1、DIFFRAC.SUITETutorialDIFFRAC.EVALUATION PACKAGE DIFFRAC.EVAOriginal InstructionsInnovation with IntegrityXRDThe reproduction, transmission or use of this document or its contents is not permitted without express writtenauthority. Offenders will be liable for damages.We have checked the contents of t

2、his manual for agreement with the hardware and software described. Since deviations cannot be precluded entirely, we cannot guarantee full agreement. However, the data in this manual are reviewed regularly and any necessary corrections are included in subsequent editions. Suggestions for improvement

3、 are welcome.All configurations and specifications are subject to change without notice. Order no. DOC-M88-EXX201 V2. Updated: Sep 8, 2011.© 2010 - 2011 Bruker AXS GmbH, Karlsruhe, Germany.All trademarks and registered trademarks are the sole property of their respective owners. Printed in the

4、Federal Republic of Germany.Bruker AXS GmbHÖstliche Rheinbrückenstr. 4976187 Karlsruhe, GermanyTel. Fax5 09 97-05 09 97-56 54infobruker-axs.deEVATutorialDIFFRAC.EVA TutorialTable of ContentsEVA Tutorial1PerforStep 1:Step 2:Step 3:Step 4:Step 5:Step 6:Perfora Search/Match Operation1Creating

5、 a New EVA Document and Importing Bchips.RAW2Setting the Search Parameters3Matching Procedure5Preparing the Residual Scan6Perfora Subsequent Search on the Residual Scan7Matching Procedure8an Automatic Search/Match Operation10Case #1: m1.RAW11Step 1:Step 2:Step 3:Creating a New EVA Document and Impor

6、ting m1.RAW11Setting the Search Parameters12Automatic Matching Procedure15Case #2: CPD-2.RAW18Step 1:Step 2:Step 3:Creating a New EVA Document and Importing CPD-2.RAW18Setting the Search Parameters19Automatic Matching Procedure22Case #3: Mineral mixture23Step 1:Step 2:Step 3:Step 4:Creating a New EV

7、A Document and Importing Mineral_mixture.brml23Setting the Search Parameters25Automatic Matching Procedure28Saving29Creating and Using Filter Lists30Step 1:Step 2:Step 3:Creating a New EVA Document and Importing BX100.RAW31Creating a Filter List32Using a Filter List39Creating a User Database42Creati

8、ng a User Database42Managing the User Patterns44Using a User Database46Perfora Peak Search49Creating a New EVA Document and Importing Csand.RAW50Setting the Peak Search Parameters51Appending the Peaks52Saving53Step 1:Step 2:Step 3:Step 4:Computing KD2 Strip. 54Step 1:Creating a New EVA Document and

9、Importing Quartz.RAW55Step 2:Computing the KD2 Strip. 56Step 3:Saving57Smoothing Scans58Step 1:Step 2:Step 3:Creating a New EVA Document and Importing Quartz.RAW59Smoothing the Scan60Saving63Removing Aberrant Points64Step 1:Step 2:Step 3:Creating a New EVA Document and Importing Spikes.RAW65Removing

10、 Aberrant Points66Saving67DOC-M88-EXX201 V2 09.2011iTutorialEVAComputing Areas68Step 1:Step 2:Step 3:Creating a New EVA Document and Importing ET20.RAW69Selecting and Computing an Area70Saving72Adding Scans73Step 1:Creating a New EVA Document and Importing ET20.RAW, ET50.RAW andET80.RAW74Step 2:Step

11、 3:Adding the Scans75Saving76Subtracting Scans77Step 1:Step 2:Step 3:Creating a New EVA Document and Importing ET20.RAW and ET50.RAW78Subtracting the Scans79Saving80Merging Scans81Step 1:Creating a New EVA Document and Importing Corundum-1.RAW, Corundum-2.RAWand Corundum-3.RAW82Step 2:Step 3:Merging

12、 the Scans83Saving84Normalizing Scans85Step 1:Step 2:Step 3:Creating a New EVA Document and Importing Znox1.RAW and Znox2.RAW86Normalizing the Scans87Saving88Computing the Crystalli. 89Step 1:Step 2:Step 3:Step 4:Creating a New EVA Document and Importing m2.RAW90Computing the Crystalli. 91Checking t

13、he Results92Saving93Simulating a Slit Mode94Step 1:Step 2:Step 3:Step 4:PerforCreating a New EVA Document and Importing LaB6.BRML95Perforthe Search/Match Operation96Simulating a Slit Mode97Saving98the Semi-Qutative Phase-Analysis and Comparing with a Chemical Analysis. 99Step 1:Step 2:Step 3:Step 4:

14、Creating a New EVA Document and Importing BX100.RAW100Perfor Perforthe Search/Match Operation101the Semi-Qutative Phase Analysis104Saving106Using the d Multiplied By Tool107Step 1:Step 2:Step 3:Step 4:Creating a New EVA Document and Importing Csand.RAW108Perforthe Search/Match Operation109Using the

15、d Multiplied By Tool111Saving112Using the Tune Cell Tool113Step 1:Step 2:Step 3:Step 4:Creating a New EVA Document and Importing Francolite.RAW114Perfor Perforthe Search/Match Operation115the Tune Cell Operation116Saving117Displaying a Pattern with Another Wavelength118Step 1:Step 2:Step 3:Step 4:Cr

16、eating a New EVA Document and Importing Francolite.RAW119Perforthe Search/Match Operation120Changing the Wavelength121Saving122Working with the Waterfall View123Step 1:Step 2:Step 3:Creating a New EVA Document and Importing Ep333f.RAW124Creating and Working with the Waterfall View125Saving127Working

17、 with the 2D View128Step 1:Step 2:Creating a New EVA Document and Importing Ep333f.RAW129Creating and working with the 2D view130iiDOC-M88-EXX201 V2 09.2011EVATutorialStep 3:Saving132Sorting a Multi-range Scan by Temperature in a 2D View133Step 1:Step 2:Creating a New EVA Document and Importing Guil

18、4.RAW134Creating the 2D View with Levels135Step 3: Sorting the Scans on the Y-Axis by Temperature136Step 4:Saving137Working with the PIP and VIP Views138Step 1:Step 2:Step 3:Creating a New EVA Document and Importing m1.RAW139Creating and working with the PIP and VIP views140Saving143Creating a Label

19、 from a Peak144Using Printing Options147Vertical Table147Repeat Columns149DOC-M88-EXX201 V2 09.2011iiiTutorialEVA(intentionally left blank)ivDOC-M88-EXX201 V2 09.2011EVATutorialEVA TutorialPerfora Search/Match OperationA reference database is required to perform a Search/Match operation.This tutoria

20、l was prepared using PDF 4+ 2009 as a reference database. You may have another reference database. If you have no database, you cannot perform this part of the tutorial concerning the Search/Match.The following seven-step procedure describes the basic procedure for running EVA Search/Match, using th

21、e default parameters.The scan used is held as a tutorial file, BChips.RAW, found in the Tutorial directory.These are boiling chips co State University.from the stockroom of the Department of Chemistry, North DakotaThe boiling chips are crushed Dolomite/calcite marble. Quartz from the precursor limes

22、tone is a third, routinely identified phase. In the metamorphic rock, weak peaks from one or more layer Silicates are detected. They may be too weak to identify by computer routines, but important low angle d-spacings, familiar to clay mineralogists, suggest a Chlorite (e.g. Clinochlore) phase.Steps

23、1.2.3.Creating a new EVA document and importing BChips.RAW.Setting of the search parameters and perforMatching procedure:the initial search.Identification of Dolomite (pattern 00-036-0426), Calcite (01-89-1304) and Quartz (01-075-8322)Preparing the residual scan.4.5.6.Perfora subsequent search on th

24、e residual scan.Matching procedureIdentification of Clinochlore (01-083-1365) Saving the EVA document containing the scan.7.DOC-M88-EXX201 V2 09.20111NOTETutorialEVAStep 1: Creating a New EVA Document and Importing Bchips.RAW1.Click New on the Filedocument is empty.or use the dedicated button in the

25、 toolbar. The EVANew button2.Click the Import Scan File datad or the Import Scan File button. TheImport a Scan File dialog box will be displayed.3.4.Search the Tutorial directory and select the Bchips.RAW file.Import Scan File buttonClick Open. The scan document.Bchips willbe displayedin thegraphica

26、l viewoftheEVAFig. 1: Importing the Bchips.Raw fileFig. 2: Bchips.RAW file imported in the graphical view2DOC-M88-EXX201 V2 09.2011EVATutorialStep 2: Setting the Search Parameters1.2.Make certain the scan is selected; if not, select it either in the Data tree or in the graphical view.Click Search /

27、Match (scan) in the Data or Right-click the scan, click Tool on the context related sub.d paneland then Search / Match (scan) on theThe Search / Match (scan) dialog box will be displayed.Fig. 3: Search/match dialog box3.Keep the default parameters: In the Candidate List tab:xxxxo Group duplicates Cr

28、iterion = 2 (Neutral) Whole Range selectedo AutoDOC-M88-EXX201 V2 09.20113TutorialEVAIn the Chemical Filter tab:No chemical filter, except D (deuterium) is Discarded (red)In the Database Filter tab:xxxþ all Subfiles are selectedþ all Quality Marks are selectedþ all Status are selected

29、 except A (alternative) that is cleared4.Click the Match button. The candidates are listed in the Candidate List tab.4DOC-M88-EXX201 V2 09.2011EVATutorialStep 3: Matching ProcedureFrom the patterns listed in the dialog box, the user chooses the best candidates unknown, by comparing the stick pattern

30、s with the peaks of the current scan.toidentifytheFig. 4: Candidate List with the first pattern selected1.In the Candidate List tab, the first pattern in the list is selected: it is Dolomite. The corresponding ghost stick pattern (sticks and dotted lines) is displayed in the graphical view.Compare t

31、he stick pattern with the current scan. The first pattern 00-036-0426 matches a part of the peaks of the scan.Mark this pattern by selecting the corresponding check box (or by clicking the Check button below the table). The pattern is associated to a color and the image of its stick patterns remains

32、 when it is no longer selected (highlighted) in the Candidate List.Go down in the list using the arrow buttons below the table. Compare the stick patterns to the scan peaks. The Calcite and Quartz patterns (01-089-1304 and 01- 075-8322) appear to match the scan. Select the corresponding check boxes:

33、 the images of their stick patterns remain when they are no longer selected.Leave the non-matching stick patterns unchecked.2.Check button3.4.5.DOC-M88-EXX201 V2 09.20115TutorialEVAFig. 5: Bchips scan displayed in the graphical view with the three patterns 00-036-0426, 01-89-1304 and 01-075-8322Resu

34、ltsThe three main phases are found with the initial EVA Search/Match run. A residual scan must be prepared to identify the last phase.Step 4: Preparing the Residual ScanThe “explained areas” (peaks which were found by the search/match) given by the identified phases must be removed.1.2.In the Select

35、ed Candidates tab of the Search/Match (scan) dialog box, click Residu.Click the first selected pattern in the Selection list: the areas to be removed are displayed as ghosts in the graphical view. Adjust the width of the zone to exclude around the pattern sticks with the slider if necessary.Click th

36、e Apply button.Proceed the same way for the other selected patterns. The removed zones are displayed using the ghost color.3.4.Fig. 6: Scan with the removed zones in red (ghost color)6DOC-M88-EXX201 V2 09.2011EVATutorialStep 5: Perfora Subsequent Search on the Residual Scan1.In the graphical view, z

37、oom in on the first half of the diagram (5° to about 36° 2). Working on relatively low angles for the identification of clay materials is highly recommended.Keep the default parameters:2.xxxxxxxxo Group duplicates Criterion = 2 (Neutral) Whole Range selectedo AutoNo chemical filter, except

38、 D (deuterium) is Discarded (red)þ all Subfiles are selectedþ all Quality Marks are selectedþ all Status are selected except A (alternative) that is cleared3.In the Candidate List tab, click the Match button. The candidates will be listed.DOC-M88-EXX201 V2 09.20117TutorialEVAStep 6: M

39、atching Procedure1.Working only on relatively low angles for the identification of clay materials is highly recommended. Thus, zoom in on the first half of the diagram (5° to about 36° 2T)In the Candidate List tab, the first pattern in the list is selected: it is Gadolinium Zirconium Selen

40、ium (pattern PDF 04-003-8951). The corresponding ghost stick pattern is displayed in the graphical view.Compare the stick patterns to the current scan peaks. Identify the Clinochlore (pattern PDF 01-083-1365) which ranks 5. It ranks 2 selecting the Mineral database only.Mark this pattern by selectin

41、g the corresponding check box (by clicking the Check button below the table). The pattern is associated to a color. The image of its stick patterns remains when it is no longer selected in the Candidate List.Leave the non-matched stick patterns unchecked.2.Check button3.4.5.Fig. 7: Zoom on the first

42、 half of the diagram with the Clinochlore phase identified8DOC-M88-EXX201 V2 09.2011EVATutorialStep 7: Saving.Click Save As on the File. The Save As dialog box will be displayed.Select the appropriate disc drive and directory.Type in the file name. (To overwrite an .EVA file, use the same nam

43、e). Click Save.Fig. 8: Bchips.EVA documentDOC-M88-EXX201 V2 09.20119EVATutorialPerforan Automatic Search/Match OperationA reference database is required to perform a Search/Match operation.This tutorial was prepared using PDF 4+ 2009 as a reference database. You may have another reference database.

44、If you have no database, you cannot perform this part of the tutorial concerning the Search/Match.The following 4-step procedure describes the basic procedure for running EVA Search/Match using the automatic mode.An Automatic Search is likely tiver accurate results if the three following conditions

45、are fulfilled:xxlow overlap between phasesevery phase in the unknown shall have relative intensities matching the ones of its reference pattern in the databaseno phase showing a significant line broadeningxOn the contrary, the interactive Search/Match is quite insensitive to line overlaps, to relati

46、ve intensity mismatches, whereas line broadening is not a major issue, which makes the identification of phases possible in complex scans, even with relatively strong preferred orientations.One has to be very careful using the automatic search. It is great when the three conditions are fulfilled, bu

47、t this can hardly be guessed before trying. In praxis, one will often have to keep on searching with the interactive Search/Match after a trial with the Automatic Search.The scans used a the Tutorial directory.eld as tutorial files, m1.RAW, CPD-2.RAW and Mineral_Mixture.BRML found inSteps1.2.3.Creat

48、ing a new EVA document and importing the scanSetting of the search parameters and perforAutomatic matching procedure: Identification of the compoundsthe initial searchChecking with a “normal” matching procedure (for the m1 scan)Saving the EVA document containing the scan.4.D10OC-M88-EXX201 V2 09.201

49、1NOTEEVATutorialCase #1: m1.RAWM1 is a mixture of Calcite, Aragonite and Brucite.Step 1: Creating a New EVA Document and Importing m1.RAW1.Click New on the Filedocument is empty.or use the dedicated button in thetoolbar. The EVANew button2.Click the Import Scan File datad or the Import Scan File but

50、ton. TheImport a Scan File dialog box will be displayed.3.4.Search the Tutorial directory and select the m1.RAW file.Import Scan File buttonClick Open. The document.scanm1willbedisplayedinthegraphicalviewoftheEVAFig. 9: Importing the m1.RAW fileDOC-M88-EXX201 V2 09.201111TutorialEVAFig. 10: m1.RAW f

51、ile imported in the graphical viewStep 2: Setting the Search Parameters1.2.Make certain the scan is selected; if not, select it either in the Data tree or in the graphical view.Click Search / Match (scan) in the Data or Right-click the scan, click Tool on the context related sub.d paneland then Sear

52、ch / Match (scan) on theThe Search / Match (scan) dialog box will be displayed.Fig. 11: Search/match dialog box3.4.Select the Auto check box.Set the parameters to use for the Search/Match: In the Candidate List tab:xxxo Group duplicates Criterion = 2 (Neutral)Whole Range selected12DOC-M88-EXX201 V2

53、09.2011EVATutorialIn the Chemical Filter tab:No chemical filter, except D (deuterium) is Discarded (red)DOC-M88-EXX201 V2 09.201113TutorialEVAIn the Database Filter tab:xxxþ all Subfiles are selectedþ all Quality Marks are selectedþ all Status are selected except A (alternative) that is cleared5.Click the Match button. The candidates are listed in the Candidate List tab.14DOC-M88-EXX201 V2 09.2011EVATutorialStep 3:Automatic Matching ProcedureFig. 12: Candidate List with the identified patterns selectedThe results of the Automatic Search/Match are displaye