source: Tutorials/CWInstDemo/FindProfParamCW.htm @ 3553

Last change on this file since 3553 was 3553, checked in by toby, 3 years ago

finish web tutorials for now

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709
710<div class=WordSection1>
711
712<h1><span style='mso-bidi-font-family:"Times New Roman"'>Determining Profile
713Parameters from a Standard<o:p></o:p></span></h1>
714
715<P><B>A video version of this tutorial is available at
716<A href="https://anl.box.com/v/FindProfParamCW" target="_blank">
717https://anl.box.com/v/FindProfParamCW</A></B></P>
718
719<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
720
721<p class=MsoNormal><span style='font-size:14.0pt'>The goal of this exercise is
722to determine approximate instrument profile parameters by a quick peak fit to a
723sample with a lab diffractometer. Ideally, one should use a material or mixture
724of materials that has peaks over the entire range where you collect data and
725use a material(s) that have negligible sample broadening (from crystallite size
726or <span class=SpellE>microstrain</span>). The NIST LaB<sub>6</sub> standards
727(SRM 660, 660a and 660b) are good choices for this, as it has very little
728sample broadening and a relatively small number of peaks over a wide angular
729range, although it would be good to have peaks starting somewhat lower in
7302theta. <o:p></o:p></span></p>
731
732<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
733
734<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
735style='font-size:14.0pt'>Note</span></b><span style='font-size:14.0pt'> that it
736is highly recommended to collect reference data to a much higher 2theta angle
737than here. What is done here serves as an example, and is sufficient only if
738one will never collect and use data above 70 degrees (unlikely!). <o:p></o:p></span></p>
739
740<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
741
742<p class=MsoNormal><span style='font-size:14.0pt'>To get started, create a new
743project in GSAS-II, either by starting the program fresh or using <b
744style='mso-bidi-font-weight:normal'>File/New Project</b>. <o:p></o:p></span></p>
745
746<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
747
748<p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step
7491: Read in the Diffraction Data</span></span><span style='font-size:14.0pt'><o:p></o:p></span></p>
750
751<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
752
753<p class=MsoNormal style='mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 3.5in 280.0pt 308.0pt 336.0pt;
754mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use
755<b style='mso-bidi-font-weight:normal'>Import/Powder Data/from <span
756class=SpellE>Brucker</span> RAW file</b> to read </span><span style='font-size:
75714.0pt;font-family:Courier'>file </span><span style='font-size:14.0pt;
758font-family:Courier;mso-bidi-font-family:"Menlo Regular";color:black;
759mso-fareast-language:EN-US'>LaB6_Jan2018.raw</span><span style='font-size:14.0pt;
760font-family:"Menlo Regular";color:black;mso-fareast-language:EN-US'> </span><span
761style='font-size:14.0pt'>from the Tutorials <span class=SpellE>CWInstDemo</span>/data
762directory (download from <a
763href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
764After selecting this file, answer yes to ÒIs this the file you want?Ó<o:p></o:p></span></p>
765
766<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
767
768<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
7692: Select Default Instrument Parameters<o:p></o:p></span></h3>
770
771<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
772
773<p class=MsoNormal><span style='font-size:14.0pt'>The next dialog to appear is
774titled, ÒChoose inst. <span class=SpellE>Param</span> file for LaB6_Jan2018.raw
775Scan 1 (or Cancel for default)Ó since we do not have a set of parameters to
776read, we must use a default set. <b style='mso-bidi-font-weight:normal'>Press
777Cancel</b>.<o:p></o:p></span></p>
778
779<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
780
781<p class=MsoNormal><span style='font-size:14.0pt'>This raises the default <span
782class=SpellE>inst</span> <span class=SpellE>parms</span> dialog, as below<o:p></o:p></span></p>
783
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811
812<p class=MsoNormal><span style='font-size:14.0pt'>Here, <b style='mso-bidi-font-weight:
813normal'>choose the first option</b> for <span class=SpellE>CuKa</span> lab data
814(which is for a standard instrument with Kalpha1 and Kalpha2 radiation) and <b
815style='mso-bidi-font-weight:normal'>press OK</b>. A plot of the data will
816appear as below.<o:p></o:p></span></p>
817
818<p class=MsoNormal><span style='font-size:14.0pt'><span
819style="mso-spacerun:yes">&nbsp;</span></span><span style='font-size:14.0pt;
820mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2"
821 o:spid="_x0000_i1026" type="#_x0000_t75" style='width:310pt;height:229pt;
822 visibility:visible'>
823 <v:imagedata src="FindProfParamCW_files/image003.png" o:title=""/>
824</v:shape><![endif]--><![if !vml]><img border=0 width=312 height=231
825src="FindProfParamCW_files/image004.png" v:shapes="Picture_x0020_2"><![endif]></span><span
826style='font-size:14.0pt'><o:p></o:p></span></p>
827
828<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
829
830<p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step
8313: Change Data Range</span></span><span style='font-size:14.0pt'>. <o:p></o:p></span></p>
832
833<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
834
835<p class=MsoNormal><span style='font-size:14.0pt'>Note that the data begins at
83610 degrees, but the first peak is above 21 degrees, we can simplify the
837background fitting by changing the data limits. <b style='mso-bidi-font-weight:
838normal'>Click on the Limits</b> data tree item, and either change the <span
839class=SpellE>Tmin</span> value from 10 to 20 or in the plot <b
840style='mso-bidi-font-weight:normal'>ÒdragÓ the green line to the right</b> to
841approximately 20 degrees. <o:p></o:p></span></p>
842
843<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
844mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3" o:spid="_x0000_i1027"
845 type="#_x0000_t75" style='width:310pt;height:222pt;visibility:visible'>
846 <v:imagedata src="FindProfParamCW_files/image005.png" o:title=""/>
847</v:shape><![endif]--><![if !vml]><img border=0 width=312 height=224
848src="FindProfParamCW_files/image006.png" v:shapes="Picture_x0020_3"><![endif]></span><span
849style='font-size:14.0pt'><o:p></o:p></span></p>
850
851<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
852
853<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
8544: Add Peaks to Fit<o:p></o:p></span></h3>
855
856<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
857
858<p class=MsoNormal><span style='font-size:14.0pt'>To define peaks, <b
859style='mso-bidi-font-weight:normal'>click on the ÒPeak List</b>Ó data tree
860item. Note that as below, the peak list is initially empty. <o:p></o:p></span></p>
861
862<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
863mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4" o:spid="_x0000_i1028"
864 type="#_x0000_t75" style='width:370pt;height:238pt;visibility:visible'>
865 <v:imagedata src="FindProfParamCW_files/image007.png" o:title=""/>
866</v:shape><![endif]--><![if !vml]><img border=0 width=372 height=240
867src="FindProfParamCW_files/image008.png" v:shapes="Picture_x0020_4"><![endif]></span><span
868style='font-size:14.0pt'><o:p></o:p></span></p>
869
870<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
871
872<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
873style='font-size:14.0pt'>Move</span></b><span style='font-size:14.0pt'> the
874mouse to any of the data points close to the <b style='mso-bidi-font-weight:
875normal'>top of the first peak and click </b>the left mouse button. A line will
876be drawn through the peak and the position will be added to the peak table and
877a line marking this is added to the plot, as below. <o:p></o:p></span></p>
878
879<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
880mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5" o:spid="_x0000_i1029"
881 type="#_x0000_t75" style='width:319pt;height:267pt;visibility:visible'>
882 <v:imagedata src="FindProfParamCW_files/image009.png" o:title=""/>
883</v:shape><![endif]--><![if !vml]><img border=0 width=321 height=269
884src="FindProfParamCW_files/image010.png" v:shapes="Picture_x0020_5"><![endif]></span><span
885style='font-size:14.0pt'><o:p></o:p></span></p>
886
887<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
888
889<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
890style='font-size:14.0pt'>Repeat this for all 8 peaks</span></b><span
891style='font-size:14.0pt'> in the pattern. Note that if a peak is entered in the
892wrong place <span class=GramE>it can be moved by ÒdraggingÓ it with the mouse</span>,
893or use a right-click to delete it. Be careful to make sure two peaks are not
894entered in the same place by accident<span class=GramE>,.</span><o:p></o:p></span></p>
895
896<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
897mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6" o:spid="_x0000_i1030"
898 type="#_x0000_t75" style='width:333pt;height:251pt;visibility:visible'>
899 <v:imagedata src="FindProfParamCW_files/image011.png" o:title=""/>
900</v:shape><![endif]--><![if !vml]><img border=0 width=335 height=253
901src="FindProfParamCW_files/image012.png" v:shapes="Picture_x0020_6"><![endif]><o:p></o:p></span></p>
902
903<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
904mso-no-proof:yes'>The peak table appears as:</span><span style='font-size:14.0pt'><o:p></o:p></span></p>
905
906<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
907mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7" o:spid="_x0000_i1031"
908 type="#_x0000_t75" style='width:523pt;height:218pt;visibility:visible'>
909 <v:imagedata src="FindProfParamCW_files/image013.png" o:title=""/>
910</v:shape><![endif]--><![if !vml]><img border=0 width=525 height=220
911src="FindProfParamCW_files/image014.png" v:shapes="Picture_x0020_7"><![endif]></span><span
912style='font-size:14.0pt'><o:p></o:p></span></p>
913
914<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
915
916<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
9175: Refine Peak Areas<o:p></o:p></span></h3>
918
919<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
920
921<p class=MsoNormal><span style='font-size:14.0pt'>By default, the peak
922intensities <span class=GramE>are flagged as to be varied</span>, but not any of
923the other parameters. It is wise to refine them all, but we want to make sure
924the parameters have a chance to converge one step at a time and we should start
925with only the intensities.<span style="mso-spacerun:yes">&nbsp; </span>Use the <b
926style='mso-bidi-font-weight:normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b>
927menu item to perform a peak refinement. You will be asked for a name to save
928the project (enter a name such as <span class=SpellE>peakfit.gpx</span> and
929press Save). The peaks are then fit, here optimizing only the intensity values.
930The console window shows the details of the refinement:<o:p></o:p></span></p>
931
932<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
933
934<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
935mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8" o:spid="_x0000_i1032"
936 type="#_x0000_t75" style='width:475pt;height:178pt;visibility:visible'>
937 <v:imagedata src="FindProfParamCW_files/image015.png" o:title=""/>
938</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=180
939src="FindProfParamCW_files/image016.png" v:shapes="Picture_x0020_8"><![endif]></span><span
940style='font-size:14.0pt'><o:p></o:p></span></p>
941
942<p class=MsoNormal><span style='font-size:14.0pt'>The warning at the end is because
943the default peak parameters describe a peak shape that is significantly sharper
944than what is actually present for these data; the step size is actually fine.
945This warning will later go away, but if it did not this would indicate that it
946would be better to recollect the data with a step size decreased by a factor of
9473-4. <o:p></o:p></span></p>
948
949<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
950
951<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
9526: Refine peak areas and heights<o:p></o:p></span></h3>
953
954<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
955
956<p class=MsoNormal><span style='font-size:14.0pt'>In the peak list window, <b
957style='mso-bidi-font-weight:normal'>double click in the refine heading for the
958peak position</b> <span class=GramE>flags,</span> this will bring up a dialog
959that allows all peak positions to be varied. <o:p></o:p></span></p>
960
961<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
962mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9" o:spid="_x0000_i1033"
963 type="#_x0000_t75" style='width:158pt;height:123pt;visibility:visible'>
964 <v:imagedata src="FindProfParamCW_files/image017.png" o:title=""/>
965</v:shape><![endif]--><![if !vml]><img border=0 width=160 height=125
966src="FindProfParamCW_files/image018.png" v:shapes="Picture_x0020_9"><![endif]></span><span
967style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
968
969<p class=MsoNormal><span style='font-size:14.0pt'>Select Òvary allÓ and press
970OK. Now all peak positions and areas will be refined.<o:p></o:p></span></p>
971
972<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
973mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1034"
974 type="#_x0000_t75" style='width:514pt;height:217pt;visibility:visible'>
975 <v:imagedata src="FindProfParamCW_files/image019.png" o:title=""/>
976</v:shape><![endif]--><![if !vml]><img border=0 width=516 height=219
977src="FindProfParamCW_files/image020.png" v:shapes="Picture_x0020_10"><![endif]></span><span
978style='font-size:14.0pt'><o:p></o:p></span></p>
979
980<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
981normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b> menu item to start
982peak refinement.<o:p></o:p></span></p>
983
984<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
985
986<p class=MsoNormal><span style='font-size:14.0pt'>The fit improves
987significantly, as below, but further improvements are needed. <o:p></o:p></span></p>
988
989<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
990mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11" o:spid="_x0000_i1035"
991 type="#_x0000_t75" style='width:258pt;height:187pt;visibility:visible'>
992 <v:imagedata src="FindProfParamCW_files/image021.png" o:title=""/>
993</v:shape><![endif]--><![if !vml]><img border=0 width=260 height=189
994src="FindProfParamCW_files/image022.png" v:shapes="Picture_x0020_11"><![endif]></span><span
995style='font-size:14.0pt'><o:p></o:p></span></p>
996
997<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
998
999<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
10007: Refine peak areas, heights and widths (optional)<o:p></o:p></span></h3>
1001
1002<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1003
1004<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1005style='font-size:14.0pt'>Double-Click</span></b><span style='font-size:14.0pt'>
1006on the refine headings for the <b style='mso-bidi-font-weight:normal'>sigma</b>
1007(Gaussian width) and <b style='mso-bidi-font-weight:normal'>gamma</b>
1008(Lorentzian width) parameters so that all parameters can be refined. Use the <b
1009style='mso-bidi-font-weight:normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b>
1010menu item to start peak refinement. The results in the console window are as
1011below.<span style="mso-spacerun:yes">&nbsp; </span>This is being done here just
1012to see how the individual peaks vary before we fit them with a parametric
1013equation. This step is not necessary, but provides a useful graphical reference
1014to look for any anomalous peaks that one might not want to use.<span
1015style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
1016
1017<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1018
1019<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1020 id="_x0000_i1036" type="#_x0000_t75" style='width:6in;height:2in'>
1021 <v:imagedata src="FindProfParamCW_files/image023.png" o:title=""/>
1022</v:shape><![endif]--><![if !vml]><img border=0 width=434 height=146
1023src="FindProfParamCW_files/image024.png" v:shapes="_x0000_i1036"><![endif]><o:p></o:p></span></p>
1024
1025<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1026
1027<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
10288: Add more Background terms<o:p></o:p></span></h3>
1029
1030<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1031
1032<p class=MsoNormal><span style='font-size:14.0pt'>Use the zoom feature
1033(magnifying glass) to draw a box around the low intensity data<o:p></o:p></span></p>
1034
1035<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1036
1037<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1038 id="_x0000_i1037" type="#_x0000_t75" style='width:441pt;height:180pt'>
1039 <v:imagedata src="FindProfParamCW_files/image025.png" o:title="fig"/>
1040</v:shape><![endif]--><![if !vml]><img border=0 width=443 height=182
1041src="FindProfParamCW_files/image026.png" v:shapes="_x0000_i1037"><![endif]><o:p></o:p></span></p>
1042
1043<p class=MsoNormal><span style='font-size:14.0pt'>Looking at the plot (see
1044below<span class=GramE>),</span> makes it clear that the background is not well
1045fit. Adding more background terms will fix this. <o:p></o:p></span></p>
1046
1047<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1048 id="_x0000_i1038" type="#_x0000_t75" style='width:431pt;height:324pt'>
1049 <v:imagedata src="FindProfParamCW_files/image027.png" o:title=""/>
1050</v:shape><![endif]--><![if !vml]><img border=0 width=433 height=326
1051src="FindProfParamCW_files/image028.png" v:shapes="_x0000_i1038"><![endif]><o:p></o:p></span></p>
1052
1053<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1054
1055<p class=MsoNormal><span style='font-size:14.0pt'>Select the <b
1056style='mso-bidi-font-weight:normal'>Background</b> tree item and change the <b
1057style='mso-bidi-font-weight:normal'>number of coefficients to 6</b>, as shown
1058below. <o:p></o:p></span></p>
1059
1060<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1061 id="_x0000_i1039" type="#_x0000_t75" style='width:553pt;height:231pt'>
1062 <v:imagedata src="FindProfParamCW_files/image029.png" o:title=""/>
1063</v:shape><![endif]--><![if !vml]><img border=0 width=555 height=233
1064src="FindProfParamCW_files/image030.png" v:shapes="_x0000_i1039"><![endif]><o:p></o:p></span></p>
1065
1066<p class=MsoNormal><span style='font-size:14.0pt'>Then return to the <b
1067style='mso-bidi-font-weight:normal'>Peak List</b> data tree item and use the <b
1068style='mso-bidi-font-weight:normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b>
1069menu item to perform a peak refinement. At this point it is instructive to
1070click on the <b style='mso-bidi-font-weight:normal'>Instrument Parameters</b>
1071data tree item to see a plot of peak widths:<o:p></o:p></span></p>
1072
1073<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1074 id="_x0000_i1040" type="#_x0000_t75" style='width:457pt;height:374pt'>
1075 <v:imagedata src="FindProfParamCW_files/image031.png" o:title=""/>
1076</v:shape><![endif]--><![if !vml]><img border=0 width=459 height=376
1077src="FindProfParamCW_files/image032.png" v:shapes="_x0000_i1040"><![endif]><o:p></o:p></span></p>
1078
1079<p class=MsoNormal><span style='font-size:14.0pt'>Note that the solid curves
1080here are plots of the profile coefficients from the default instrument
1081parameters (which are unimportant here), but the fits for the individual peaks
1082are shown (in units of Q/delta-Q <span class=SpellE>vs</span> Q), with
1083Lorentzian widths (gamma) in green, Gaussian widths (sigma) in red and their
1084convolution (total broadening) in blue. <o:p></o:p></span></p>
1085
1086<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1087
1088<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
10899: Refine Profile Parameters<o:p></o:p></span></h3>
1090
1091<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1092
1093<p class=MsoNormal><span style='font-size:14.0pt'>Now, select the profile terms
1094to be <b style='mso-bidi-font-weight:normal'>refine</b>d. Use <b
1095style='mso-bidi-font-weight:normal'>Gaussian U, V, &amp; W and Lorentzian X
1096&amp; Y</b> (note that Z, which provides constant broadening, independent of Q,
1097is provided as an option, but is rarely if ever needed.)<o:p></o:p></span></p>
1098
1099<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1100 id="_x0000_i1041" type="#_x0000_t75" style='width:505pt;height:263pt'>
1101 <v:imagedata src="FindProfParamCW_files/image033.png" o:title=""/>
1102</v:shape><![endif]--><![if !vml]><img border=0 width=507 height=265
1103src="FindProfParamCW_files/image034.png" v:shapes="_x0000_i1041"><![endif]><o:p></o:p></span></p>
1104
1105<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1106
1107<p class=MsoNormal><span style='font-size:14.0pt'>Note that these U, V &amp; W
1108values will be used to set the Gaussian peak widths for those peaks where sigma
1109is not being refined and likewise X, Y &amp; Z will be used to determine the
1110Lorentzian widths where gamma is not refined for that peak. If we had any peaks
1111that were not consistent with the width of the others, we might choose to
1112continue to refine their sigma &amp; gamma values so they would not affect U, <span
1113class=GramE>V,É,</span> but here we will refine U, V, W, X &amp; Y against all
1114peaks. Select the <b style='mso-bidi-font-weight:normal'>Peak List data</b>
1115tree item and <b style='mso-bidi-font-weight:normal'>remove refinement of sigma
1116&amp; gamma</b> for all peaks by double-clicking on the refine column headers
1117for each and select ÒN &#8211; vary noneÓ so that the table appears as below:<o:p></o:p></span></p>
1118
1119<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1120 id="_x0000_i1042" type="#_x0000_t75" style='width:533pt;height:207pt'>
1121 <v:imagedata src="FindProfParamCW_files/image035.png" o:title=""/>
1122</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=209
1123src="FindProfParamCW_files/image036.png" v:shapes="_x0000_i1042"><![endif]><o:p></o:p></span></p>
1124
1125<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1126
1127<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1128normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b> menu item to perform
1129a peak refinement optimizing U, V, W, <span class=GramE>X</span> &amp; Y:<o:p></o:p></span></p>
1130
1131<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1132
1133<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1134 id="_x0000_i1043" type="#_x0000_t75" style='width:510pt;height:198pt'>
1135 <v:imagedata src="FindProfParamCW_files/image037.png" o:title=""/>
1136</v:shape><![endif]--><![if !vml]><img border=0 width=512 height=200
1137src="FindProfParamCW_files/image038.png" v:shapes="_x0000_i1043"><![endif]><o:p></o:p></span></p>
1138
1139<p class=MsoNormal><span style='font-size:14.0pt'>Note that the sigma and gamma
1140values are now computed from U, V, &amp; W and X &amp; Y, respectively. The
1141difference curve shows very small deviations.<o:p></o:p></span></p>
1142
1143<p class=MsoNormal><span style='font-size:14.0pt'><span
1144style="mso-spacerun:yes">&nbsp;</span><!--[if gte vml 1]><v:shape id="_x0000_i1044"
1145 type="#_x0000_t75" style='width:460pt;height:323pt'>
1146 <v:imagedata src="FindProfParamCW_files/image039.png" o:title=""/>
1147</v:shape><![endif]--><![if !vml]><img border=0 width=462 height=325
1148src="FindProfParamCW_files/image040.png" v:shapes="_x0000_i1044"><![endif]><o:p></o:p></span></p>
1149
1150<p class=MsoNormal><span style='font-size:14.0pt'>Note that the background is
1151also quite well fit now. <o:p></o:p></span></p>
1152
1153<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
115410: Save the Profile Parameters<o:p></o:p></span></h3>
1155
1156<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1157
1158<p class=MsoNormal><span style='font-size:14.0pt'>So that we can use these
1159profile terms as the starting point for a future refinement, <b
1160style='mso-bidi-font-weight:normal'>save the profile terms</b> to a file by
1161clicking on the <b style='mso-bidi-font-weight:normal'>Instrumental Parameters</b>
1162data tree item and use the <b style='mso-bidi-font-weight:normal'>Operations/Save
1163Profile</b> menu command. Give the file a name that will be helpful for future
1164use (&lt;<span class=SpellE><i style='mso-bidi-font-style:normal'>MyInstrument</i></span><i
1165style='mso-bidi-font-style:normal'>&gt;</i>20-70deg.instparm might be good) and
1166put this file in the directory(s) where you will keep your data files. <o:p></o:p></span></p>
1167
1168<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1169
1170<p class=MsoNormal><span style='font-size:14.0pt'>Clicking on the Instrument
1171Parameters data tree item will show the peak widths from U, V, W, X &amp; Y,
1172and also the individual peak widths generated from those values (not very
1173useful). For a more useful plot we refining the individual peak widths
1174independently again, as shown in the next section. <o:p></o:p></span></p>
1175
1176<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
117711: Plot Profile Parameters with Individual Peak Widths (optional)<o:p></o:p></span></h3>
1178
1179<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1180
1181<p class=MsoNormal><span style='font-size:14.0pt'>First we <b style='mso-bidi-font-weight:
1182normal'>stop refining U, V, W, <span class=GramE>X</span> &amp; Y</b> by
1183clicking on <b style='mso-bidi-font-weight:normal'>Instrumental Parameters</b>
1184data tree item and turning the refinement flags off. <o:p></o:p></span></p>
1185
1186<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1187 id="_x0000_i1045" type="#_x0000_t75" style='width:393pt;height:254pt'>
1188 <v:imagedata src="FindProfParamCW_files/image041.png" o:title=""/>
1189</v:shape><![endif]--><![if !vml]><img border=0 width=395 height=256
1190src="FindProfParamCW_files/image042.png" v:shapes="_x0000_i1045"><![endif]><o:p></o:p></span></p>
1191
1192<p class=MsoNormal><span style='font-size:14.0pt'>In the <b style='mso-bidi-font-weight:
1193normal'>Peak List</b> data tree item, turn on<b style='mso-bidi-font-weight:
1194normal'> refine</b>ment of<b style='mso-bidi-font-weight:normal'> all
1195individual peak widths</b> (as we did in Step 7)<o:p></o:p></span></p>
1196
1197<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1198 id="_x0000_i1046" type="#_x0000_t75" style='width:545pt;height:195pt'>
1199 <v:imagedata src="FindProfParamCW_files/image043.png" o:title=""/>
1200</v:shape><![endif]--><![if !vml]><img border=0 width=547 height=197
1201src="FindProfParamCW_files/image044.png" v:shapes="_x0000_i1046"><![endif]><o:p></o:p></span></p>
1202
1203<p class=MsoNormal><span class=GramE><span style='font-size:14.0pt'>and</span></span><span
1204style='font-size:14.0pt'> use the <b style='mso-bidi-font-weight:normal'>Peak
1205Fitting/<span class=SpellE>Peakfit</span></b> menu item to perform a peak
1206refinement optimizing individual peak widths, as before. Returning to the <b
1207style='mso-bidi-font-weight:normal'>Instrumental Parameters</b> data tree item
1208provides this plot:<o:p></o:p></span></p>
1209
1210<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1211
1212<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1213 id="_x0000_i1047" type="#_x0000_t75" style='width:537pt;height:426pt'>
1214 <v:imagedata src="FindProfParamCW_files/image045.png" o:title=""/>
1215</v:shape><![endif]--><![if !vml]><img border=0 width=539 height=428
1216src="FindProfParamCW_files/image046.png" v:shapes="_x0000_i1047"><![endif]><o:p></o:p></span></p>
1217
1218<p class=MsoNormal><span style='font-size:14.0pt'>The displayed lines and
1219points are as follows, where Lorentzian widths are shown in green, Gaussian
1220widths are in red and their convolution (total broadening) is shown in blue: <o:p></o:p></span></p>
1221
1222<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1223style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
1224mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span
1225style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1226style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Solid curves</span></b><span
1227style='font-size:14.0pt'>: profile terms from original instrument parameter
1228file (here the <span class=SpellE>CuKa</span> lab data defaults). Note since X,
1229Y &amp; Z are zero, there is only Gaussian broadening and the total broadening
1230is exactly the same as the Gaussian so the blue curve hides the red one. <o:p></o:p></span></p>
1231
1232<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1233style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
1234mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span
1235style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1236style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Dashed
1237curves:</span></b><span style='font-size:14.0pt'> <span class=GramE>these
1238values are generated by U, V &amp; W and X, Y &amp; Z. Note that the broadening
1239from this instrument is significantly greater than the default</span> values. <o:p></o:p></span></p>
1240
1241<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1242style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
1243mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span
1244style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1245style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Plus signs (points):</span></b><span
1246style='font-size:14.0pt'> these are the widths for the individual reflections
1247unconstrained. Note that they agree well with the fitted curves (dashed
1248lines).<span style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
1249
1250<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1251
1252<p class=MsoNormal><i style='mso-bidi-font-style:normal'><span
1253style='font-size:14.0pt'>These profile terms are more than adequate for most structural
1254fitting problems, but it should be noted that these values are not sufficient
1255to obtain quantitative measurements of <span class=SpellE>microstrain</span> and/or
1256crystallite size. To obtain even better terms the instrument profile is best
1257determined by a Rietveld fit for (with a standard where <span class=SpellE>microstrain</span>
1258and size are known to be negligible or at least have certified values) Those certified
1259values should be set as input values and not refined to allow U, V, W, X, and Y
1260to be further refined. Ideally, in addition to higher angle data, the sample would
1261also have lower angle peaks and SH/L can also be refined. <o:p></o:p></span></i></p>
1262
1263<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1264
1265<h1>Part 2: Test the Profile Parameters</h1>
1266
1267<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1268
1269<p class=MsoNormal><span style='font-size:14.0pt'>The obvious question will be
1270how well do these parameters fit the data? To test this, we can start a new refinement
1271using these parameters and see how well they do. <o:p></o:p></span></p>
1272
1273<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1274
1275<p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step
12762.1: Read in the Diffraction Data</span></span><span style='font-size:14.0pt'><o:p></o:p></span></p>
1277
1278<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1279
1280<p class=MsoNormal style='mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 3.5in 280.0pt 308.0pt 336.0pt;
1281mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use
1282File/New Project to create an empty project. You can say <span class=GramE>Yes</span>
1283to the prompt to save the current project (No would not hurt.) As before, <span
1284class=GramE>use <b style='mso-bidi-font-weight:normal'>Import/Powder Data/from <span
1285class=SpellE>Brucker</span> RAW file</b> to read <span style='font-family:Courier'>file</span></span></span><span
1286style='font-size:14.0pt;font-family:Courier'> </span><span style='font-size:
128714.0pt;font-family:Courier;mso-bidi-font-family:"Menlo Regular";color:black;
1288mso-fareast-language:EN-US'>LaB6_Jan2018.raw</span><span style='font-size:14.0pt;
1289font-family:"Menlo Regular";color:black;mso-fareast-language:EN-US'> </span><span
1290style='font-size:14.0pt'>from the Tutorials <span class=SpellE>CWInstDemo</span>/data
1291directory (downloaded already from <a
1292href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
1293After selecting this file, answer yes to ÒIs this the file you want?Ó<o:p></o:p></span></p>
1294
1295<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1296
1297<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
12982.2: Select New Instrument Parameters<o:p></o:p></span></h3>
1299
1300<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1301
1302<p class=MsoNormal><span style='font-size:14.0pt'>The next dialog to appear is
1303titled, ÒChoose inst. <span class=SpellE>Param</span> file for LaB6_Jan2018.raw
1304Scan 1 unlike before, we do have profile terms to read, from the file created
1305in Step 10, above. Select the file written before (such as &lt;<span
1306class=SpellE><i style='mso-bidi-font-style:normal'>MyInstrument</i></span><i
1307style='mso-bidi-font-style:normal'>&gt;</i>20-<span class=GramE>70deg.instparm )</span>
1308and <b style='mso-bidi-font-weight:normal'>press OK</b>. <span
1309style="mso-spacerun:yes">&nbsp;</span>Note that you may need to change the file
1310filter to see files of <span class=GramE>type .<span class=SpellE>instparm</span></span>.
1311<o:p></o:p></span></p>
1312
1313<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1314
1315<p class=MsoNormal><span style='font-size:14.0pt'>At present, the instrument
1316type is not saved, so go to the Sample Parameters data tree item for the new
1317histogram and change the <b style='mso-bidi-font-weight:normal'>Diffractometer
1318type</b> from Debye-<span class=SpellE>Scherrer</span> <b style='mso-bidi-font-weight:
1319normal'>to Bragg-Brentano</b>.<o:p></o:p></span></p>
1320
1321<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1322
1323<p class=MsoNormal><span style='font-size:14.0pt'>(<span class=GramE>before</span>)<o:p></o:p></span></p>
1324
1325<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1326mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_24" o:spid="_x0000_i1070"
1327 type="#_x0000_t75" style='width:377pt;height:183pt;visibility:visible;
1328 mso-wrap-style:square'>
1329 <v:imagedata src="FindProfParamCW_files/image047.png" o:title=""/>
1330</v:shape><![endif]--><![if !vml]><img border=0 width=379 height=185
1331src="FindProfParamCW_files/image048.png" v:shapes="Picture_x0020_24"><![endif]></span><span
1332style='font-size:14.0pt'><o:p></o:p></span></p>
1333
1334<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1335
1336<p class=MsoNormal><span style='font-size:14.0pt'>(<span class=GramE>after</span>)<o:p></o:p></span></p>
1337
1338<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1339mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_25" o:spid="_x0000_i1069"
1340 type="#_x0000_t75" style='width:372pt;height:83pt;visibility:visible;
1341 mso-wrap-style:square'>
1342 <v:imagedata src="FindProfParamCW_files/image049.png" o:title=""/>
1343</v:shape><![endif]--><![if !vml]><img border=0 width=374 height=85
1344src="FindProfParamCW_files/image050.png" v:shapes="Picture_x0020_25"><![endif]></span><span
1345style='font-size:14.0pt'><o:p></o:p></span></p>
1346
1347<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.3:
1348Add Phase<o:p></o:p></span></h3>
1349
1350<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1351
1352<p class=MsoNormal><span style='font-size:14.0pt'>We will add a phase for <span
1353class=GramE>LaB6,</span> since this is a simple material we will input this by
1354hand rather than trying to import it. <b style='mso-bidi-font-weight:normal'>Use
1355Data/Add new phase</b> to create a new phase. <b style='mso-bidi-font-weight:
1356normal'>Enter any name</b> you choose, though LaB6 is a good choice and <b
1357style='mso-bidi-font-weight:normal'>press OK</b>. <o:p></o:p></span></p>
1358
1359<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1360
1361<p class=MsoNormal><span style='font-size:14.0pt'>The symmetry and cell need to
1362be edited on the new phaseÕs General tab. <b style='mso-bidi-font-weight:normal'>Click
1363on the Space Group Button</b> (which defaults to P1) and <b style='mso-bidi-font-weight:
1364normal'>enter P m -3 m</b> (note use of spaces to separate symmetry axes &#8211;
1365though in this case since this is a standard setting, omitting the spaces works
1366too. <span class=GramE>The space group symmetry information is displayed</span>,
1367<span class=GramE><b style='mso-bidi-font-weight:normal'>click OK</b></span>. <o:p></o:p></span></p>
1368
1369<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1370mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_26" o:spid="_x0000_i1068"
1371 type="#_x0000_t75" style='width:191pt;height:246pt;visibility:visible;
1372 mso-wrap-style:square'>
1373 <v:imagedata src="FindProfParamCW_files/image051.png" o:title=""/>
1374</v:shape><![endif]--><![if !vml]><img border=0 width=193 height=248
1375src="FindProfParamCW_files/image052.png" v:shapes="Picture_x0020_26"><![endif]></span><span
1376style='font-size:14.0pt'><o:p></o:p></span></p>
1377
1378<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1379
1380<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1381style='font-size:14.0pt'>Change the lattice constant</span></b><span
1382style='font-size:14.0pt'> (<i style='mso-bidi-font-style:normal'>a</i>) from
13831.0 to <b style='mso-bidi-font-weight:normal'>4.15689</b> A. (The value for SRM
1384660b)<o:p></o:p></span></p>
1385
1386<p class=MsoNormal><span style="mso-spacerun:yes">&nbsp;</span><span
1387style='font-size:14.0pt;mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1388 id="Picture_x0020_38" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:5in;
1389 height:135pt;visibility:visible;mso-wrap-style:square'>
1390 <v:imagedata src="FindProfParamCW_files/image053.png" o:title=""/>
1391</v:shape><![endif]--><![if !vml]><img border=0 width=362 height=137
1392src="FindProfParamCW_files/image054.png" v:shapes="Picture_x0020_38"><![endif]></span><span
1393style='font-size:14.0pt'><o:p></o:p></span></p>
1394
1395<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1396
1397<p class=MsoNormal><span style='font-size:14.0pt'>Finally add atoms to the
1398phase by <b style='mso-bidi-font-weight:normal'>clicking on the Atoms</b> <b
1399style='mso-bidi-font-weight:normal'>tab</b>. Use the <b style='mso-bidi-font-weight:
1400normal'>Edit Atoms/Append atom</b> menu item to insert an atom. A new atom is
1401included in the table.<o:p></o:p></span></p>
1402
1403<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1404mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_29" o:spid="_x0000_i1066"
1405 type="#_x0000_t75" style='width:505pt;height:71pt;visibility:visible;
1406 mso-wrap-style:square'>
1407 <v:imagedata src="FindProfParamCW_files/image055.png" o:title=""/>
1408</v:shape><![endif]--><![if !vml]><img border=0 width=507 height=73
1409src="FindProfParamCW_files/image056.png" v:shapes="Picture_x0020_29"><![endif]></span><span
1410style='font-size:14.0pt'><o:p></o:p></span></p>
1411
1412<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1413style='font-size:14.0pt'>Double-Click</span></b><span style='font-size:14.0pt'>
1414on the <b style='mso-bidi-font-weight:normal'>Type</b> value (H) and which
1415opens a periodic table window. Click on the <b style='mso-bidi-font-weight:
1416normal'>arrow next to La</b> to bring up a menu of the defined valences<o:p></o:p></span></p>
1417
1418<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1419mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_30" o:spid="_x0000_i1065"
1420 type="#_x0000_t75" style='width:94pt;height:106pt;visibility:visible;
1421 mso-wrap-style:square'>
1422 <v:imagedata src="FindProfParamCW_files/image057.png" o:title=""/>
1423</v:shape><![endif]--><![if !vml]><img border=0 width=96 height=108
1424src="FindProfParamCW_files/image058.png" v:shapes="Picture_x0020_30"><![endif]></span><span
1425style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
1426
1427<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1428style='font-size:14.0pt'>Select La</span></b><span style='font-size:14.0pt'> (neutral
1429atoms are usually preferred) from that pull-down and the period table window
1430closes. This atom is located at position 0,0,0 so no further editing is needed.
1431For completeness add the second by using the <b style='mso-bidi-font-weight:
1432normal'>Edit Atoms/Append atom</b> menu item again. <span class=GramE>to</span>
1433insert an atom. For the second atom, change the type to boron by <b
1434style='mso-bidi-font-weight:normal'>Double-Clicking</b> on the <b
1435style='mso-bidi-font-weight:normal'>Type</b> value (H) and selecting B (the
1436only choice) from the pull-down. The coordinates for this atom are 0.1975,0.5,0.5
1437so the x, y and z values must be edited.<o:p></o:p></span></p>
1438
1439<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1440mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_31" o:spid="_x0000_i1064"
1441 type="#_x0000_t75" style='width:513pt;height:56pt;visibility:visible;
1442 mso-wrap-style:square'>
1443 <v:imagedata src="FindProfParamCW_files/image059.png" o:title=""/>
1444</v:shape><![endif]--><![if !vml]><img border=0 width=515 height=58
1445src="FindProfParamCW_files/image060.png" v:shapes="Picture_x0020_31"><![endif]></span><span
1446style='font-size:14.0pt'><o:p></o:p></span></p>
1447
1448<p class=MsoNormal><span style='font-size:14.0pt'>Note that the site multiplicities
1449indicate that the stoichiometry is La<sub>1</sub>B<sub>6</sub>, as is expected.<o:p></o:p></span></p>
1450
1451<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1452
1453<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.4:
1454Link Histogram and Phase<o:p></o:p></span></h3>
1455
1456<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1457
1458<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1459style='font-size:14.0pt'>Click</span></b><span style='font-size:14.0pt'> on the
1460<b style='mso-bidi-font-weight:normal'>Data tab</b> for the phase. Note that there
1461are no associated histograms:<o:p></o:p></span></p>
1462
1463<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1464mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_35" o:spid="_x0000_i1063"
1465 type="#_x0000_t75" style='width:626pt;height:125pt;visibility:visible;
1466 mso-wrap-style:square'>
1467 <v:imagedata src="FindProfParamCW_files/image061.png" o:title=""/>
1468</v:shape><![endif]--><![if !vml]><img border=0 width=628 height=127
1469src="FindProfParamCW_files/image062.png" v:shapes="Picture_x0020_35"><![endif]></span><span
1470style='font-size:14.0pt'><o:p></o:p></span></p>
1471
1472<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1473
1474<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1475normal'>Edit Phase/Add Powder Histogram</b> menu command. <b style='mso-bidi-font-weight:
1476normal'>Select</b> the one histogram and <b style='mso-bidi-font-weight:normal'>press
1477OK</b>. <span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
1478
1479<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1480mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_36" o:spid="_x0000_i1062"
1481 type="#_x0000_t75" style='width:250pt;height:190pt;visibility:visible;
1482 mso-wrap-style:square'>
1483 <v:imagedata src="FindProfParamCW_files/image063.png" o:title=""/>
1484</v:shape><![endif]--><![if !vml]><img border=0 width=252 height=192
1485src="FindProfParamCW_files/image064.png" v:shapes="Picture_x0020_36"><![endif]></span><span
1486style='font-size:14.0pt'><o:p></o:p></span></p>
1487
1488<p class=MsoNormal><span style='font-size:14.0pt'>Nothing needs to be changed
1489of the new parameters added here:<o:p></o:p></span></p>
1490
1491<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1492mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_37" o:spid="_x0000_i1061"
1493 type="#_x0000_t75" style='width:490pt;height:268pt;visibility:visible;
1494 mso-wrap-style:square'>
1495 <v:imagedata src="FindProfParamCW_files/image065.png" o:title=""/>
1496</v:shape><![endif]--><![if !vml]><img border=0 width=492 height=270
1497src="FindProfParamCW_files/image066.png" v:shapes="Picture_x0020_37"><![endif]></span><span
1498style='font-size:14.0pt'><o:p></o:p></span></p>
1499
1500<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1501
1502<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.5:
1503Refine Histogram Parameters<o:p></o:p></span></h3>
1504
1505<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1506
1507<p class=MsoNormal><span style='font-size:14.0pt'>We will first change a few
1508histogram parameters. For data tree item <b style='mso-bidi-font-weight:normal'>Limits
1509change <span class=SpellE>Tmin</span> to 20</b> degrees, as was done before in
1510step 3. <o:p></o:p></span></p>
1511
1512<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1513mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_32" o:spid="_x0000_i1060"
1514 type="#_x0000_t75" style='width:311pt;height:95pt;visibility:visible;
1515 mso-wrap-style:square'>
1516 <v:imagedata src="FindProfParamCW_files/image067.png" o:title=""/>
1517</v:shape><![endif]--><![if !vml]><img border=0 width=313 height=97
1518src="FindProfParamCW_files/image068.png" v:shapes="Picture_x0020_32"><![endif]></span><span
1519style='font-size:14.0pt'><o:p></o:p></span></p>
1520
1521<p class=MsoNormal><span style='font-size:14.0pt'>For data tree item <b
1522style='mso-bidi-font-weight:normal'>Background change </b>the Number of <span
1523class=SpellE><b style='mso-bidi-font-weight:normal'>coeff</b></span>. <span
1524class=GramE><b style='mso-bidi-font-weight:normal'>to</b></span><b
1525style='mso-bidi-font-weight:normal'> 6</b>, as was done before in step 8. <o:p></o:p></span></p>
1526
1527<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1528mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_33" o:spid="_x0000_i1059"
1529 type="#_x0000_t75" style='width:406pt;height:109pt;visibility:visible;
1530 mso-wrap-style:square'>
1531 <v:imagedata src="FindProfParamCW_files/image069.png" o:title=""/>
1532</v:shape><![endif]--><![if !vml]><img border=0 width=408 height=111
1533src="FindProfParamCW_files/image070.png" v:shapes="Picture_x0020_33"><![endif]></span><span
1534style='font-size:14.0pt'><o:p></o:p></span></p>
1535
1536<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1537
1538<p class=MsoNormal><span style='font-size:14.0pt'>Note that the refinement flag
1539is on by default. We will <u>not refine</u> any of the Instrument parameters
1540but we will refine the <b style='mso-bidi-font-weight:normal'>histogram scale
1541factor (only)</b> on the <b style='mso-bidi-font-weight:normal'>Sample Parameters</b>.<o:p></o:p></span></p>
1542
1543<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1544mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_34" o:spid="_x0000_i1058"
1545 type="#_x0000_t75" style='width:391pt;height:177pt;visibility:visible;
1546 mso-wrap-style:square'>
1547 <v:imagedata src="FindProfParamCW_files/image071.png" o:title=""/>
1548</v:shape><![endif]--><![if !vml]><img border=0 width=393 height=179
1549src="FindProfParamCW_files/image072.png" v:shapes="Picture_x0020_34"><![endif]></span><span
1550style='font-size:14.0pt'><o:p></o:p></span></p>
1551
1552<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1553
1554<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1555normal'>Calculate/Refine</b> menu item to start refinement.<span
1556style="mso-spacerun:yes">&nbsp; </span>The program will prompt requesting a
1557name for the <span class=GramE>newly-created</span> .<span class=SpellE>gpx</span>
1558file. <o:p></o:p></span></p>
1559
1560<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1561
1562<p class=MsoNormal><span style='font-size:14.0pt'>The fit is not very good. <b
1563style='mso-bidi-font-weight:normal'>Clicking</b> on the histogramÕs (<b
1564style='mso-bidi-font-weight:normal'>PWDR</b>) data tree item and zooming in
1565shows that the <span class=GramE>tick are</span> not well aligned with the
1566peaks. This is due to sample displacement. <o:p></o:p></span></p>
1567
1568<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1569mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_40" o:spid="_x0000_i1057"
1570 type="#_x0000_t75" style='width:419pt;height:309pt;visibility:visible;
1571 mso-wrap-style:square'>
1572 <v:imagedata src="FindProfParamCW_files/image073.png" o:title=""/>
1573</v:shape><![endif]--><![if !vml]><img border=0 width=421 height=311
1574src="FindProfParamCW_files/image074.png" v:shapes="Picture_x0020_40"><![endif]></span><span
1575style='font-size:14.0pt'><o:p></o:p></span></p>
1576
1577<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1578
1579<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.6:
1580Refine an additional Histogram Parameter<o:p></o:p></span></h3>
1581
1582<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1583
1584<p class=MsoNormal><span style='font-size:14.0pt'>The position of the sample is
1585never well determined in a Bragg-Brentano instrument, so the sample
1586displacement should always be varied. Click on <b style='mso-bidi-font-weight:
1587normal'>Sample Parameters </b>and turn on refinement of <b style='mso-bidi-font-weight:
1588normal'>Sample displacement</b>.<o:p></o:p></span></p>
1589
1590<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1591mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_41" o:spid="_x0000_i1056"
1592 type="#_x0000_t75" style='width:338pt;height:192pt;visibility:visible;
1593 mso-wrap-style:square'>
1594 <v:imagedata src="FindProfParamCW_files/image075.png" o:title=""/>
1595</v:shape><![endif]--><![if !vml]><img border=0 width=340 height=194
1596src="FindProfParamCW_files/image076.png" v:shapes="Picture_x0020_41"><![endif]></span><span
1597style='font-size:14.0pt'><o:p></o:p></span></p>
1598
1599<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1600
1601<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1602normal'>Calculate/Refine</b> menu item to start another refinement.<span
1603style="mso-spacerun:yes">&nbsp; </span>Significant improvement is seen and even
1604more if <b style='mso-bidi-font-weight:normal'>Calculate/Refine</b> is used a
1605second time. <o:p></o:p></span></p>
1606
1607<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1608mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_42" o:spid="_x0000_i1055"
1609 type="#_x0000_t75" style='width:425pt;height:315pt;visibility:visible;
1610 mso-wrap-style:square'>
1611 <v:imagedata src="FindProfParamCW_files/image077.png" o:title=""/>
1612</v:shape><![endif]--><![if !vml]><img border=0 width=427 height=317
1613src="FindProfParamCW_files/image078.png" v:shapes="Picture_x0020_42"><![endif]></span><span
1614style='font-size:14.0pt'><o:p></o:p></span></p>
1615
1616<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1617mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_43" o:spid="_x0000_i1054"
1618 type="#_x0000_t75" style='width:425pt;height:296pt;visibility:visible;
1619 mso-wrap-style:square'>
1620 <v:imagedata src="FindProfParamCW_files/image079.png" o:title=""/>
1621</v:shape><![endif]--><![if !vml]><img border=0 width=427 height=298
1622src="FindProfParamCW_files/image080.png" v:shapes="Picture_x0020_43"><![endif]></span><span
1623style='font-size:14.0pt'><o:p></o:p></span></p>
1624
1625<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.6:
1626Turn on Le Bail fitting<o:p></o:p></span></h3>
1627
1628<p class=MsoNormal><span style='font-size:14.0pt'>Part of the problem in the
1629fit is that the intensities are not well fit in the model. Rather than fitting
1630the few free structural parameters (x for B and <span class=SpellE>Uiso</span>
1631values), we will treat the intensities are arbitrary using Le Bail fitting. <span
1632class=GramE>This is done by clicking on the <b style='mso-bidi-font-weight:
1633normal'>Phase tree item</b></span> and the <b style='mso-bidi-font-weight:normal'>Data
1634tab</b> and <b style='mso-bidi-font-weight:normal'>setting</b> the <b
1635style='mso-bidi-font-weight:normal'>do <span class=SpellE>LeBail</span></b>
1636extraction flag.<o:p></o:p></span></p>
1637
1638<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1639mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_44" o:spid="_x0000_i1053"
1640 type="#_x0000_t75" style='width:469pt;height:97pt;visibility:visible;
1641 mso-wrap-style:square'>
1642 <v:imagedata src="FindProfParamCW_files/image081.png" o:title=""/>
1643</v:shape><![endif]--><![if !vml]><img border=0 width=471 height=99
1644src="FindProfParamCW_files/image082.png" v:shapes="Picture_x0020_44"><![endif]></span><span
1645style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
1646
1647<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1648
1649<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1650normal'>Calculate/Refine</b> menu item to start another refinement.<span
1651style="mso-spacerun:yes">&nbsp; </span>A warning message that ÒSteepest
1652Descents dominatesÓ this is because a high degree of parameter correlation
1653occurs as the reflection intensities change. The fit does not improve very much
1654if <b style='mso-bidi-font-weight:normal'>Calculate/Refine</b> is used a second
1655time but the warning goes away. <o:p></o:p></span></p>
1656
1657<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></h3>
1658
1659<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.7:
1660Fit Lattice<o:p></o:p></span></h3>
1661
1662<p class=MsoNormal><span style='font-size:14.0pt'>While this should not be
1663needed for a standard, it is clear by looking at the plots that peaks are still
1664not quite line up. In a less dense sample it might be reasonable to refine the
1665sample transparency, but here the only reasonable parameter is to refine the
1666lattice. On the <b style='mso-bidi-font-weight:normal'>Phase</b>Õs <b
1667style='mso-bidi-font-weight:normal'>General</b> tab press the <b
1668style='mso-bidi-font-weight:normal'>Refine unit cell</b> control.<o:p></o:p></span></p>
1669
1670<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1671mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_46" o:spid="_x0000_i1052"
1672 type="#_x0000_t75" style='width:354pt;height:129pt;visibility:visible;
1673 mso-wrap-style:square'>
1674 <v:imagedata src="FindProfParamCW_files/image083.png" o:title=""/>
1675</v:shape><![endif]--><![if !vml]><img border=0 width=356 height=131
1676src="FindProfParamCW_files/image084.png" v:shapes="Picture_x0020_46"><![endif]></span><span
1677style='font-size:14.0pt'><o:p></o:p></span></p>
1678
1679<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1680normal'>Calculate/Refine</b> menu item to start another refinement and the
1681positioning of the peaks improves significantly. <o:p></o:p></span></p>
1682
1683<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.8:
1684Fit <span class=SpellE>MicroStrain</span><o:p></o:p></span></h3>
1685
1686<p class=MsoNormal><span style='font-size:14.0pt'>The remaining major problem
1687is that we have not treated the sample broadening and LaB6 does have some <span
1688class=SpellE>microstrain</span>. That can be refined on <span class=GramE>the <span
1689style="mso-spacerun:yes">&nbsp;</span>s</span>. One is that can be refined with
1690the <b style='mso-bidi-font-weight:normal'>Phase</b>Õs <b style='mso-bidi-font-weight:
1691normal'>Data</b> tab with the <span class=SpellE>microstrain</span> control.<o:p></o:p></span></p>
1692
1693<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1694mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_45" o:spid="_x0000_i1051"
1695 type="#_x0000_t75" style='width:729pt;height:104pt;visibility:visible;
1696 mso-wrap-style:square'>
1697 <v:imagedata src="FindProfParamCW_files/image085.png" o:title=""/>
1698</v:shape><![endif]--><![if !vml]><img border=0 width=731 height=106
1699src="FindProfParamCW_files/image086.png" v:shapes="Picture_x0020_45"><![endif]></span><span
1700style='font-size:14.0pt'><o:p></o:p></span></p>
1701
1702<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1703
1704<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1705normal'>Calculate/Refine</b> menu item to start another refinement. A second
1706refinement cycle brings the <span class=SpellE>Rw</span> to circa 5.8%. The fit
1707improves dramatically and <span class=SpellE>microstrain</span> refines to a
1708non-physical negative value. This is because our somewhat na•ve approach above
1709assumed no sample broadening. <o:p></o:p></span></p>
1710
1711<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1712
1713<p class=MsoNormal><i style='mso-bidi-font-style:normal'><span
1714style='font-size:14.0pt'>This shows why if determination of <span class=SpellE>microstrain</span>
1715and/or crystallite size broadening <span class=GramE>is intended to be measured</span>
1716quantitatively, the instrument profile is best determined by a Rietveld fit and
1717with fixed (known) values for the <span class=SpellE>microstrain</span> and
1718size in the standard. <o:p></o:p></span></i></p>
1719
1720<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.9:
1721Additional Parameters<o:p></o:p></span></h3>
1722
1723<p class=MsoNormal><span style='font-size:14.0pt'>For these data, it appears
1724the ratio of Kalpha1 and Kalpha2 is not exactly the theoretical value of 0.5.
1725This can happen due to monochromator tuning. Allowing this to shift slightly by
1726including brings the <span class=SpellE>Rw</span> to circa 4.9%.<o:p></o:p></span></p>
1727
1728<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1729mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47" o:spid="_x0000_i1050"
1730 type="#_x0000_t75" style='width:277pt;height:88pt;visibility:visible;
1731 mso-wrap-style:square'>
1732 <v:imagedata src="FindProfParamCW_files/image087.png" o:title=""/>
1733</v:shape><![endif]--><![if !vml]><img border=0 width=279 height=90
1734src="FindProfParamCW_files/image088.png" v:shapes="Picture_x0020_47"><![endif]></span><span
1735style='font-size:14.0pt'><o:p></o:p></span></p>
1736
1737<p class=MsoNormal><span style='font-size:14.0pt'>The fit is quite good without
1738fitting the instrumental profile terms: <o:p></o:p></span></p>
1739
1740<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1741mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_49" o:spid="_x0000_i1049"
1742 type="#_x0000_t75" style='width:627pt;height:363pt;visibility:visible;
1743 mso-wrap-style:square'>
1744 <v:imagedata src="FindProfParamCW_files/image089.png" o:title=""/>
1745</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=365
1746src="FindProfParamCW_files/image090.png" v:shapes="Picture_x0020_49"><![endif]></span><span
1747style='font-size:14.0pt'><o:p></o:p></span></p>
1748
1749<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1750
1751<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.10:
1752Profile Term Quality Check<o:p></o:p></span></h3>
1753
1754<p class=MsoNormal><span style='font-size:14.0pt'>The quality of the profile
1755parameters we previously fit can be demonstrated by turning off refinement of the
1756<span class=SpellE>microstrain</span> term and refining the U, V, W and X &amp;
1757Y terms. This produces a small improvement in the fit (expected as one fitting
1758parameter as been replaced by 5), but the changes are very small, as noted by
1759the Instrument Parameter terms plot:<o:p></o:p></span></p>
1760
1761<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1762mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48" o:spid="_x0000_i1048"
1763 type="#_x0000_t75" style='width:531pt;height:395pt;visibility:visible;
1764 mso-wrap-style:square'>
1765 <v:imagedata src="FindProfParamCW_files/image091.png" o:title=""/>
1766</v:shape><![endif]--><![if !vml]><img border=0 width=533 height=397
1767src="FindProfParamCW_files/image092.png" v:shapes="Picture_x0020_48"><![endif]></span><span
1768style='font-size:14.0pt'><o:p></o:p></span></p>
1769
1770</div>
1771
1772</body>
1773
1774</html>
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