source: Tutorials/CWInstDemo/FindProfParamCW.htm @ 3569

Last change on this file since 3569 was 3569, checked in by toby, 3 years ago

fix some tutorial typos

  • Property svn:mime-type set to text/html
File size: 90.1 KB
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727
728<div class=WordSection1>
729
730<h1><span style='mso-bidi-font-family:"Times New Roman"'>Determining Profile
731Parameters from a Standard<o:p></o:p></span></h1>
732
733<p class=MsoNormal><o:p>&nbsp;</o:p></p>
734
735<p class=MsoNormal>A video version of this tutorial is available at <span
736style='mso-field-code:" HYPERLINK \0022https\:\/\/anl\.box\.com\/v\/FindProfParamCW\0022 \\t \0022_blank\0022 "'><span
737class=MsoHyperlink><b>https://anl.box.com/v/FindProfParamCW</b></span></span></p>
738
739<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
740
741<p class=MsoNormal><span style='font-size:14.0pt'>The goal of this exercise is to
742determine approximate instrument profile parameters by a quick peak fit to a
743sample with a lab diffractometer. Ideally, one should use a material or mixture
744of materials that has peaks over the entire range where you collect data and
745use a material(s) that have negligible sample broadening (from crystallite size
746or <span class=SpellE>microstrain</span>). The NIST LaB<sub>6</sub> standards
747(SRM 660, 660a and 660b) are good choices for this, as it has very little
748sample broadening and a relatively small number of peaks over a wide angular
749range, although it would be good to have peaks starting somewhat lower in
7502theta. <o:p></o:p></span></p>
751
752<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
753
754<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
755style='font-size:14.0pt'>Note</span></b><span style='font-size:14.0pt'> that it
756is highly recommended to collect reference data to a much higher 2theta angle
757than here. What is done here serves as an example, and is sufficient only if
758one will never collect and use data above 70 degrees (unlikely!). <o:p></o:p></span></p>
759
760<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
761
762<p class=MsoNormal><span style='font-size:14.0pt'>To get started, create a new
763project in GSAS-II, either by starting the program fresh or using <b
764style='mso-bidi-font-weight:normal'>File/New Project</b>. <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<p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step
7691: Read in the Diffraction Data</span></span><span style='font-size:14.0pt'><o:p></o:p></span></p>
770
771<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
772
773<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;
774mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use
775<b style='mso-bidi-font-weight:normal'>Import/Powder Data/from <span
776class=SpellE>Brucker</span> RAW file</b> to read </span><span style='font-size:
77714.0pt;font-family:Courier'>file </span><span style='font-size:14.0pt;
778font-family:Courier;mso-bidi-font-family:"Menlo Regular";color:black;
779mso-fareast-language:EN-US'>LaB6_Jan2018.raw</span><span style='font-size:14.0pt;
780font-family:"Menlo Regular";color:black;mso-fareast-language:EN-US'> </span><span
781style='font-size:14.0pt'>from the Tutorials <span class=SpellE>CWInstDemo</span>/data
782directory (download from <a
783href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
784After selecting this file, answer yes to "Is this the file you want?"<o:p></o:p></span></p>
785
786<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
787
788<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
7892: Select Default Instrument Parameters<o:p></o:p></span></h3>
790
791<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
792
793<p class=MsoNormal><span style='font-size:14.0pt'>The next dialog to appear is
794titled, "Choose inst. <span class=SpellE>Param</span> file for LaB6_Jan2018.raw
795Scan 1 (or Cancel for default)" since we do not have a set of parameters to
796read, we must use a default set. <b style='mso-bidi-font-weight:normal'>Press
797Cancel</b>.<o:p></o:p></span></p>
798
799<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
800
801<p class=MsoNormal><span style='font-size:14.0pt'>This raises the default <span
802class=SpellE>inst</span> <span class=SpellE>parms</span> dialog, as below<o:p></o:p></span></p>
803
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819  <v:f eqn="sum @8 21600 0"/>
820  <v:f eqn="prod @7 21600 pixelHeight"/>
821  <v:f eqn="sum @10 21600 0"/>
822 </v:formulas>
823 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
824 <o:lock v:ext="edit" aspectratio="t"/>
825</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1025" type="#_x0000_t75"
826 style='width:390pt;height:207pt;visibility:visible'>
827 <v:imagedata src="FindProfParamCW_files/image001.png" o:title=""/>
828</v:shape><![endif]--><![if !vml]><img border=0 width=392 height=209
829src="FindProfParamCW_files/image002.png" v:shapes="Picture_x0020_1"><![endif]></span><span
830style='font-size:14.0pt'><o:p></o:p></span></p>
831
832<p class=MsoNormal><span style='font-size:14.0pt'>Here, <b style='mso-bidi-font-weight:
833normal'>choose the first option</b> for <span class=SpellE>CuKa</span> lab data
834(which is for a standard instrument with Kalpha1 and Kalpha2 radiation) and <b
835style='mso-bidi-font-weight:normal'>press OK</b>. A plot of the data will
836appear as below.<o:p></o:p></span></p>
837
838<p class=MsoNormal><span style='font-size:14.0pt'><span
839style="mso-spacerun:yes">&nbsp;</span></span><span style='font-size:14.0pt;
840mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2"
841 o:spid="_x0000_i1026" type="#_x0000_t75" style='width:310pt;height:229pt;
842 visibility:visible'>
843 <v:imagedata src="FindProfParamCW_files/image003.png" o:title=""/>
844</v:shape><![endif]--><![if !vml]><img border=0 width=312 height=231
845src="FindProfParamCW_files/image004.png" v:shapes="Picture_x0020_2"><![endif]></span><span
846style='font-size:14.0pt'><o:p></o:p></span></p>
847
848<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
849
850<p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step
8513: Change Data Range</span></span><span style='font-size:14.0pt'>. <o:p></o:p></span></p>
852
853<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
854
855<p class=MsoNormal><span style='font-size:14.0pt'>Note that the data begins at
85610 degrees, but the first peak is above 21 degrees, we can simplify the
857background fitting by changing the data limits. <b style='mso-bidi-font-weight:
858normal'>Click on the Limits</b> data tree item, and either change the <span
859class=SpellE>Tmin</span> value from 10 to 20 or in the plot <b
860style='mso-bidi-font-weight:normal'>"drag" the green line to the right</b> to
861approximately 20 degrees. <o:p></o:p></span></p>
862
863<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
864mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3" o:spid="_x0000_i1027"
865 type="#_x0000_t75" style='width:310pt;height:222pt;visibility:visible'>
866 <v:imagedata src="FindProfParamCW_files/image005.png" o:title=""/>
867</v:shape><![endif]--><![if !vml]><img border=0 width=312 height=224
868src="FindProfParamCW_files/image006.png" v:shapes="Picture_x0020_3"><![endif]></span><span
869style='font-size:14.0pt'><o:p></o:p></span></p>
870
871<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
872
873<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
8744: Add Peaks to Fit<o:p></o:p></span></h3>
875
876<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
877
878<p class=MsoNormal><span style='font-size:14.0pt'>To define peaks, <b
879style='mso-bidi-font-weight:normal'>click on the "Peak List</b>" data tree item.
880Note that as below, the peak list is initially empty. <o:p></o:p></span></p>
881
882<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
883mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4" o:spid="_x0000_i1028"
884 type="#_x0000_t75" style='width:370pt;height:238pt;visibility:visible'>
885 <v:imagedata src="FindProfParamCW_files/image007.png" o:title=""/>
886</v:shape><![endif]--><![if !vml]><img border=0 width=372 height=240
887src="FindProfParamCW_files/image008.png" v:shapes="Picture_x0020_4"><![endif]></span><span
888style='font-size:14.0pt'><o:p></o:p></span></p>
889
890<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
891
892<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
893style='font-size:14.0pt'>Move</span></b><span style='font-size:14.0pt'> the
894mouse to any of the data points close to the <b style='mso-bidi-font-weight:
895normal'>top of the first peak and click </b>the left mouse button. A line will
896be drawn through the peak and the position will be added to the peak table and
897a line marking this is added to the plot, as below. <o:p></o:p></span></p>
898
899<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
900mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5" o:spid="_x0000_i1029"
901 type="#_x0000_t75" style='width:319pt;height:267pt;visibility:visible'>
902 <v:imagedata src="FindProfParamCW_files/image009.png" o:title=""/>
903</v:shape><![endif]--><![if !vml]><img border=0 width=321 height=269
904src="FindProfParamCW_files/image010.png" v:shapes="Picture_x0020_5"><![endif]></span><span
905style='font-size:14.0pt'><o:p></o:p></span></p>
906
907<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
908
909<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
910style='font-size:14.0pt'>Repeat this for all 8 peaks</span></b><span
911style='font-size:14.0pt'> in the pattern. Note that if a peak is entered in the
912wrong place <span class=GramE>it can be moved by "dragging" it with the mouse</span>,
913or use a right-click to delete it. Be careful to make sure two peaks are not
914entered in the same place by accident<span class=GramE>,.</span><o:p></o:p></span></p>
915
916<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
917mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6" o:spid="_x0000_i1030"
918 type="#_x0000_t75" style='width:333pt;height:251pt;visibility:visible'>
919 <v:imagedata src="FindProfParamCW_files/image011.png" o:title=""/>
920</v:shape><![endif]--><![if !vml]><img border=0 width=335 height=253
921src="FindProfParamCW_files/image012.png" v:shapes="Picture_x0020_6"><![endif]><o:p></o:p></span></p>
922
923<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
924mso-no-proof:yes'>The peak table appears as:</span><span style='font-size:14.0pt'><o:p></o:p></span></p>
925
926<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
927mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7" o:spid="_x0000_i1031"
928 type="#_x0000_t75" style='width:523pt;height:218pt;visibility:visible'>
929 <v:imagedata src="FindProfParamCW_files/image013.png" o:title=""/>
930</v:shape><![endif]--><![if !vml]><img border=0 width=525 height=220
931src="FindProfParamCW_files/image014.png" v:shapes="Picture_x0020_7"><![endif]></span><span
932style='font-size:14.0pt'><o:p></o:p></span></p>
933
934<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
935
936<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
9375: Refine Peak Areas<o:p></o:p></span></h3>
938
939<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
940
941<p class=MsoNormal><span style='font-size:14.0pt'>By default, the peak
942intensities <span class=GramE>are flagged as to be varied</span>, but not any
943of the other parameters. It is wise to refine them all, but we want to make
944sure the parameters have a chance to converge one step at a time and we should
945start with only the intensities.<span style="mso-spacerun:yes">&nbsp;
946</span>Use the <b style='mso-bidi-font-weight:normal'>Peak Fitting/<span
947class=SpellE>Peakfit</span></b> menu item to perform a peak refinement. You
948will be asked for a name to save the project (enter a name such as <span
949class=SpellE>peakfit.gpx</span> and press Save). The peaks are then fit, here
950optimizing only the intensity values. The console window shows the details of
951the refinement:<o:p></o:p></span></p>
952
953<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
954
955<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
956mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8" o:spid="_x0000_i1032"
957 type="#_x0000_t75" style='width:475pt;height:178pt;visibility:visible'>
958 <v:imagedata src="FindProfParamCW_files/image015.png" o:title=""/>
959</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=180
960src="FindProfParamCW_files/image016.png" v:shapes="Picture_x0020_8"><![endif]></span><span
961style='font-size:14.0pt'><o:p></o:p></span></p>
962
963<p class=MsoNormal><span style='font-size:14.0pt'>The warning at the end is
964because the default peak parameters describe a peak shape that is significantly
965sharper than what is actually present for these data; the step size is actually
966fine. This warning will later go away, but if it did not this would indicate
967that it would be better to recollect the data with a step size decreased by a
968factor of 3-4. <o:p></o:p></span></p>
969
970<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
971
972<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
9736: Refine peak areas and heights<o:p></o:p></span></h3>
974
975<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
976
977<p class=MsoNormal><span style='font-size:14.0pt'>In the peak list window, <b
978style='mso-bidi-font-weight:normal'>double click in the refine heading for the
979peak position</b> <span class=GramE>flags,</span> this will bring up a dialog
980that allows all peak positions to be varied. <o:p></o:p></span></p>
981
982<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
983mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9" o:spid="_x0000_i1033"
984 type="#_x0000_t75" style='width:158pt;height:123pt;visibility:visible'>
985 <v:imagedata src="FindProfParamCW_files/image017.png" o:title=""/>
986</v:shape><![endif]--><![if !vml]><img border=0 width=160 height=125
987src="FindProfParamCW_files/image018.png" v:shapes="Picture_x0020_9"><![endif]></span><span
988style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
989
990<p class=MsoNormal><span style='font-size:14.0pt'>Select "vary all" and press
991OK. Now all peak positions and areas will be refined.<o:p></o:p></span></p>
992
993<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
994mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1034"
995 type="#_x0000_t75" style='width:514pt;height:217pt;visibility:visible'>
996 <v:imagedata src="FindProfParamCW_files/image019.png" o:title=""/>
997</v:shape><![endif]--><![if !vml]><img border=0 width=516 height=219
998src="FindProfParamCW_files/image020.png" v:shapes="Picture_x0020_10"><![endif]></span><span
999style='font-size:14.0pt'><o:p></o:p></span></p>
1000
1001<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1002normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b> menu item to start
1003peak refinement.<o:p></o:p></span></p>
1004
1005<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1006
1007<p class=MsoNormal><span style='font-size:14.0pt'>The fit improves
1008significantly, as below, but further improvements are needed. <o:p></o:p></span></p>
1009
1010<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1011mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11" o:spid="_x0000_i1035"
1012 type="#_x0000_t75" style='width:258pt;height:187pt;visibility:visible'>
1013 <v:imagedata src="FindProfParamCW_files/image021.png" o:title=""/>
1014</v:shape><![endif]--><![if !vml]><img border=0 width=260 height=189
1015src="FindProfParamCW_files/image022.png" v:shapes="Picture_x0020_11"><![endif]></span><span
1016style='font-size:14.0pt'><o:p></o:p></span></p>
1017
1018<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1019
1020<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 7:
1021Refine peak areas, heights and widths (optional)<o:p></o:p></span></h3>
1022
1023<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1024
1025<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1026style='font-size:14.0pt'>Double-Click</span></b><span style='font-size:14.0pt'>
1027on the refine headings for the <b style='mso-bidi-font-weight:normal'>sigma</b>
1028(Gaussian width) and <b style='mso-bidi-font-weight:normal'>gamma</b>
1029(Lorentzian width) parameters so that all parameters can be refined. Use the <b
1030style='mso-bidi-font-weight:normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b>
1031menu item to start peak refinement. The results in the console window are as
1032below.<span style="mso-spacerun:yes">&nbsp; </span>This is being done here just
1033to see how the individual peaks vary before we fit them with a parametric
1034equation. This step is not necessary, but provides a useful graphical reference
1035to look for any anomalous peaks that one might not want to use.<span
1036style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
1037
1038<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1039
1040<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1041 id="_x0000_i1036" type="#_x0000_t75" style='width:6in;height:2in'>
1042 <v:imagedata src="FindProfParamCW_files/image023.png" o:title=""/>
1043</v:shape><![endif]--><![if !vml]><img border=0 width=434 height=146
1044src="FindProfParamCW_files/image024.png" v:shapes="_x0000_i1036"><![endif]><o:p></o:p></span></p>
1045
1046<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1047
1048<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
10498: Add more Background terms<o:p></o:p></span></h3>
1050
1051<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1052
1053<p class=MsoNormal><span style='font-size:14.0pt'>Use the zoom feature
1054(magnifying glass) to draw a box around the low intensity data<o:p></o:p></span></p>
1055
1056<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1057
1058<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1059 id="_x0000_i1037" type="#_x0000_t75" style='width:441pt;height:180pt'>
1060 <v:imagedata src="FindProfParamCW_files/image025.png" o:title="fig"/>
1061</v:shape><![endif]--><![if !vml]><img border=0 width=443 height=182
1062src="FindProfParamCW_files/image026.png" v:shapes="_x0000_i1037"><![endif]><o:p></o:p></span></p>
1063
1064<p class=MsoNormal><span style='font-size:14.0pt'>Looking at the plot (see
1065below<span class=GramE>),</span> makes it clear that the background is not well
1066fit. Adding more background terms will fix this. <o:p></o:p></span></p>
1067
1068<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1069 id="_x0000_i1038" type="#_x0000_t75" style='width:431pt;height:324pt'>
1070 <v:imagedata src="FindProfParamCW_files/image027.png" o:title=""/>
1071</v:shape><![endif]--><![if !vml]><img border=0 width=433 height=326
1072src="FindProfParamCW_files/image028.png" v:shapes="_x0000_i1038"><![endif]><o:p></o:p></span></p>
1073
1074<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1075
1076<p class=MsoNormal><span style='font-size:14.0pt'>Select the <b
1077style='mso-bidi-font-weight:normal'>Background</b> tree item and change the <b
1078style='mso-bidi-font-weight:normal'>number of coefficients to 6</b>, as shown
1079below. <o:p></o:p></span></p>
1080
1081<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1082 id="_x0000_i1039" type="#_x0000_t75" style='width:553pt;height:231pt'>
1083 <v:imagedata src="FindProfParamCW_files/image029.png" o:title=""/>
1084</v:shape><![endif]--><![if !vml]><img border=0 width=555 height=233
1085src="FindProfParamCW_files/image030.png" v:shapes="_x0000_i1039"><![endif]><o:p></o:p></span></p>
1086
1087<p class=MsoNormal><span style='font-size:14.0pt'>Then return to the <b
1088style='mso-bidi-font-weight:normal'>Peak List</b> data tree item and use the <b
1089style='mso-bidi-font-weight:normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b>
1090menu item to perform a peak refinement. At this point it is instructive to
1091click on the <b style='mso-bidi-font-weight:normal'>Instrument Parameters</b>
1092data tree item to see a plot of peak widths:<o:p></o:p></span></p>
1093
1094<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1095 id="_x0000_i1040" type="#_x0000_t75" style='width:457pt;height:374pt'>
1096 <v:imagedata src="FindProfParamCW_files/image031.png" o:title=""/>
1097</v:shape><![endif]--><![if !vml]><img border=0 width=459 height=376
1098src="FindProfParamCW_files/image032.png" v:shapes="_x0000_i1040"><![endif]><o:p></o:p></span></p>
1099
1100<p class=MsoNormal><span style='font-size:14.0pt'>Note that the solid curves
1101here are plots of the profile coefficients from the default instrument
1102parameters (which are unimportant here), but the fits for the individual peaks
1103are shown (in units of Q/delta-Q <span class=SpellE>vs</span> Q), with
1104Lorentzian widths (gamma) in green, Gaussian widths (sigma) in red and their
1105convolution (total broadening) in blue. <o:p></o:p></span></p>
1106
1107<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1108
1109<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
11109: Refine Profile Parameters<o:p></o:p></span></h3>
1111
1112<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1113
1114<p class=MsoNormal><span style='font-size:14.0pt'>Now, select the profile terms
1115to be <b style='mso-bidi-font-weight:normal'>refine</b>d. Use <b
1116style='mso-bidi-font-weight:normal'>Gaussian U, V, &amp; W and Lorentzian X
1117&amp; Y</b> (note that Z, which provides constant broadening, independent of Q,
1118is provided as an option, but is rarely if ever needed.)<o:p></o:p></span></p>
1119
1120<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1121 id="_x0000_i1041" type="#_x0000_t75" style='width:505pt;height:263pt'>
1122 <v:imagedata src="FindProfParamCW_files/image033.png" o:title=""/>
1123</v:shape><![endif]--><![if !vml]><img border=0 width=507 height=265
1124src="FindProfParamCW_files/image034.png" v:shapes="_x0000_i1041"><![endif]><o:p></o:p></span></p>
1125
1126<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1127
1128<p class=MsoNormal><span style='font-size:14.0pt'>Note that these U, V &amp; W
1129values will be used to set the Gaussian peak widths for those peaks where sigma
1130is not being refined and likewise X, Y &amp; Z will be used to determine the
1131Lorentzian widths where gamma is not refined for that peak. If we had any peaks
1132that were not consistent with the width of the others, we might choose to
1133continue to refine their sigma &amp; gamma values so they would not affect U, <span
1134class=GramE>V,É,</span> but here we will refine U, V, W, X &amp; Y against all
1135peaks. Select the <b style='mso-bidi-font-weight:normal'>Peak List data</b>
1136tree item and <b style='mso-bidi-font-weight:normal'>remove refinement of sigma
1137&amp; gamma</b> for all peaks by double-clicking on the refine column headers
1138for each and select "N &#8211; vary none" so that the table appears as below:<o:p></o:p></span></p>
1139
1140<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1141 id="_x0000_i1042" type="#_x0000_t75" style='width:533pt;height:207pt'>
1142 <v:imagedata src="FindProfParamCW_files/image035.png" o:title=""/>
1143</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=209
1144src="FindProfParamCW_files/image036.png" v:shapes="_x0000_i1042"><![endif]><o:p></o:p></span></p>
1145
1146<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1147
1148<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1149normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b> menu item to perform
1150a peak refinement optimizing U, V, W, <span class=GramE>X</span> &amp; Y:<o:p></o:p></span></p>
1151
1152<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1153
1154<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1155 id="_x0000_i1043" type="#_x0000_t75" style='width:510pt;height:198pt'>
1156 <v:imagedata src="FindProfParamCW_files/image037.png" o:title=""/>
1157</v:shape><![endif]--><![if !vml]><img border=0 width=512 height=200
1158src="FindProfParamCW_files/image038.png" v:shapes="_x0000_i1043"><![endif]><o:p></o:p></span></p>
1159
1160<p class=MsoNormal><span style='font-size:14.0pt'>Note that the sigma and gamma
1161values are now computed from U, V, &amp; W and X &amp; Y, respectively. The
1162difference curve shows very small deviations.<o:p></o:p></span></p>
1163
1164<p class=MsoNormal><span style='font-size:14.0pt'><span
1165style="mso-spacerun:yes">&nbsp;</span><!--[if gte vml 1]><v:shape id="_x0000_i1044"
1166 type="#_x0000_t75" style='width:460pt;height:323pt'>
1167 <v:imagedata src="FindProfParamCW_files/image039.png" o:title=""/>
1168</v:shape><![endif]--><![if !vml]><img border=0 width=462 height=325
1169src="FindProfParamCW_files/image040.png" v:shapes="_x0000_i1044"><![endif]><o:p></o:p></span></p>
1170
1171<p class=MsoNormal><span style='font-size:14.0pt'>Note that the background is
1172also quite well fit now. <o:p></o:p></span></p>
1173
1174<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
117510: Save the Profile Parameters<o:p></o:p></span></h3>
1176
1177<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1178
1179<p class=MsoNormal><span style='font-size:14.0pt'>So that we can use these
1180profile terms as the starting point for a future refinement, <b
1181style='mso-bidi-font-weight:normal'>save the profile terms</b> to a file by
1182clicking on the <b style='mso-bidi-font-weight:normal'>Instrumental Parameters</b>
1183data tree item and use the <b style='mso-bidi-font-weight:normal'>Operations/Save
1184Profile</b> menu command. Give the file a name that will be helpful for future
1185use (&lt;<span class=SpellE><i style='mso-bidi-font-style:normal'>MyInstrument</i></span><i
1186style='mso-bidi-font-style:normal'>&gt;</i>20-70deg.instparm might be good) and
1187put this file in the directory(s) where you will keep your data files. <o:p></o:p></span></p>
1188
1189<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1190
1191<p class=MsoNormal><span style='font-size:14.0pt'>Clicking on the Instrument
1192Parameters data tree item will show the peak widths from U, V, W, X &amp; Y,
1193and also the individual peak widths generated from those values (not very
1194useful). For a more useful plot we refining the individual peak widths
1195independently again, as shown in the next section. <o:p></o:p></span></p>
1196
1197<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
119811: Plot Profile Parameters with Individual Peak Widths (optional)<o:p></o:p></span></h3>
1199
1200<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1201
1202<p class=MsoNormal><span style='font-size:14.0pt'>First we <b style='mso-bidi-font-weight:
1203normal'>stop refining U, V, W, <span class=GramE>X</span> &amp; Y</b> by
1204clicking on <b style='mso-bidi-font-weight:normal'>Instrumental Parameters</b>
1205data tree item and turning the refinement flags off. <o:p></o:p></span></p>
1206
1207<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1208 id="_x0000_i1045" type="#_x0000_t75" style='width:393pt;height:254pt'>
1209 <v:imagedata src="FindProfParamCW_files/image041.png" o:title=""/>
1210</v:shape><![endif]--><![if !vml]><img border=0 width=395 height=256
1211src="FindProfParamCW_files/image042.png" v:shapes="_x0000_i1045"><![endif]><o:p></o:p></span></p>
1212
1213<p class=MsoNormal><span style='font-size:14.0pt'>In the <b style='mso-bidi-font-weight:
1214normal'>Peak List</b> data tree item, turn on<b style='mso-bidi-font-weight:
1215normal'> refine</b>ment of<b style='mso-bidi-font-weight:normal'> all
1216individual peak widths</b> (as we did in Step 7)<o:p></o:p></span></p>
1217
1218<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1219 id="_x0000_i1046" type="#_x0000_t75" style='width:545pt;height:195pt'>
1220 <v:imagedata src="FindProfParamCW_files/image043.png" o:title=""/>
1221</v:shape><![endif]--><![if !vml]><img border=0 width=547 height=197
1222src="FindProfParamCW_files/image044.png" v:shapes="_x0000_i1046"><![endif]><o:p></o:p></span></p>
1223
1224<p class=MsoNormal><span class=GramE><span style='font-size:14.0pt'>and</span></span><span
1225style='font-size:14.0pt'> use the <b style='mso-bidi-font-weight:normal'>Peak
1226Fitting/<span class=SpellE>Peakfit</span></b> menu item to perform a peak
1227refinement optimizing individual peak widths, as before. Returning to the <b
1228style='mso-bidi-font-weight:normal'>Instrumental Parameters</b> data tree item
1229provides this plot:<o:p></o:p></span></p>
1230
1231<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1232
1233<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1234 id="_x0000_i1047" type="#_x0000_t75" style='width:537pt;height:426pt'>
1235 <v:imagedata src="FindProfParamCW_files/image045.png" o:title=""/>
1236</v:shape><![endif]--><![if !vml]><img border=0 width=539 height=428
1237src="FindProfParamCW_files/image046.png" v:shapes="_x0000_i1047"><![endif]><o:p></o:p></span></p>
1238
1239<p class=MsoNormal><span style='font-size:14.0pt'>The displayed lines and
1240points are as follows, where Lorentzian widths are shown in green, Gaussian
1241widths are in red and their convolution (total broadening) is shown in blue: <o:p></o:p></span></p>
1242
1243<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1244style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
1245mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span
1246style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1247style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Solid curves</span></b><span
1248style='font-size:14.0pt'>: profile terms from original instrument parameter
1249file (here the <span class=SpellE>CuKa</span> lab data defaults). Note since X,
1250Y &amp; Z are zero, there is only Gaussian broadening and the total broadening
1251is exactly the same as the Gaussian so the blue curve hides the red one. <o:p></o:p></span></p>
1252
1253<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1254style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
1255mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span
1256style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1257style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Dashed
1258curves:</span></b><span style='font-size:14.0pt'> <span class=GramE>these
1259values are generated by U, V &amp; W and X, Y &amp; Z. Note that the broadening
1260from this instrument is significantly greater than the default</span> values. <o:p></o:p></span></p>
1261
1262<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1263style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
1264mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span
1265style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1266style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Plus signs
1267(points):</span></b><span style='font-size:14.0pt'> these are the widths for
1268the individual reflections unconstrained. Note that they agree well with the
1269fitted curves (dashed lines).<span style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
1270
1271<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1272
1273<p class=MsoNormal><i style='mso-bidi-font-style:normal'><span
1274style='font-size:14.0pt'>These profile terms are more than adequate for most
1275structural fitting problems, but it should be noted that these values are not
1276sufficient to obtain quantitative measurements of <span class=SpellE>microstrain</span>
1277and/or crystallite size. To obtain even better terms the instrument profile is
1278best determined by a Rietveld fit for (with a standard where <span
1279class=SpellE>microstrain</span> and size are known to be negligible or at least
1280have certified values) Those certified values should be set as input values and
1281not refined to allow U, V, W, X, and Y to be further refined. Ideally, in
1282addition to higher angle data, the sample would also have lower angle peaks and
1283SH/L can also be refined. <o:p></o:p></span></i></p>
1284
1285<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1286
1287<h1>Part 2: Test the Profile Parameters</h1>
1288
1289<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1290
1291<p class=MsoNormal><span style='font-size:14.0pt'>The obvious question will be
1292how well do these parameters fit the data? To test this, we can start a new
1293refinement using these parameters and see how well they do. <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<p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step
12982.1: Read in the Diffraction Data</span></span><span style='font-size:14.0pt'><o:p></o:p></span></p>
1299
1300<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1301
1302<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;
1303mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use
1304File/New Project to create an empty project. You can say <span class=GramE>Yes</span>
1305to the prompt to save the current project (No would not hurt.) As before, <span
1306class=GramE>use <b style='mso-bidi-font-weight:normal'>Import/Powder Data/from <span
1307class=SpellE>Brucker</span> RAW file</b> to read <span style='font-family:Courier'>file</span></span></span><span
1308style='font-size:14.0pt;font-family:Courier'> </span><span style='font-size:
130914.0pt;font-family:Courier;mso-bidi-font-family:"Menlo Regular";color:black;
1310mso-fareast-language:EN-US'>LaB6_Jan2018.raw</span><span style='font-size:14.0pt;
1311font-family:"Menlo Regular";color:black;mso-fareast-language:EN-US'> </span><span
1312style='font-size:14.0pt'>from the Tutorials <span class=SpellE>CWInstDemo</span>/data
1313directory (downloaded already from <a
1314href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
1315After selecting this file, answer yes to "Is this the file you want?"<o:p></o:p></span></p>
1316
1317<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1318
1319<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
13202.2: Select New Instrument Parameters<o:p></o:p></span></h3>
1321
1322<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1323
1324<p class=MsoNormal><span style='font-size:14.0pt'>The next dialog to appear is
1325titled, "Choose inst. <span class=SpellE>Param</span> file for LaB6_Jan2018.raw
1326Scan 1 unlike before, we do have profile terms to read, from the file created
1327in Step 10, above. Select the file written before (such as &lt;<span
1328class=SpellE><i style='mso-bidi-font-style:normal'>MyInstrument</i></span><i
1329style='mso-bidi-font-style:normal'>&gt;</i>20-<span class=GramE>70deg.instparm
1330)</span> and <b style='mso-bidi-font-weight:normal'>press OK</b>.<span
1331style="mso-spacerun:yes">&nbsp; </span>Note that you may need to change the
1332file filter to see files of <span class=GramE>type .<span class=SpellE>instparm</span></span>.
1333<o:p></o:p></span></p>
1334
1335<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1336
1337<p class=MsoNormal><span style='font-size:14.0pt'>At present, the instrument
1338type is not saved, so go to the Sample Parameters data tree item for the new
1339histogram and change the <b style='mso-bidi-font-weight:normal'>Diffractometer
1340type</b> from Debye-<span class=SpellE>Scherrer</span> <b style='mso-bidi-font-weight:
1341normal'>to Bragg-Brentano</b>.<o:p></o:p></span></p>
1342
1343<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1344
1345<p class=MsoNormal><span style='font-size:14.0pt'>(<span class=GramE>before</span>)<o:p></o:p></span></p>
1346
1347<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1348mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_24" o:spid="_x0000_i1048"
1349 type="#_x0000_t75" style='width:377pt;height:183pt;visibility:visible;
1350 mso-wrap-style:square'>
1351 <v:imagedata src="FindProfParamCW_files/image047.png" o:title=""/>
1352</v:shape><![endif]--><![if !vml]><img border=0 width=379 height=185
1353src="FindProfParamCW_files/image048.png" v:shapes="Picture_x0020_24"><![endif]></span><span
1354style='font-size:14.0pt'><o:p></o:p></span></p>
1355
1356<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1357
1358<p class=MsoNormal><span style='font-size:14.0pt'>(<span class=GramE>after</span>)<o:p></o:p></span></p>
1359
1360<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1361mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_25" o:spid="_x0000_i1049"
1362 type="#_x0000_t75" style='width:372pt;height:83pt;visibility:visible;
1363 mso-wrap-style:square'>
1364 <v:imagedata src="FindProfParamCW_files/image049.png" o:title=""/>
1365</v:shape><![endif]--><![if !vml]><img border=0 width=374 height=85
1366src="FindProfParamCW_files/image050.png" v:shapes="Picture_x0020_25"><![endif]></span><span
1367style='font-size:14.0pt'><o:p></o:p></span></p>
1368
1369<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
13702.3: Add Phase<o:p></o:p></span></h3>
1371
1372<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1373
1374<p class=MsoNormal><span style='font-size:14.0pt'>We will add a phase for <span
1375class=GramE>LaB6,</span> since this is a simple material we will input this by
1376hand rather than trying to import it. <b style='mso-bidi-font-weight:normal'>Use
1377Data/Add new phase</b> to create a new phase. <b style='mso-bidi-font-weight:
1378normal'>Enter any name</b> you choose, though LaB6 is a good choice and <b
1379style='mso-bidi-font-weight:normal'>press OK</b>. <o:p></o:p></span></p>
1380
1381<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1382
1383<p class=MsoNormal><span style='font-size:14.0pt'>The symmetry and cell need to
1384be edited on the new phase's General tab. <b style='mso-bidi-font-weight:normal'>Click
1385on the Space Group Button</b> (which defaults to P1) and <b style='mso-bidi-font-weight:
1386normal'>enter P m -3 m</b> (note use of spaces to separate symmetry axes
1387&#8211; though in this case since this is a standard setting, omitting the
1388spaces works too. <span class=GramE>The space group symmetry information is
1389displayed</span>, <span class=GramE><b style='mso-bidi-font-weight:normal'>click
1390OK</b></span>. <o:p></o:p></span></p>
1391
1392<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1393mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_26" o:spid="_x0000_i1050"
1394 type="#_x0000_t75" style='width:191pt;height:246pt;visibility:visible;
1395 mso-wrap-style:square'>
1396 <v:imagedata src="FindProfParamCW_files/image051.png" o:title=""/>
1397</v:shape><![endif]--><![if !vml]><img border=0 width=193 height=248
1398src="FindProfParamCW_files/image052.png" v:shapes="Picture_x0020_26"><![endif]></span><span
1399style='font-size:14.0pt'><o:p></o:p></span></p>
1400
1401<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1402
1403<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1404style='font-size:14.0pt'>Change the lattice constant</span></b><span
1405style='font-size:14.0pt'> (<i style='mso-bidi-font-style:normal'>a</i>) from
14061.0 to <b style='mso-bidi-font-weight:normal'>4.15689</b> A. (The value for SRM
1407660b)<o:p></o:p></span></p>
1408
1409<p class=MsoNormal><span style="mso-spacerun:yes">&nbsp;</span><span
1410style='font-size:14.0pt;mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1411 id="Picture_x0020_38" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:5in;
1412 height:135pt;visibility:visible;mso-wrap-style:square'>
1413 <v:imagedata src="FindProfParamCW_files/image053.png" o:title=""/>
1414</v:shape><![endif]--><![if !vml]><img border=0 width=362 height=137
1415src="FindProfParamCW_files/image054.png" v:shapes="Picture_x0020_38"><![endif]></span><span
1416style='font-size:14.0pt'><o:p></o:p></span></p>
1417
1418<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1419
1420<p class=MsoNormal><span style='font-size:14.0pt'>Finally add atoms to the
1421phase by <b style='mso-bidi-font-weight:normal'>clicking on the Atoms</b> <b
1422style='mso-bidi-font-weight:normal'>tab</b>. Use the <b style='mso-bidi-font-weight:
1423normal'>Edit Atoms/Append atom</b> menu item to insert an atom. A new atom is
1424included in the table.<o:p></o:p></span></p>
1425
1426<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1427mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_29" o:spid="_x0000_i1052"
1428 type="#_x0000_t75" style='width:505pt;height:71pt;visibility:visible;
1429 mso-wrap-style:square'>
1430 <v:imagedata src="FindProfParamCW_files/image055.png" o:title=""/>
1431</v:shape><![endif]--><![if !vml]><img border=0 width=507 height=73
1432src="FindProfParamCW_files/image056.png" v:shapes="Picture_x0020_29"><![endif]></span><span
1433style='font-size:14.0pt'><o:p></o:p></span></p>
1434
1435<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1436style='font-size:14.0pt'>Double-Click</span></b><span style='font-size:14.0pt'>
1437on the <b style='mso-bidi-font-weight:normal'>Type</b> value (H) and which
1438opens a periodic table window. Click on the <b style='mso-bidi-font-weight:
1439normal'>arrow next to La</b> to bring up a menu of the defined valences<o:p></o:p></span></p>
1440
1441<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1442mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_30" o:spid="_x0000_i1053"
1443 type="#_x0000_t75" style='width:94pt;height:106pt;visibility:visible;
1444 mso-wrap-style:square'>
1445 <v:imagedata src="FindProfParamCW_files/image057.png" o:title=""/>
1446</v:shape><![endif]--><![if !vml]><img border=0 width=96 height=108
1447src="FindProfParamCW_files/image058.png" v:shapes="Picture_x0020_30"><![endif]></span><span
1448style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
1449
1450<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1451style='font-size:14.0pt'>Select La</span></b><span style='font-size:14.0pt'>
1452(neutral atoms are usually preferred) from that pull-down and the period table
1453window closes. This atom is located at position 0,0,0 so no further editing is
1454needed. For completeness add the second by using the <b style='mso-bidi-font-weight:
1455normal'>Edit Atoms/Append atom</b> menu item again. <span class=GramE>to</span>
1456insert an atom. For the second atom, change the type to boron by <b
1457style='mso-bidi-font-weight:normal'>Double-Clicking</b> on the <b
1458style='mso-bidi-font-weight:normal'>Type</b> value (H) and selecting B (the
1459only choice) from the pull-down. The coordinates for this atom are
14600.1975,0.5,0.5 so the x, y and z values must be edited.<o:p></o:p></span></p>
1461
1462<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1463mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_31" o:spid="_x0000_i1054"
1464 type="#_x0000_t75" style='width:513pt;height:56pt;visibility:visible;
1465 mso-wrap-style:square'>
1466 <v:imagedata src="FindProfParamCW_files/image059.png" o:title=""/>
1467</v:shape><![endif]--><![if !vml]><img border=0 width=515 height=58
1468src="FindProfParamCW_files/image060.png" v:shapes="Picture_x0020_31"><![endif]></span><span
1469style='font-size:14.0pt'><o:p></o:p></span></p>
1470
1471<p class=MsoNormal><span style='font-size:14.0pt'>Note that the site
1472multiplicities indicate that the stoichiometry is La<sub>1</sub>B<sub>6</sub>,
1473as is expected.<o:p></o:p></span></p>
1474
1475<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1476
1477<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
14782.4: Link Histogram and Phase<o:p></o:p></span></h3>
1479
1480<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1481
1482<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1483style='font-size:14.0pt'>Click</span></b><span style='font-size:14.0pt'> on the
1484<b style='mso-bidi-font-weight:normal'>Data tab</b> for the phase. Note that
1485there are no associated histograms:<o:p></o:p></span></p>
1486
1487<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1488mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_35" o:spid="_x0000_i1055"
1489 type="#_x0000_t75" style='width:626pt;height:125pt;visibility:visible;
1490 mso-wrap-style:square'>
1491 <v:imagedata src="FindProfParamCW_files/image061.png" o:title=""/>
1492</v:shape><![endif]--><![if !vml]><img border=0 width=628 height=127
1493src="FindProfParamCW_files/image062.png" v:shapes="Picture_x0020_35"><![endif]></span><span
1494style='font-size:14.0pt'><o:p></o:p></span></p>
1495
1496<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1497
1498<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1499normal'>Edit Phase/Add Powder Histogram</b> menu command. <b style='mso-bidi-font-weight:
1500normal'>Select</b> the one histogram and <b style='mso-bidi-font-weight:normal'>press
1501OK</b>.<span style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
1502
1503<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1504mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_36" o:spid="_x0000_i1056"
1505 type="#_x0000_t75" style='width:250pt;height:190pt;visibility:visible;
1506 mso-wrap-style:square'>
1507 <v:imagedata src="FindProfParamCW_files/image063.png" o:title=""/>
1508</v:shape><![endif]--><![if !vml]><img border=0 width=252 height=192
1509src="FindProfParamCW_files/image064.png" v:shapes="Picture_x0020_36"><![endif]></span><span
1510style='font-size:14.0pt'><o:p></o:p></span></p>
1511
1512<p class=MsoNormal><span style='font-size:14.0pt'>Nothing needs to be changed of
1513the new parameters added here:<o:p></o:p></span></p>
1514
1515<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1516mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_37" o:spid="_x0000_i1057"
1517 type="#_x0000_t75" style='width:490pt;height:268pt;visibility:visible;
1518 mso-wrap-style:square'>
1519 <v:imagedata src="FindProfParamCW_files/image065.png" o:title=""/>
1520</v:shape><![endif]--><![if !vml]><img border=0 width=492 height=270
1521src="FindProfParamCW_files/image066.png" v:shapes="Picture_x0020_37"><![endif]></span><span
1522style='font-size:14.0pt'><o:p></o:p></span></p>
1523
1524<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1525
1526<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
15272.5: Refine Histogram Parameters<o:p></o:p></span></h3>
1528
1529<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1530
1531<p class=MsoNormal><span style='font-size:14.0pt'>We will first change a few
1532histogram parameters. For data tree item <b style='mso-bidi-font-weight:normal'>Limits
1533change <span class=SpellE>Tmin</span> to 20</b> degrees, as was done before in
1534step 3. <o:p></o:p></span></p>
1535
1536<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1537mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_32" o:spid="_x0000_i1058"
1538 type="#_x0000_t75" style='width:311pt;height:95pt;visibility:visible;
1539 mso-wrap-style:square'>
1540 <v:imagedata src="FindProfParamCW_files/image067.png" o:title=""/>
1541</v:shape><![endif]--><![if !vml]><img border=0 width=313 height=97
1542src="FindProfParamCW_files/image068.png" v:shapes="Picture_x0020_32"><![endif]></span><span
1543style='font-size:14.0pt'><o:p></o:p></span></p>
1544
1545<p class=MsoNormal><span style='font-size:14.0pt'>For data tree item <b
1546style='mso-bidi-font-weight:normal'>Background change </b>the Number of <span
1547class=SpellE><b style='mso-bidi-font-weight:normal'>coeff</b></span>. <span
1548class=GramE><b style='mso-bidi-font-weight:normal'>to</b></span><b
1549style='mso-bidi-font-weight:normal'> 6</b>, as was done before in step 8. <o:p></o:p></span></p>
1550
1551<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1552mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_33" o:spid="_x0000_i1059"
1553 type="#_x0000_t75" style='width:406pt;height:109pt;visibility:visible;
1554 mso-wrap-style:square'>
1555 <v:imagedata src="FindProfParamCW_files/image069.png" o:title=""/>
1556</v:shape><![endif]--><![if !vml]><img border=0 width=408 height=111
1557src="FindProfParamCW_files/image070.png" v:shapes="Picture_x0020_33"><![endif]></span><span
1558style='font-size:14.0pt'><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'>Note that the refinement flag
1563is on by default. We will <u>not refine</u> any of the Instrument parameters
1564but we will refine the <b style='mso-bidi-font-weight:normal'>histogram scale
1565factor (only)</b> on the <b style='mso-bidi-font-weight:normal'>Sample
1566Parameters</b>.<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_34" o:spid="_x0000_i1060"
1570 type="#_x0000_t75" style='width:391pt;height:177pt;visibility:visible;
1571 mso-wrap-style:square'>
1572 <v:imagedata src="FindProfParamCW_files/image071.png" o:title=""/>
1573</v:shape><![endif]--><![if !vml]><img border=0 width=393 height=179
1574src="FindProfParamCW_files/image072.png" v:shapes="Picture_x0020_34"><![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<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1580normal'>Calculate/Refine</b> menu item to start refinement.<span
1581style="mso-spacerun:yes">&nbsp; </span>The program will prompt requesting a
1582name for the <span class=GramE>newly-created</span> .<span class=SpellE>gpx</span>
1583file. <o:p></o:p></span></p>
1584
1585<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1586
1587<p class=MsoNormal><span style='font-size:14.0pt'>The fit is not very good. <b
1588style='mso-bidi-font-weight:normal'>Clicking</b> on the histogram's (<b
1589style='mso-bidi-font-weight:normal'>PWDR</b>) data tree item and zooming in
1590shows that the <span class=GramE>tick are</span> not well aligned with the
1591peaks. This is due to sample displacement. <o:p></o:p></span></p>
1592
1593<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1594mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_40" o:spid="_x0000_i1061"
1595 type="#_x0000_t75" style='width:419pt;height:309pt;visibility:visible;
1596 mso-wrap-style:square'>
1597 <v:imagedata src="FindProfParamCW_files/image073.png" o:title=""/>
1598</v:shape><![endif]--><![if !vml]><img border=0 width=421 height=311
1599src="FindProfParamCW_files/image074.png" v:shapes="Picture_x0020_40"><![endif]></span><span
1600style='font-size:14.0pt'><o:p></o:p></span></p>
1601
1602<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1603
1604<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
16052.6: Refine an additional Histogram Parameter<o:p></o:p></span></h3>
1606
1607<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1608
1609<p class=MsoNormal><span style='font-size:14.0pt'>The position of the sample is
1610never well determined in a Bragg-Brentano instrument, so the sample
1611displacement should always be varied. Click on <b style='mso-bidi-font-weight:
1612normal'>Sample Parameters </b>and turn on refinement of <b style='mso-bidi-font-weight:
1613normal'>Sample displacement</b>.<o:p></o:p></span></p>
1614
1615<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1616mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_41" o:spid="_x0000_i1062"
1617 type="#_x0000_t75" style='width:338pt;height:192pt;visibility:visible;
1618 mso-wrap-style:square'>
1619 <v:imagedata src="FindProfParamCW_files/image075.png" o:title=""/>
1620</v:shape><![endif]--><![if !vml]><img border=0 width=340 height=194
1621src="FindProfParamCW_files/image076.png" v:shapes="Picture_x0020_41"><![endif]></span><span
1622style='font-size:14.0pt'><o:p></o:p></span></p>
1623
1624<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1625
1626<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1627normal'>Calculate/Refine</b> menu item to start another refinement.<span
1628style="mso-spacerun:yes">&nbsp; </span>Significant improvement is seen and even
1629more if <b style='mso-bidi-font-weight:normal'>Calculate/Refine</b> is used a
1630second time. <o:p></o:p></span></p>
1631
1632<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1633mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_42" o:spid="_x0000_i1063"
1634 type="#_x0000_t75" style='width:425pt;height:315pt;visibility:visible;
1635 mso-wrap-style:square'>
1636 <v:imagedata src="FindProfParamCW_files/image077.png" o:title=""/>
1637</v:shape><![endif]--><![if !vml]><img border=0 width=427 height=317
1638src="FindProfParamCW_files/image078.png" v:shapes="Picture_x0020_42"><![endif]></span><span
1639style='font-size:14.0pt'><o:p></o:p></span></p>
1640
1641<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1642mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_43" o:spid="_x0000_i1064"
1643 type="#_x0000_t75" style='width:425pt;height:296pt;visibility:visible;
1644 mso-wrap-style:square'>
1645 <v:imagedata src="FindProfParamCW_files/image079.png" o:title=""/>
1646</v:shape><![endif]--><![if !vml]><img border=0 width=427 height=298
1647src="FindProfParamCW_files/image080.png" v:shapes="Picture_x0020_43"><![endif]></span><span
1648style='font-size:14.0pt'><o:p></o:p></span></p>
1649
1650<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
16512.6: Turn on Le Bail fitting<o:p></o:p></span></h3>
1652
1653<p class=MsoNormal><span style='font-size:14.0pt'>Part of the problem in the
1654fit is that the intensities are not well fit in the model. Rather than fitting
1655the few free structural parameters (x for B and <span class=SpellE>Uiso</span>
1656values), we will treat the intensities are arbitrary using Le Bail fitting. <span
1657class=GramE>This is done by clicking on the <b style='mso-bidi-font-weight:
1658normal'>Phase tree item</b></span> and the <b style='mso-bidi-font-weight:normal'>Data
1659tab</b> and <b style='mso-bidi-font-weight:normal'>setting</b> the <b
1660style='mso-bidi-font-weight:normal'>do <span class=SpellE>LeBail</span></b>
1661extraction flag.<o:p></o:p></span></p>
1662
1663<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1664mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_44" o:spid="_x0000_i1065"
1665 type="#_x0000_t75" style='width:469pt;height:97pt;visibility:visible;
1666 mso-wrap-style:square'>
1667 <v:imagedata src="FindProfParamCW_files/image081.png" o:title=""/>
1668</v:shape><![endif]--><![if !vml]><img border=0 width=471 height=99
1669src="FindProfParamCW_files/image082.png" v:shapes="Picture_x0020_44"><![endif]></span><span
1670style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
1671
1672<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1673
1674<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1675normal'>Calculate/Refine</b> menu item to start another refinement.<span
1676style="mso-spacerun:yes">&nbsp; </span>A warning message that "Steepest
1677Descents dominates" this is because a high degree of parameter correlation
1678occurs as the reflection intensities change. The fit does not improve very much
1679if <b style='mso-bidi-font-weight:normal'>Calculate/Refine</b> is used a second
1680time but the warning goes away. <o:p></o:p></span></p>
1681
1682<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></h3>
1683
1684<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
16852.7: Fit Lattice<o:p></o:p></span></h3>
1686
1687<p class=MsoNormal><span style='font-size:14.0pt'>While this should not be
1688needed for a standard, it is clear by looking at the plots that peaks are still
1689not quite line up. In a less dense sample it might be reasonable to refine the
1690sample transparency, but here the only reasonable parameter is to refine the
1691lattice. On the <b style='mso-bidi-font-weight:normal'>Phase</b>'s <b
1692style='mso-bidi-font-weight:normal'>General</b> tab press the <b
1693style='mso-bidi-font-weight:normal'>Refine unit cell</b> control.<o:p></o:p></span></p>
1694
1695<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1696mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_46" o:spid="_x0000_i1066"
1697 type="#_x0000_t75" style='width:354pt;height:129pt;visibility:visible;
1698 mso-wrap-style:square'>
1699 <v:imagedata src="FindProfParamCW_files/image083.png" o:title=""/>
1700</v:shape><![endif]--><![if !vml]><img border=0 width=356 height=131
1701src="FindProfParamCW_files/image084.png" v:shapes="Picture_x0020_46"><![endif]></span><span
1702style='font-size:14.0pt'><o:p></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 and the
1706positioning of the peaks improves significantly. <o:p></o:p></span></p>
1707
1708<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
17092.8: Fit <span class=SpellE>MicroStrain</span><o:p></o:p></span></h3>
1710
1711<p class=MsoNormal><span style='font-size:14.0pt'>The remaining major problem
1712is that we have not treated the sample broadening and LaB6 does have some <span
1713class=SpellE>microstrain</span>. That can be refined with the <b
1714style='mso-bidi-font-weight:normal'>Phase</b>'s <b style='mso-bidi-font-weight:
1715normal'>Data</b> tab with the <span class=SpellE>microstrain</span> control.<o:p></o:p></span></p>
1716
1717<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1718mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_45" o:spid="_x0000_i1067"
1719 type="#_x0000_t75" style='width:729pt;height:104pt;visibility:visible;
1720 mso-wrap-style:square'>
1721 <v:imagedata src="FindProfParamCW_files/image085.png" o:title=""/>
1722</v:shape><![endif]--><![if !vml]><img border=0 width=731 height=106
1723src="FindProfParamCW_files/image086.png" v:shapes="Picture_x0020_45"><![endif]></span><span
1724style='font-size:14.0pt'><o:p></o:p></span></p>
1725
1726<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1727
1728<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1729normal'>Calculate/Refine</b> menu item to start another refinement. A second
1730refinement cycle brings the <span class=SpellE>Rw</span> to circa 5.8%. The fit
1731improves dramatically and <span class=SpellE>microstrain</span> refines to a
1732non-physical negative value. This is because our somewhat na•ve approach above
1733assumed no sample broadening. <o:p></o:p></span></p>
1734
1735<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1736
1737<p class=MsoNormal><i style='mso-bidi-font-style:normal'><span
1738style='font-size:14.0pt'>This shows why if you are planning to measure <span
1739class=SpellE>microstrain</span> and/or crystallite size quantitatively, you
1740should determine instrument profile using a Rietveld fit with a standard with known
1741values for the <span class=SpellE>microstrain</span> and size. Fix the size and
1742<span class=SpellE>microstrain</span> to the known values when fitting the data
1743from the standard. <o:p></o:p></span></i></p>
1744
1745<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
17462.9: Additional Parameters<o:p></o:p></span></h3>
1747
1748<p class=MsoNormal><span style='font-size:14.0pt'>For these data, it appears
1749the ratio of Kalpha1 and Kalpha2 is not exactly the theoretical value of 0.5.
1750This can happen due to monochromator tuning. Allowing this to shift slightly by
1751including brings the <span class=SpellE>Rw</span> to circa 4.9%.<o:p></o:p></span></p>
1752
1753<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1754mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47" o:spid="_x0000_i1068"
1755 type="#_x0000_t75" style='width:277pt;height:88pt;visibility:visible;
1756 mso-wrap-style:square'>
1757 <v:imagedata src="FindProfParamCW_files/image087.png" o:title=""/>
1758</v:shape><![endif]--><![if !vml]><img border=0 width=279 height=90
1759src="FindProfParamCW_files/image088.png" v:shapes="Picture_x0020_47"><![endif]></span><span
1760style='font-size:14.0pt'><o:p></o:p></span></p>
1761
1762<p class=MsoNormal><span style='font-size:14.0pt'>The fit is quite good without
1763fitting the instrumental profile terms: <o:p></o:p></span></p>
1764
1765<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1766mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_49" o:spid="_x0000_i1069"
1767 type="#_x0000_t75" style='width:627pt;height:363pt;visibility:visible;
1768 mso-wrap-style:square'>
1769 <v:imagedata src="FindProfParamCW_files/image089.png" o:title=""/>
1770</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=365
1771src="FindProfParamCW_files/image090.png" v:shapes="Picture_x0020_49"><![endif]></span><span
1772style='font-size:14.0pt'><o:p></o:p></span></p>
1773
1774<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1775
1776<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
17772.10: Profile Term Quality Check<o:p></o:p></span></h3>
1778
1779<p class=MsoNormal><span style='font-size:14.0pt'>The quality of the profile
1780parameters we previously fit can be demonstrated by turning off refinement of
1781the <span class=SpellE>microstrain</span> term and refining the U, V, W and X
1782&amp; Y terms. This produces a small improvement in the fit (expected as one
1783fitting parameter as been replaced by 5), but the changes are very small, as
1784noted by the Instrument Parameter terms plot:<o:p></o:p></span></p>
1785
1786<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1787mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48" o:spid="_x0000_i1070"
1788 type="#_x0000_t75" style='width:531pt;height:395pt;visibility:visible;
1789 mso-wrap-style:square'>
1790 <v:imagedata src="FindProfParamCW_files/image091.png" o:title=""/>
1791</v:shape><![endif]--><![if !vml]><img border=0 width=533 height=397
1792src="FindProfParamCW_files/image092.png" v:shapes="Picture_x0020_48"><![endif]></span><span
1793style='font-size:14.0pt'><o:p></o:p></span></p>
1794
1795</div>
1796
1797</body>
1798
1799</html>
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