisition mode the stop button on the Acquisition Window Toolbar becomes active Click Acquisition gt Stop Acquire or press stop to exit the continuous acquisition mode Acquiring a Spectrum e To acquire a spectrum click Acquisition gt Acquire or press Hog on the Acquisition Window Toolbar the spectrum is displayed in the Acquisition Window Saving a Spectrum A spectrum can be saved using either a system generated file name or a user specified file name Using a system generated file name e From the main menu choose File gt Save the spectrum is then saved in the folder specified by the Path field using the system generate
212. s at 632 8 nm and 532 nm available Laser Power Up to 700 mW 0 350 mW to the sample Stability 1 Sampling Probe LSI Vector Raman Probe 1 meter fiber cable standard other lengths available Sample Cells 4 position internal sample cell and multi Multi purpose External Sampling Module purpose External Sampling Module Software RamansSoft Control of laser power CCD settings data acquisition processing amp analysis including quantification Real Time Monitoring SpectrumSearch SpectrumPredict Dimensions LxWxH 52 cm x 39 cm x 20cm 39 cm x 25 cm x 15 cm Weight 18 5 kg 10 kg Microscope Nikon and Olympus Microscopes other brands available Microscope Adapter Raman Microscope Adapter to microscopes Calibration Kit Sources and tools for wavelength and instrument response calibration Sealed sample for laser wavelength calibration Add l Software GRAMS AI 7 with PLSplus IQ add on or IQ Predict Spectral ID DRS RS1 3 UM 2006 06 26 Appendix Il Mercury Lamp Peaks for Wavelength Calibration Figure IIA Mercury Lamp Peaks Identified by a Dimension P1 HR Raman System 3 Y E KEW E nz a y DIR il E p 5 d i Intensity je z d ES 2 aj oO 0 amp LE LEEEEEEEFET la fl a 3 t a Bi e al e alo r S EH Bl BI S S S i be TEEEEEEEFEE z e ee e al AAA MTS 0011 2 F 1 3 gt E zi 58 a 0 Or E 3 2 55 E EE 8 E i z S o
213. s not exist the installation will offer to create it for you Confirm New Folder B You have entered the following folder specification C Program Filez amp H oper Scientific v LAM This folder does not esist Should Setup create it Far you Yes Ma e Next the Setup Type dialog box appears You are given the following choices Standard Install DLLs and PCI interface driver Custom Allows user to choose files to be installed DRS RS1 3 UM 2006 06 26 Chapter 3 Installing RamanSoft RS PVCAM Setup Select Components Select the component you want to install Please select the component that you want to install Standard mj Install HCE Components Only Custom 34 Customized Setup lnstallShreld Back Cancel 29 Choose either Standard or Custom setup and click on Next to bring up the Select Program Folder dialog box You can either select an existing folder or type in the name of a new one Note This is not the folder where the files are to be installed but rather the Start Menu folder from which RamanSoft can be launched R5 PVCAM Setup E X Select Program Folder Please select a program folder Setup will add program icons to the Program Folder listed below ou may type a new holder name or select one fram the existing folders list Click Next to continue Program Folders Administrative Tools Adobe Avery DesignPro Canon PhotoRecord Canon Utilit
214. s to the Right ce C Adjacent Averaging Number of Paints P l FFT Filter Cut OF Fregency 04 Start cm 1 2 End cm 1 3301 For applying S G smoothing on Raman peaks a Polynomial Order of 4 and both the number of Points to the Left and number of Points to the Right of 6 are recommended to maintain the original peak shape For Adjacent Average smoothing a Number of Points of 3 or 5 is recommended so as not to distort the peak shape severely For FFT Filter smoothing the range of Cut Off Frequency is from 0 to 1 where O provides the most filtering of the high frequency noises and 1 provides none The Start and End gives the starting point and the ending point of the range of the spectrum where the FFT smoothing will be applied on The program sets the appropriate units i e nm or cm for the Start and End points based on the x axis display set through View x axis in the analysis window Normalization There are four normalization options available Normalize to Laser Power as displayed in the Laser Power Reading field this is the laser power at which the spectrum was taken Normalize to Maximum Peak Intensity over the entire range of the spectrum n Full Range normalize to the maximum peak intensity in the customer chosen x axis range Custom Range or normalize to the intensity value at any customer chosen spectrum point Normalize to Arbitrary Point Note that a spectrum can only be n
215. scribes the operation of RamanSoft independent of the operation of a Dimension Raman System Appendix System Specifications Appendix Il Mercury Lamp Peaks for Wavelength Calibration Appendix IIl The Maximum Peak of Cyclohexane for Laser Wavelength Calibration Warranty amp Service contains the warranty and customer support contact information DRS RS1 3 UM 2006 06 26 Chapter 1 Introduction 3 Safety Related Symbols Used in this Manual Caution The use of this symbol on equipment indicates that one or more nearby items should not be operated without first consulting the manual The same symbol appears in the manual adjacent to the text that discusses the hardware item s in question Warning Risk of electric shock The use of this symbol on equipment indicates that one or more nearby items pose an electric shock hazard and should be regarded as potentially dangerous This same symbol appears in the manual adjacent to the text that discusses the hardware item s in question Caution The use of this symbol on equipment indicates that the laser should not be operated without first consulting the manual The same symbol appears in the manual adjacent to the text that discusses the hardware item s in question Optional Documents GRAMS AI User s Guide PLSplus IQ User s Guide and Spectral ID User s Guide from Thermo Electron Corporation System Safety Grounding and Safety Before plugging in or tur
216. smoothing or normalization DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 123 algorithm and press the Apply button The configured algorithm is then applied to all the spectra displayed in the analysis window The following figure shows the result of applying normalization n Full Hange i e each spectrum is normalized to its maximum peak LSI RamanSoft File Edit System Acquisition Analysis Tools View Help cx EN err A LSI RamanSoft Processed Data Raw Data AmmmNO30104171424 1 re Ba5041214160745 1 raw boic0104172106 1 raw NaHCO30104172208 1 ra Intensity 200 Intensity Ready Spectrum Subtraction 400 600 800 1000 1001 Rama 426 n Sh 1201 Raman Shift crn 1 Smoothing Normalization Normalization Settings Normalize to Laser Power Laser Power Reading 100 0 mw nFul Range C Custom Range Start fi 200 m Normalize to Maximum Peak Intensity End 1400 C Input Position Normalize to Arbitrary Point 554 53 Close After Apply AmmNO30104171424 1 raw BaSO41214160745 1 raw boic0104172106 1 raw NaHCO30104172208 1 raw 1401 1601 1801 This function allows the user to subtract one spectrum from another a point by point subtraction of the intensity values of the second s
217. spectrum to the Analysis Window Manual is the default method for peak area calculation Click Apply use cursor to draw a line at the base of the peak that the user regards as the baseline of the peak Do the same to some other peaks Right mouse click then gives a list of all the peaks labeled in the Analysis Window and all the areas are tabulated in the Peak Area List window St 0 E File Edit System Acquisition Analysis Tools View Help WT Smoothing Normalization EE m zu cm E 2 48 P XbR de 011580500 E o Background Removal Peak ID Peak Area E E iex AR m Peak Area Algorithm 07051137488N 1 pro Area Type C AreaRatio CyclohexaneB pro C Raw Net ToPeak CyclohexaneN pro Mathod CyclohexaneS pro Maru ere Raw Data 0705113748 1 raw Cyclohexane raw cyclohexane0705121038 r r Enter Peak Start End Positions Start End Hear Delete Add Intensity Close After Apply 766 3 2 986 3 10630 60992 0 3 1238 6 13052 339553 4 1405 0 1431 1 39438 3 8351 1322830 Delete Clear All Save s TY 1601 1801 1001 1201 1401 Raman Shift cm 1 DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour 51 To obtain the peak ratio click the Area Ratio radio button The default algorithm is the ratio of the area of each peak to that o
218. ssion is displayed in the Prediction Message group box of the SpectrumPredict interface Prediction Message Mo errors Upon error conditions an error message will be displayed which is the same as that in the Error column of the Prediction Results listing Spectrum and Residual Display The sample spectrum and its spectral residual are displayed in the Spectrum and Residual Display group box of the SpectrumSearch interface The residual spectrum is the difference between the sample spectrum and the predicted spectrum a spectrum constructed from the prediction values Spectrum and Residual Display Prediction Results Report The prediction results can be viewed by pressing the Report button on the SpectrumPredict interface The contents in the report is configured through the SpectrumPredict Configuration window DRS RS1 3 UM 2006 06 26 Chapter 7 The SpectrumPredict Module 171 i SpectrumPredict Report l m x SpectrumPredict Report IQ Predict Prediction Report L Date z ll z 05 15 40 CAL File c ilsi ramandataytour predict chmch cal Constituent Constituent l Calibration PLS 1 Default Experiment Sample Pred Value M Distance Limit Tests Scores Test Residual Test M D Sample SPC O 5245677 0 5082332 Pass PPPP Pass Pass Pass Pas Constituent Constituent E Calibration PLS 1 Default Experiment Sample Pred Value M Distance Limit Tests Scores Test Residual Test H D Sample SPC 0 4751323 0 S08233
219. sting Spectrum From Fl amanS oft Open Existing SPC File Chemical Name Cyclohexane Save Spectrum amp s File Name anData T our Lib Cyclohexane spe Browse Save Spectrum In the Chemical Name field enter the name of the sample for example Cyclohexane Be sure to enter a meaningful name for the sample as this is the name of the sample that is to be stored in the library when the spectrum is added to the library and that is to be retrieved from the library when a search is performed In Save Spectrum As File Name field enter the file name and path where the library spectrum is going to be saved for e g C LSI RamanData Tour Lib Cyclohexane spc The saved SPC files are to be used for library creation In Spectrum Acquisition and Search group box click Save Spectrum The spectrum is acquired and saved is RamanSoft SpectrumSearch Bl x File Library Management Library Search m Spectrum Acquisition And Search Acquire New Spectrum C Pass Existing Spectrum From RamanSoft C Open Existing SPC File Chemical Name Cyclohexane Save Spectrum As File Name Spectrum Displ anD ata Tour Lib Cyclohexane spe Browse mae Spectrum Search Spectrum Search Configuration Search Type Ful Spectrum Search Algorithm Correlation v Peak Search C Text Search Cyclohexane Number of Hits 10 v HOI Type TypeRaw Type Scaled Start Search
220. stra T T ORPEN 4 SV SICH MalMtena hC enarc iii a aa 5 Cleaning of the Optical Surfaces oooccccccnconccconnncoconnononnnnoncnnnnnnnononononnnnnnnnnannnnonannnnennnnnness 6 2 SVS COIN DOT me 7 System COMPONEN ica la idas 7 Standard COMPOneniS ua dal 8 Optional Combolelisu ci ri M Ed NL LII 9 SVSIEHISOGHBITONTIO D S o a UE LE 9 Environmental REQUIEM S A pa 9 NS FAW OM aran iio de UI OM UM TE 9 POW dete fo sg dns c I EC I n xu E EE E 10 Computer and USB 2 0 Protocol et t e ona ete cte r eene 10 Setting pia USB 2 0 Interface dui ion oti da 10 Setting up the Dimension P1 Raman System cccccecccecsseeeeeeeeeeeesseeeeeeseeeeeeeeeseesseaeeesaeeeeetsaees 11 Setting up the Dimension P2 Raman System cccccecccecseeeeeeeeeeeeeseeeeeeseeeeeeeeeeesseeeeesseeeeeesaees 13 Setting up the Dimension M Raman Microscope System oocccoocncccncccnccnoccncononcnnnnnanononnncnnonancnnnnnos 14 System Start Up Proc AUS A Dt d alan 16 Using the Dimension P Raman y SM iii SAA evel uium e usan duds 16 Using the Dimension M Raman Microscope System occcccocccnconoccncononcnnononcnncnnnnnnononennnnnncnnnnnaninnos 17 Switching between Macro sampling and Micro SamMpling occccccocccnconocnnononcnnononcnnnonanonononcnnnonos 18 System shubdowrPEOGSdUIe uo oeidseu dd oibus Fdo doas a Ferisec eub esce todo iene baad Sas 18 IFOUDIG SHOOUMG e EE 19 FIOW TOR CDlA
221. t spc allows these files to be directly opened by a Thermo Galactic software such as GRAMS AI 7 0 Spectral ID etc We recommend that all spectra be saved in spc so that they will be readily available for all GRAMS functionalities however the program allows the user to choose not to save the files in GRAMS SPC file format To do this just deselect the checkbox for GRAMS Format spc Print Print Preview When File gt Print or File gt Print Preview is chosen the Print Selection window will appear Print Selection x Printing Options C Print Acquisition Window f Print Analysis Window Print Log Report DRS RS1 3 UM 2006 06 26 8 Chapter 5 RamanSoft Basic Functionalities Print Acquisition Window allows for printing the spectrum displayed in the Acquisition Window along with the system parameters and file information such as CCD temperature CCD integration time date time file name and path operator name sample name info Print Analysis Window allows for printing the spectrum displayed in the Analysis Window along with system parameters file info and analysis results if Peak Identification or Peak Area analysis methods were chosen Print Log Report allows for printing the log file a log file records all user activities for the current RamanSoft session If the user has chosen File Print Preview and clicked OK in the Print Selection window the print preview window will appear The followin
222. t End Positions Start End ui Intensity 500 000 1310 000 600 000 1340 000 500 0 600 0 65796 1 2 1310 0 1340 0 124893 7 e Clear All Save 01 1601 1801 1001 1201 14 Raman Shift crn 1 Ready ES unc 5 Toremove all peaks from the peak area calculation press Clear button in the Peak Area tab page or press Clear All button in the Peak Area List window 6 To save the peak area calculation information click Save button in the Peak Area List window to save the peak index peak start position peak end position peak area and area ratio into a text file The program generates a default filename which is the filename of the spectrum plus a PA suffix 7 To save the peak start and peak end positions into a file for future use click Save in the Peak Area tab page It can be saved with the same filename as that of the spectrum but with a al extension Area List file This file can later be loaded into the text window of the Peak Area tab page for peak area calculation A 3 xl Save In G Manual da t Ex Ez File name Cafid206122028 Save as type Area List files al Lancel E DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 121 Auto Peak Area Area Ratio Calculation Load Area List File 1 From the Peak Area tab page choose Auto method Choose R
223. t Settings The SpectrumPredict Configuration window allows user to configure Prediction Type Report Settings for the report file and specify the Data Range for spectrum and residual display on the SpectumPredict interface m SpectrumPredict Configuration q al ES Prediction Type Report Settings C Classify I Predicted Quantities W Spectral Residual Report Grouping By Sample Quantify w Actual Quantities e F Ratio e Percent Difference C Ep Constituent e F Test Select e Sample Match f Bw Calibration Type v Mahalanobis Distance v Limit Tests Validation Data Range Start W avenumber 500 o Cancel fi 000 cm 1 End wavenumber Prediction Type You may choose from Classify Quantify Combined or Select The type you choose determines how the calibration models are used when predicting unknowns Classify If the prediction type is set to Classify only discriminant analysis is performed on all of the selected calibration models For PCA PCR PLS 2 or Discriminate models a single Mahalanobis distance value will be returned for each calibration model selected along with the Pass Fail results determined from the model For PLS 1 a Mahalanobis distance will be returned for each component since PLS 1 builds a separate model for each component DRS RS1 3 UM 2006 06 26 Chapter 7 The SpectrumPredict Module 163 Quantify In this mode quantitative results will be r
224. t for Acquire Spectrum for Library Creation To achieve better search results it is recommended that the acquisition parameters and configuration settings are as identical to those used for acquiring spectrum for library creation as possible 1 Setup acquisition parameters from RamanSoft main menu a Setup CCD integration time and other CCD camera parameters through System gt CCD Configuration b Setup Frames Per Measurement Sample Name Sample Info File Prefix and file Path through Acquisition Setup Note that the files saved here are not used for DRS RS1 3 UM 2006 06 26 Chapter 6 The SpectrumSearch Module 151 library search but the user can opt to save it so that the spectra can be retrieved and displayed in RamanSoft for future reference c If automated data processing methods are desired set them through System gt Automation Setup d Configure data processing algorithms through Analysis Algorithms Setup for the methods chosen in c Remember to click Apply button on the Algorithm Setup page after an algorithm is configured Note If no data processing methods is chosen in the System Automation Setup window the user needs to make sure that System Automation On is checked so that the acquired data can be passed to the SpectrumSearch interface 2 n Spectrum Acquisition and Search group box choose Acquire New Spectrum spectrum Acquisition 4nd Search Acquire New Spectrum Pass Ex
225. t ratio is to the first peak the user can change to calculate the ratio to any other peak Manual Peak Area Area Ratio Calculation 1 Click on the Manual radio button set the Area Type as Haw or Net and click on the Apply button 2 Define the peak start point and peak end point using left mouse click When both the start point and the end point are set a yellow line is drawn to connect the start point and end point and an index number is marked under the peak The calculated area of the chosen peak is displayed in the Peak Area List window 3 Repeat step 2 to calculate the peak area of other peaks of interest For each peak calculated a row is added to the Peak Area List window with each row consisting of an index number and the peak area value DRS RS1 3 UM 2006 06 26 118 Chapter 5 RamanSoft Basic Functionalities LSI RamanSoft Analysis Senmi g xj Fie Edit System Acquisition Analysis Tools view Help T i moothing ormalization Ss Ba E n Hu lay i B e q xd R wh HHH a E El IN B El Em a Background Removal Peak ID Peak Area Le ee NE m Peak Area Algorithm Raw Data Area Type C Area Ratio C Raw Net To Peal Method Manual C Auto m Enter Peak Start End Positions Start mmi End Clear Delete Add Intensity Index Stat Close After Apply 201 401 501 801 100 1 421 Raman SF 1 4166
226. ter 3 Installing RamanSoft Preparing Setup RamanSoft InstallShield Wizard E Lii x 1 1 Please wait while the InstallShield Wizard prepares the setup RamanSoft Setup is preparing the InstallShield Wizard which will guide you through the rest of the setup process Please wait E InstallShield e The RamanSoft Installation welcome screen will appear as shown below To quit without installing the software click Cancel To continue installing the RamanSoft click on Next RamansSoft Installation x Welcome to the InstallShield Wizard for RamanSoft The InstallShield Wizard will install RamanSoft on your computer To continue click Next Back Next Cancel DRS RS1 3 UM 2006 06 26 Chapter 3 Installing RamanSoftt 23 Click Next to continue The Software License Agreement screen appears next Click Yes to continue Click No to abort the installation or press Back to return to the previous screen rs Software License Agreement SINGLE END USER LICENSE AGREEMENT FOR RAMANSOFT SOFTWARE PRODUCT LICENSE GRANT OF LICENSE Lambda Solutions Inc Licensor hereby grants you the right to use one copy of the RamanSoft software product Software Product DESCRIPTION OF OTHER RIGHTS AND LIMITATIONS installehield Next the Choose Destination Location screen appears This dialog box allows the user to specify the directory where RamanSoft files are to be installed A d
227. terface click File Save Type in a file name and click the Save button The results are saved in a text file The saved results can later be loaded into the Real Time Monitoring interface through File gt Load Print This allows for printing the real time monitoring results onto the default printer that your computer connects to Exit This exits the Real Time Monitoring module The Configuration Menu The Configuration menu contains only one menu item the Configuration Setup File Configuration Configuration Setup Click on Configuration gt Configuration Setup to bring up the Real Time Monitoring Configuration window Real Time Monitoring Configuration f X Selection af Spectrum Peaks For Monitoring Sample M ame Cyclohexane Mumber of Peaks E Monitoring Parameters of Time Points i 0 o Time Interval Overhead Time 0 01 B653 Seconds Seconds Index Peak Start Pos Peak End Pos 1 760 eo Input Core File Name 2 seo 1070 CHRTM H 123 1300 Peak Type Peak Ratio Peak Intensit 4 1400 1490 al era eene la 3 E 5400 2700 Peak Area Acquisition Speed Advanced Options Disable All Data Processing During ema shore Overhead Time Measurement for Time Critical Applications Smaller Signal To Noite Ratio Disable Data Display in Acquisition Anales Windows Only z Longer Overhead Time Default Speed Better Signal To Noise Ratio Disable D
228. the screw in the screw hole of the External Sampling Module so that the Vector Raman Probe is in leveled position instead of being tilted due to the weight of the probe head 4 Connect the Dimension P1 Raman USB 2 0 port at the back panel of the unit to your computer with the USB gt 2 0 cable Chapter 2 System Setup 13 2 Power Switch 4 _ Fuse Compartment hie Power Cord Inlet USB 2 0 port gt 5 Plug in the power cord of the Dimension P1 Raman and of the computer respectively 6 Insert the Laser Power Key into the Laser Power keyhole on Dimension P1 Raman Leave it in OFF position Setting up the Dimension P2 Raman System Unplug or switch off the power switch of Dimension P2 Raman and the computer before connecting or disconnecting the USB 2 0 cable Laser Power Key Signal Port Laser Out port External Sampling Module Vector Raman Probe 1 Connect the thin black Laser Fiber to the Laser Out port and the Fiber Slit Assembly end of the thick black Signal Fiber to the Signal Port on the lower right front panel of Dimension P2 Raman Note Make sure that the two set screw holes on the Fiber Slit Assembly face upwards and that the screw mechanisms for both the Laser Fiber and Signal Fiber are finger tight for proper focus 2 Connect the other end of the Laser Fiber and Signal Fiber to the Laser Port and the Signal Port on the Vector Raman Probe respectivel
229. the spectrum to be saved by the Spectrumsearch module The user can use the Browse button to browse to an existing directory filename DRS RS1 3 UM 2006 06 26 Chapter 6 The SpectrumSearch Module 153 4 Setsearch configurations see Sections The Library Search Menu and Spectrum Search Configuration 5 Press Start Search After a transit window disappears the search results are displayed in the SpectrumSearch interface 6 The search results are saved as a text file with the same filename as that had been entered in the Save Spectrum as File Name field e g UnknSample2 txt Opening an Existing SPC File The SPC file can be saved from either RamanSoft main interface or from SpectrumSearch interface 1 Check the Open Existing SPC File radio button Spectrum Acquisition amp nd Search Acquire New Spectrum C Pass Existing Spectrum From Raman aft Chemical Name Save Spectrum As File Name Browse 2 Setsearch configurations see Sections The Library Search Menu and Spectrum Search Configuration 3 Press Start Search Browse to select the SPC file to be searched UMEN ons Look in Co Lib B3 e E3 Fe My Recent Documents Desktop My Documents My Computer me File name Sample LY ENT MO Files of type SPC spc Cancel Places Open as read only pm TestLibData E AscorbicAcid SuccinicAcid E Theophylline E UnknSample E Unk
230. tialization Warning Window x CCD Camera Initialization Failed Check Camera Connection or Camera Status Click on OK to accept the hardware status RamanSoft would start and a warning would appear to warn the user that a log file will not be able to be created Log File Warning Window q X ES Unable to open file C LSI RamanSoftiLog Log02222005152456 Log Click OK to accept the fact that no log file will be created for the offline RamanSoft session Proceed to use RamanSoft to perform data analysis Note that in this offline mode no data acquisition action can be performed Exit RamanSoft by choosing File Exit the user can choose to save the configuration file before exiting DRS RS1 4 UM 2008 09 23 186 Appendix I System Specifications Raman Systems Dimension P1 SR Model HR Model SR Model HR Model Spectrometer Optics 85 mm f 1 8 lens based Czerny Turner spectrograph Nominal Resolution 2 5 cm pixel 1 5 cm pixel 3 cm pixel 2 cm pixel Coverage 150 3300 cm 150 2075 cm 150 3000 cm 150 1950 cm Sensitivity 100 mW gt 10 000 counts at 992 cm of NazSOx gt 5 000 counts at 992 cm of Na2SO4 w 785 nm laser lowest of 3 available gain settings Detector CCD 1340 x 100 pixels 20 um x 20 um 1024 x 124 pixels 24 um x 24 um TE Cooling lt 70 C lt 15 C Digitization Rate 100 kHz 2 MHz 100 kHz 16 bits Excitation Lasers Laser 785 nm other wavelength
231. tion Measurement Doer s Index Time Elapsed s Peak Inten 1 Peak Inten 2 Peak Inten 3 Peak Inten 4 Peak Inten 5 Intensity 5 rime Elapsed s Fourth Second DRS RS1 3 UM 2006 06 26 66 Chapter 4 A Quick Tour Setting Acquisition Parameters From RamanSoft main menu choose System CCD Configuration Set the desired CCD integration time For the tour the integration time can be left as 1 sec From RamanSoft main menu choose System gt Automation gt Setup Uncheck the Background Removal option or other options From RamanSoft main menu click System gt Automation gt On This is to enable auto file saving when no option is selected in the Automation Setup window From RamanSoft main menu choose Acquisition Setup Set the desired frames to average for each acquisition in the Frames Per Measurement textbox as 1 In the Path field enter C LSI RamanData Tour RTM This is the directory where the real time monitoring data will be saved Enter Sample Name and File Prefix as Cyclohexane Put the sealed cyclohexane standard sample in the sample cell Click Acquisition Acquire or hoq on the Acquisition Window Toolbar to acquire a cyclohexane spectrum Find the start and end positions of the peaks to be monitored Setting Real Time Monitoring Configuration From the Real Time Monitoring main menu choose Configuration gt Configuration Setup Enter the Sample Name sele
232. tup exe in the Run command window RamanSoft InstallShield will start the installation process and will run until the completion of the installation Note When RamanSotft is installed it modifies the Windows Registry file If for any reason a user reinstalls Windows the Registry file may be replaced and RamanSoft may not run correctly Reinstall RamanSoft to correct this problem Note If Installing under Windows XP 2000 and NT the user must be logged on as administrator Certain changes are made to the Registry during the installation If the user didn t log in as administrator the Registry changes cannot be made and installation will fail Take the following steps to install RamanSoft onto your computer e Exit any software currently running e Insert the RamanSoft Installation CD into your CD drive Windows will detect the CD and the installation will begin automatically Note Ifthe auto start feature has been disabled on your computer click the desktop Start menu select Run type in or browse to D Setup exe where D is the letter designating your CD drive as shown below and press OK the installation will begin Run oss NR E Type the name of a program folder document or Internet resource and Windows will open it for you Open D setup exe Cancel Browse The Preparing Setup screen will appear indicating that the InstallShield setup program is loading DRS RS1 4 UM 2008 09 23 22 Chap
233. ue For the first time the user should choose nstall from a list or specific location as shown above Then click Next Found New Hardware Wizard Please choose your search and installation options ES Search for the best driver in these locations Use the check boxes below to limit or expand the default search which includes local paths and removable media The best driver found will be installed Search removable media floppy CD ROM Iv Include this location in the search CALSIKUSBI2CIO drv dii Dont search will choose the driver to install Choose this option to select the device driver from a list Windows does not guarantee that the driver you choose will be the best match for your hardware lt Back Nets Canca On the window shown above the user should choose Search for the best driver in these locations and browse to C LSINUSBI2IO drv_ dll folder as shown above Click on Next DRS RS1 3 UM 2006 06 26 Chapter 3 Installing RamanSoft 33 Default Directories A full installation of RamanSoft will create directories and copy files as listed below The local drive is assumed to be C C LSMNRamanSoft This directory contains following folders e The Calibration folder stores the calibration files whenever a calibration is performed on the system e he Configuration folder contains the configuration files which store file settings configuration parameters and system settings t
234. uisition is initiated Acquisition Setup X Efficiency Calibration C On e Off Background Subtraction C Current Background Specific Background Averaging Frames Per Measurement h Operator Mame ES File Auto Save BEALS amanDatasT ou s Sample Name Cyclohexane 0000 Sample Info sealed cyclohexane standard File Prefix cyclonerane Multiple File Setting Number of Files ta Save 1 File Interval p Hr lo Min JO Sec Cancel Default Efficiency Calibration The efficiency calibration i e efficiency correction obtained through intensity calibration can be chosen to be On or Off This gives users the option to view the spectrum in the Acquisition Window with or without efficiency correction The default setting is Off Note that if the user has chosen Background Removal from the System Automation Setup the efficiency correction is DRS RS1 3 UM 2006 06 26 102 Chapter 5 RamanSoft Basic Functionalities then automatically applied and the process and efficiency corrected spectrum is displayed in the Analysis Window Background Subtraction The user can choose Current Background or Specific Background To select a background subtraction method click on the Current Background or Specific Background radio button Click on the radio button the second time to de select this background subtraction method If Current Backgrou
235. up gt Peak ID tab page Click on Analysis gt Peak Identification to apply the configured peak labeling threshold on the spectrum displayed in the Analysis Window Alternatively the user can click on PL on the Analysis Window toolbar to apply the peak identification function Peak Area The peak area functions can be user configured through Algorithm Setup gt Peak Area tab page Click on Analysis gt Peak Area to perform peak area calculation on the spectrum displayed in the Analysis Window Alternatively the user can click on PA on the Analysis Window toolbar to apply the peak area function The Tools Menu The three function modules SpectrumSearch SpectrumPredict and Real Time Monitoring are accessible through the Tools menu Tools View Help SpectrumSearch SpectrumPredwct Real Time Monitoring pa for These modules can alternatively be accessed through the System Toolbar SpectrumSearch h for SpectrumPredict E for Real Time Monitoring Please refer to Chapters 6 7 and 8 for the detailed functionalities of these modules repectively The View Menu The View menu allows for configuration of various information display options View Help X Axis Li Analysis Window k X Axis This option allows for displaying a spectrum in the Acquisition Window and or a spectrum in the Analysis Window in different x axis options the spectrum can be displayed in Pixel Number in Wavelength nm
236. utan unknown sample e g cyclohexane as supplied or any other sample into the internal sample cell or External Sampling Module From RamanSoft main menu set acquisition parameters such as CCD integration time this can be left as 1 sec From System gt Automation gt Setup check Background Removal Uncheck other options In Acquisition gt Setup set the number of frames to repeat this can be left as 1 Type in file Path as C LSI KRamanData TounlLiblLibData Sample Name as Unknown Sample File Prefix as UnknSample e Under Spectrum Acquisition and Search type in Chemical Name as Unknown Sample Spectrum Acquisition nd Search Acquire New Spectrum C Pass Existing Spectrum From Raman oft Open Existing SPC File Chemical Mame Unknown Sample Save Spectrum As File Name manD ataT ourSLib UnknSample s Browse Save Spectrum Note The laser may turn off automatically if the system has been idle for more than 30 minutes Make sure that the laser is on by checking System Laser Setting Laser On before pressing Start Search e Press Start Search to start spectrum acquisition followed by spectrum searching in one step Stan Search DRS RS1 3 UM 2006 06 26 Chapter 4 A Quick Tour 61 Viewing Search Results e On the SpectrumSearch interface the top right section lists the matched library items in a decreasing goodness of match order The middle right section displays the spect
237. ve Thermo Electron Corporation s GRAMS AI with PLSplus IQ add on to create calibration files the RamanSoft SpectrumPredict interface allows for using these calibration files to perform spectrum prediction online or offline Please refer to PLSplus IQ User Guide for a thorough introduction to Spectroscopic Qualitative Analysis and Spectroscopic Quantitative Analysis This manual assumes a working knowledge of the Chemometrics methods introduced in the PLSplus IQ User Guide Launching the SpectrumPredict Application The SpectrumPredict module is launched through Tools SpectrumPredict from RamanSoft main menu File Edit System Acquisition Analysis Tools View Help SpectrumSearch SpectrumPredict Real Time Monitoring The module can alternatively be launched by clicking on the SpectrumPredict icon on the System Toolbar Lj a Peak hh SpectrumPredict The SpectrumPredict Interface The main interface for the SpectrumPredict module appears as follows DRS RS1 4 UM 2008 09 23 Chapter 7 The SpectrumPredict Module 161 mw SpectrumPredict B Bl x File Configuration Spectrum amp cquiring Loading Prediction Results Acquire New Spectrum Pass Existing Spectrum AR amanD ata T oursPredict 5 ample SP Browse C Open Saved SPC File Browse IQ Predict Select Cal File poer cL c Browse Experiments pa Oe aes iy Prediction Message p eg Spectrum
238. with efficiency calibration turned On 0 1600 1300 2000 200 400 600 300 100 o 1200 140 Raman Shift cm 1 Note that the efficiency calibrated spectrum appears noisier towards the higher wavenumber end of the spectrum as well as in the beginning of the spectrum but to a less degree This is due to the fact that the system efficiency is bell shaped see section Calibration gt Intensity Calibration which means that calibrated spectrum is applied with increasingly larger multiplication factors towards the two ends and thus the constant noise level in the raw spectrum is magnified towards the two ends Continuous Acquire Stop Acquire When the user clicks on Continuous Acquire submenu the system starts to acquire the spectrum continuously using the same CCD integration time for each acquisition To stop continuous acquisition click on the Stop Acquire submenu or press the ston button on the Acquisition Window Toolbar Note that in the continuous acquire mode the spectra are not saved These DRS RS1 3 UM 2006 06 26 Chapter 5 RamanSoft Basic Functionalities 105 spectra are generally used to obtain preliminary data while adjusting intensity or probe working distance Note The acquisitions obtained through Continuous Acquire are single acquisitions they are not multiple frames used for averaging see Acquisition Setup Dark Current When the user clicks on the Dark Current submenu the system closes
239. wn Sample 0 9986339 Toluene TourLib ib CALSI RamanD ata T ot wert Save Spectrum As File Name Jata Manual Lib UnknSample spe Browse Save Spectrum Spectrum Search m Spectrum Search Configuration Search Type Full Spectrum Search Algorithm Correlation C Peak Search C Text Search _ Number of Hits 110 v HOI Type TypeRaw Type Scaled Library Hit Spectrum Selection HitSpectrum 1 Hit Quality 0 032 Chemical N ame Caffeine 7 The search results are saved in a text file with the same filename as the spectrum SPC file e g UnknSample txt Passing an Existing Spectrum from RamanSoft This is for searching a spectrum that has previously been acquired and saved in RamanSoft files with raw or pro extensions or a spectrum that was acquired and displayed in the Analysis Window 1 If a spectrum has not been displayed on the Analysis Window yet go to File Open to open an existing spectrum and display it the Analysis Window 2 Check the Pass Spectrum from RamanSoft radio button spectrum Acquisition And Search Acquire Mew Spectrum Pass Existing Spectrum From RamanSoft Open Existing SPC File Chemical Mame cave Spectrum As File Mame Data Manuali Lib Unkn5ample2 sp Browse 3 Inthe Save Spectrum As File Name field enter the file name e g UnknSample2 spc and path where you want
240. y DRS RS1 3 UM 2006 06 26 14 Chapter 2 System Setup Note Make sure that the screw mechanisms for both the Laser Fiber and Signal Fiber are finger tight for proper focus 3 Place the Vector Raman Probe into the desired probe hole on the External Sampling Module Make sure to tighten the screw in the screw hole of the External Sampling Module so that the Vector Raman Probe is in leveled position instead of being tilted due to the weight of the probe head 4 Connect the Dimension P2 Raman USB 2 0 port at the back panel of the unit to your computer with the USB 2 0 cable Fan vent Fuse Compartment Power Switch USB 2 0 port Power Cord inlet 5 Plugin the power cord of the Dimension P2 Raman and of the computer respectively 6 Insert the Laser Power Key into the Laser Power keyhole on Dimension P2 Raman Leave it in OFF position Setting up the Dimension M Raman Microscope System 1 Mounting the Raman Microscope Adaptor a Place the Raman Microscope Adaptor on the microscope The Video Mount Receptacle of the adaptor should match the mounting receptacle on the microscope Set Screw Video Mount Receptacle Chapter 2 System Setup 15 b Tighten the adaptor in place with a 5 64 Allen wrench or hex driver by inserting the wrench in the mounting groove Video Mount Mounting Groove Laser Port Signal Port Mounting the Infinity 1 CCD Camera or camera of your choice a Place the Video Mount on t
241. y Click on the Apply button 5 Click left mouse at the start of the spectrum The first point of the spectrum is automatically set as the first point of the background Move the cross line cursor to draw the background When done right click the mouse If the user right clicked the mouse before the background was fully drawn till the end of the spectrum the rest of the background will take the same Y axis values as that of the last background point ial xi Fie Edit System Acquisition Analysis Tools View Help xj 5 zi Es cl e 9 xl Ri 3h E a E El IN E El E 9 Smoothing Normalization LSI RamanSoft Background Removal Peak ID Peak Area Processed Data Raw Data outside0131144426 1 raw m Background Removal Algorithms C Automatic C Semi Automatic Methodi Method Z Manual Clear for Each Acq Clear Bkard m Display After Background Removal C Do Not Apply Background Removed Spectrum Only Intensity Close C Original amp Background Removed Spectra T After Apply Original Spectrum and Background Only 7 Original Background and Background Apply Removed Spectra 200 400 600 800 1000 12 Raman Shi 201 401 501 801 01 1 601 1801 2001 1001 1201 14 4 gt Raman Shift cm 1 Ready Traci CES EET 6 The background removed and also efficiency corrected spectrum is displayed in the Analysis win
242. ysis If the user hasn t had a configuration file yet the Default rcf file can be used Default rcf contains default settings pre configured by the program Upon exiting RamanSoft the user can save the configurations used in the RamanSoft session into a new file File name Files of type RamanSot Configuration Files rct Cancel E CCD Operating Temperature Warning Window When RamanSoft is first started or when a new demand temperature is set a temperature progress status bar will appear to inform the user when the desired temperature is reached CCD Camera Operating Temperature Warning Window E X The CCD camera operating temperature has not reached the demand temperature Any data acquisition will not be accurate Please wait Current Temperature C EB 5 Demand Temperature C 75 Laser Power Stabilizing Window When the system is first started or when the laser is turned on a Laser Power Stabilizing Progress Window is brought up to warn the user to wait for about 15 seconds for the laser to stabilize Note that RamanSoft automatically turns the laser off when the system has been idle for more than 30 minutes The system automatically turns the laser on when an acquisition starts DRS RS1 4 UM 2008 09 23 Chapter 5 RamanSoft Basic Functionalities 73 Laser Power Stabilizing Progress Window x Laser power iz stabilizing Please wait System Test Prompting Window When the system is
243. zation Smoothing Algorithm Savitzky Golay Polynomial Order Fourth Points to the Left E Points to the Aight C Adjacent Averaging Number of Points 5 FFT Filter Cut Off Fregencu 0 5 Start cm 1 FOO End cr 1 500 e Click on gt in the Analysis Window Toolbar to clear the Analysis Window In the File View Window double click on the file name Cyclohexane raw in the Raw Data list to bring the spectrum to the Analysis Window e Click Apply to apply the default Savitzky Golay smoothing algorithm to the spectrum The smoothed spectrum is now displayed in the Analysis Window e To save the smoothed spectrum click File Save As Analysis Window Save the smoothed spectrum as CyclohexaneS pro Note that this filename is added onto the Processed Data list in the File View Window Save in O Tou e c EJ File name CyclohexaneS pro Save as type Processed Spectrum Files pro Cancel E Normalization e Click on the Normalization tab to bring up the Normalization Settings page DRS RS1 3 UM 2006 06 26 46 Chapter 4 A Quick Tour Analysis Setup xj Background Removal Peak ID Peak rea Smoothing Normalization Normalization Settings C Normalize to Laser Power Laser Power Reading FEBR mi Normalize to M asimum Peak Intensity n Ful Range C Custom Range Start 500 End 1500 Llase After Apply Normalize

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