source: Tutorials/CWInstDemo/FindProfParamCW.htm @ 3354

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update profile params generation tutorial

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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 class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
716
717<p class=MsoNormal><span style='font-size:14.0pt'>The goal of this exercise is
718to determine approximate instrument profile parameters by a quick peak fit to a
719sample with a lab diffractometer. Ideally, one should use a material or mixture
720of materials that has peaks over the entire range where you collect data and
721use a material(s) that have negligible sample broadening (from crystallite size
722or <span class=SpellE>microstrain</span>). The NIST LaB<sub>6</sub> standards
723(SRM 660, 660a and 660b) are good choices for this, as it has very little
724sample broadening and a relatively small number of peaks over a wide angular
725range, although it would be good to have peaks starting somewhat lower in
7262theta. <o:p></o:p></span></p>
727
728<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
729
730<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
731style='font-size:14.0pt'>Note</span></b><span style='font-size:14.0pt'> that it
732is highly recommended to collect reference data to a much higher 2theta angle
733than here. What is done here serves as an example, and is sufficient only if
734one will never collect and use data above 70 degrees (unlikely!). <o:p></o:p></span></p>
735
736<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
737
738<p class=MsoNormal><span style='font-size:14.0pt'>To get started, create a new
739project in GSAS-II, either by starting the program fresh or using <b
740style='mso-bidi-font-weight:normal'>File/New Project</b>. <o:p></o:p></span></p>
741
742<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
743
744<p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step
7451: Read in the Diffraction Data</span></span><span style='font-size:14.0pt'><o:p></o:p></span></p>
746
747<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
748
749<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;
750mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use
751<b style='mso-bidi-font-weight:normal'>Import/Powder Data/from <span
752class=SpellE>Brucker</span> RAW file</b> to read </span><span style='font-size:
75314.0pt;font-family:Courier'>file </span><span style='font-size:14.0pt;
754font-family:Courier;mso-bidi-font-family:"Menlo Regular";color:black;
755mso-fareast-language:EN-US'>LaB6_Jan2018.raw</span><span style='font-size:14.0pt;
756font-family:"Menlo Regular";color:black;mso-fareast-language:EN-US'> </span><span
757style='font-size:14.0pt'>from the Tutorials <span class=SpellE>CWInstDemo</span>/data
758directory (download from <a
759href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
760After selecting this file, answer yes to ÒIs this the file you want?Ó<o:p></o:p></span></p>
761
762<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
763
764<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
7652: Select Default Instrument Parameters<o:p></o:p></span></h3>
766
767<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
768
769<p class=MsoNormal><span style='font-size:14.0pt'>The next dialog to appear is
770titled, ÒChoose inst. <span class=SpellE>Param</span> file for LaB6_Jan2018.raw
771Scan 1 (or Cancel for default)Ó since we do not have a set of parameters to
772read, we must use a default set. <b style='mso-bidi-font-weight:normal'>Press
773Cancel</b>.<o:p></o:p></span></p>
774
775<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
776
777<p class=MsoNormal><span style='font-size:14.0pt'>This raises the default <span
778class=SpellE>inst</span> <span class=SpellE>parms</span> dialog, as below<o:p></o:p></span></p>
779
780<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
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807
808<p class=MsoNormal><span style='font-size:14.0pt'>Here, <b style='mso-bidi-font-weight:
809normal'>choose the first option</b> for <span class=SpellE>CuKa</span> lab data
810(which is for a standard instrument with Kalpha1 and Kalpha2 radiation) and <b
811style='mso-bidi-font-weight:normal'>press OK</b>. A plot of the data will
812appear as below.<o:p></o:p></span></p>
813
814<p class=MsoNormal><span style='font-size:14.0pt'><span
815style="mso-spacerun:yes">&nbsp;</span></span><span style='font-size:14.0pt;
816mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2"
817 o:spid="_x0000_i1026" type="#_x0000_t75" style='width:310pt;height:229pt;
818 visibility:visible'>
819 <v:imagedata src="FindProfParamCW_files/image003.png" o:title=""/>
820</v:shape><![endif]--><![if !vml]><img border=0 width=312 height=231
821src="FindProfParamCW_files/image004.png" v:shapes="Picture_x0020_2"><![endif]></span><span
822style='font-size:14.0pt'><o:p></o:p></span></p>
823
824<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
825
826<p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step
8273: Change Data Range</span></span><span style='font-size:14.0pt'>. <o:p></o:p></span></p>
828
829<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
830
831<p class=MsoNormal><span style='font-size:14.0pt'>Note that the data begins at
83210 degrees, but the first peak is above 21 degrees, we can simplify the
833background fitting by changing the data limits. <b style='mso-bidi-font-weight:
834normal'>Click on the Limits</b> data tree item, and either change the <span
835class=SpellE>Tmin</span> value from 10 to 20 or in the plot <b
836style='mso-bidi-font-weight:normal'>ÒdragÓ the green line to the right</b> to
837approximately 20 degrees. <o:p></o:p></span></p>
838
839<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
840mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3" o:spid="_x0000_i1027"
841 type="#_x0000_t75" style='width:310pt;height:222pt;visibility:visible'>
842 <v:imagedata src="FindProfParamCW_files/image005.png" o:title=""/>
843</v:shape><![endif]--><![if !vml]><img border=0 width=312 height=224
844src="FindProfParamCW_files/image006.png" v:shapes="Picture_x0020_3"><![endif]></span><span
845style='font-size:14.0pt'><o:p></o:p></span></p>
846
847<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
848
849<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
8504: Add Peaks to Fit<o:p></o:p></span></h3>
851
852<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
853
854<p class=MsoNormal><span style='font-size:14.0pt'>To define peaks, <b
855style='mso-bidi-font-weight:normal'>click on the ÒPeak List</b>Ó data tree
856item. Note that as below, the peak list is initially empty. <o:p></o:p></span></p>
857
858<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
859mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4" o:spid="_x0000_i1028"
860 type="#_x0000_t75" style='width:370pt;height:238pt;visibility:visible'>
861 <v:imagedata src="FindProfParamCW_files/image007.png" o:title=""/>
862</v:shape><![endif]--><![if !vml]><img border=0 width=372 height=240
863src="FindProfParamCW_files/image008.png" v:shapes="Picture_x0020_4"><![endif]></span><span
864style='font-size:14.0pt'><o:p></o:p></span></p>
865
866<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
867
868<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
869style='font-size:14.0pt'>Move</span></b><span style='font-size:14.0pt'> the
870mouse to any of the data points close to the <b style='mso-bidi-font-weight:
871normal'>top of the first peak and click </b>the left mouse button. A line will
872be drawn through the peak and the position will be added to the peak table and
873a line marking this is added to the plot, as below. <o:p></o:p></span></p>
874
875<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
876mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5" o:spid="_x0000_i1029"
877 type="#_x0000_t75" style='width:319pt;height:267pt;visibility:visible'>
878 <v:imagedata src="FindProfParamCW_files/image009.png" o:title=""/>
879</v:shape><![endif]--><![if !vml]><img border=0 width=321 height=269
880src="FindProfParamCW_files/image010.png" v:shapes="Picture_x0020_5"><![endif]></span><span
881style='font-size:14.0pt'><o:p></o:p></span></p>
882
883<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
884
885<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
886style='font-size:14.0pt'>Repeat this for all 8 peaks</span></b><span
887style='font-size:14.0pt'> in the pattern. Note that if a peak is entered in the
888wrong place <span class=GramE>it can be moved by ÒdraggingÓ it with the mouse</span>,
889or use a right-click to delete it. Be careful to make sure two peaks are not
890entered in the same place by accident<span class=GramE>,.</span><o:p></o:p></span></p>
891
892<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
893mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6" o:spid="_x0000_i1030"
894 type="#_x0000_t75" style='width:333pt;height:251pt;visibility:visible'>
895 <v:imagedata src="FindProfParamCW_files/image011.png" o:title=""/>
896</v:shape><![endif]--><![if !vml]><img border=0 width=335 height=253
897src="FindProfParamCW_files/image012.png" v:shapes="Picture_x0020_6"><![endif]><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'>The peak table appears as:</span><span style='font-size:14.0pt'><o:p></o:p></span></p>
901
902<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
903mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7" o:spid="_x0000_i1031"
904 type="#_x0000_t75" style='width:523pt;height:218pt;visibility:visible'>
905 <v:imagedata src="FindProfParamCW_files/image013.png" o:title=""/>
906</v:shape><![endif]--><![if !vml]><img border=0 width=525 height=220
907src="FindProfParamCW_files/image014.png" v:shapes="Picture_x0020_7"><![endif]></span><span
908style='font-size:14.0pt'><o:p></o:p></span></p>
909
910<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
911
912<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
9135: Refine Peak Areas<o:p></o:p></span></h3>
914
915<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
916
917<p class=MsoNormal><span style='font-size:14.0pt'>By default, the peak
918intensities <span class=GramE>are flagged as to be varied</span>, but not any of
919the other parameters. It is wise to refine them all, but we want to make sure
920the parameters have a chance to converge one step at a time and we should start
921with only the intensities.<span style="mso-spacerun:yes">&nbsp; </span>Use the <b
922style='mso-bidi-font-weight:normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b>
923menu item to perform a peak refinement. You will be asked for a name to save
924the project (enter a name such as <span class=SpellE>peakfit.gpx</span> and
925press Save). The peaks are then fit, here optimizing only the intensity values.
926The console window shows the details of the refinement:<o:p></o:p></span></p>
927
928<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
929
930<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
931mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8" o:spid="_x0000_i1032"
932 type="#_x0000_t75" style='width:475pt;height:178pt;visibility:visible'>
933 <v:imagedata src="FindProfParamCW_files/image015.png" o:title=""/>
934</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=180
935src="FindProfParamCW_files/image016.png" v:shapes="Picture_x0020_8"><![endif]></span><span
936style='font-size:14.0pt'><o:p></o:p></span></p>
937
938<p class=MsoNormal><span style='font-size:14.0pt'>The warning at the end is because
939the default peak parameters describe a peak shape that is significantly sharper
940than what is actually present for these data; the step size is actually fine.
941This warning will later go away, but if it did not this would indicate that it
942would be better to recollect the data with a step size decreased by a factor of
9433-4. <o:p></o:p></span></p>
944
945<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
946
947<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
9486: Refine peak areas and heights<o:p></o:p></span></h3>
949
950<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
951
952<p class=MsoNormal><span style='font-size:14.0pt'>In the peak list window, <b
953style='mso-bidi-font-weight:normal'>double click in the refine heading for the
954peak position</b> <span class=GramE>flags,</span> this will bring up a dialog
955that allows all peak positions to be varied. <o:p></o:p></span></p>
956
957<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
958mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9" o:spid="_x0000_i1033"
959 type="#_x0000_t75" style='width:158pt;height:123pt;visibility:visible'>
960 <v:imagedata src="FindProfParamCW_files/image017.png" o:title=""/>
961</v:shape><![endif]--><![if !vml]><img border=0 width=160 height=125
962src="FindProfParamCW_files/image018.png" v:shapes="Picture_x0020_9"><![endif]></span><span
963style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
964
965<p class=MsoNormal><span style='font-size:14.0pt'>Select Òvary allÓ and press
966OK. Now all peak positions and areas will be refined.<o:p></o:p></span></p>
967
968<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
969mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1034"
970 type="#_x0000_t75" style='width:514pt;height:217pt;visibility:visible'>
971 <v:imagedata src="FindProfParamCW_files/image019.png" o:title=""/>
972</v:shape><![endif]--><![if !vml]><img border=0 width=516 height=219
973src="FindProfParamCW_files/image020.png" v:shapes="Picture_x0020_10"><![endif]></span><span
974style='font-size:14.0pt'><o:p></o:p></span></p>
975
976<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
977normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b> menu item to start
978peak refinement.<o:p></o:p></span></p>
979
980<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
981
982<p class=MsoNormal><span style='font-size:14.0pt'>The fit improves
983significantly, as below, but further improvements are needed. <o:p></o:p></span></p>
984
985<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
986mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11" o:spid="_x0000_i1035"
987 type="#_x0000_t75" style='width:258pt;height:187pt;visibility:visible'>
988 <v:imagedata src="FindProfParamCW_files/image021.png" o:title=""/>
989</v:shape><![endif]--><![if !vml]><img border=0 width=260 height=189
990src="FindProfParamCW_files/image022.png" v:shapes="Picture_x0020_11"><![endif]></span><span
991style='font-size:14.0pt'><o:p></o:p></span></p>
992
993<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
994
995<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
9967: Refine peak areas, heights and widths (optional)<o:p></o:p></span></h3>
997
998<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
999
1000<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1001style='font-size:14.0pt'>Double-Click</span></b><span style='font-size:14.0pt'>
1002on the refine headings for the <b style='mso-bidi-font-weight:normal'>sigma</b>
1003(Gaussian width) and <b style='mso-bidi-font-weight:normal'>gamma</b>
1004(Lorentzian width) parameters so that all parameters can be refined. Use the <b
1005style='mso-bidi-font-weight:normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b>
1006menu item to start peak refinement. The results in the console window are as
1007below.<span style="mso-spacerun:yes">&nbsp; </span>This is being done here just
1008to see how the individual peaks vary before we fit them with a parametric
1009equation. This step is not necessary, but provides a useful graphical reference
1010to look for any anomalous peaks that one might not want to use.<span
1011style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
1012
1013<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1014
1015<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1016 id="_x0000_i1036" type="#_x0000_t75" style='width:6in;height:2in'>
1017 <v:imagedata src="FindProfParamCW_files/image023.png" o:title=""/>
1018</v:shape><![endif]--><![if !vml]><img border=0 width=434 height=146
1019src="FindProfParamCW_files/image024.png" v:shapes="_x0000_i1036"><![endif]><o:p></o:p></span></p>
1020
1021<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1022
1023<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
10248: Add more Background terms<o:p></o:p></span></h3>
1025
1026<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1027
1028<p class=MsoNormal><span style='font-size:14.0pt'>Use the zoom feature
1029(magnifying glass) to draw a box around the low intensity data<o:p></o:p></span></p>
1030
1031<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1032
1033<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1034 id="_x0000_i1037" type="#_x0000_t75" style='width:441pt;height:180pt'>
1035 <v:imagedata src="FindProfParamCW_files/image025.png" o:title="fig"/>
1036</v:shape><![endif]--><![if !vml]><img border=0 width=443 height=182
1037src="FindProfParamCW_files/image026.png" v:shapes="_x0000_i1037"><![endif]><o:p></o:p></span></p>
1038
1039<p class=MsoNormal><span style='font-size:14.0pt'>Looking at the plot (see
1040below<span class=GramE>),</span> makes it clear that the background is not well
1041fit. Adding more background terms will fix this. <o:p></o:p></span></p>
1042
1043<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1044 id="_x0000_i1038" type="#_x0000_t75" style='width:431pt;height:324pt'>
1045 <v:imagedata src="FindProfParamCW_files/image027.png" o:title=""/>
1046</v:shape><![endif]--><![if !vml]><img border=0 width=433 height=326
1047src="FindProfParamCW_files/image028.png" v:shapes="_x0000_i1038"><![endif]><o:p></o:p></span></p>
1048
1049<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1050
1051<p class=MsoNormal><span style='font-size:14.0pt'>Select the <b
1052style='mso-bidi-font-weight:normal'>Background</b> tree item and change the <b
1053style='mso-bidi-font-weight:normal'>number of coefficients to 6</b>, as shown
1054below. <o:p></o:p></span></p>
1055
1056<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1057 id="_x0000_i1039" type="#_x0000_t75" style='width:553pt;height:231pt'>
1058 <v:imagedata src="FindProfParamCW_files/image029.png" o:title=""/>
1059</v:shape><![endif]--><![if !vml]><img border=0 width=555 height=233
1060src="FindProfParamCW_files/image030.png" v:shapes="_x0000_i1039"><![endif]><o:p></o:p></span></p>
1061
1062<p class=MsoNormal><span style='font-size:14.0pt'>Then return to the <b
1063style='mso-bidi-font-weight:normal'>Peak List</b> data tree item and use the <b
1064style='mso-bidi-font-weight:normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b>
1065menu item to perform a peak refinement. At this point it is instructive to
1066click on the <b style='mso-bidi-font-weight:normal'>Instrument Parameters</b>
1067data tree item to see a plot of peak widths:<o:p></o:p></span></p>
1068
1069<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1070 id="_x0000_i1040" type="#_x0000_t75" style='width:457pt;height:374pt'>
1071 <v:imagedata src="FindProfParamCW_files/image031.png" o:title=""/>
1072</v:shape><![endif]--><![if !vml]><img border=0 width=459 height=376
1073src="FindProfParamCW_files/image032.png" v:shapes="_x0000_i1040"><![endif]><o:p></o:p></span></p>
1074
1075<p class=MsoNormal><span style='font-size:14.0pt'>Note that the solid curves
1076here are plots of the profile coefficients from the default instrument
1077parameters (which are unimportant here), but the fits for the individual peaks
1078are shown (in units of Q/delta-Q <span class=SpellE>vs</span> Q), with
1079Lorentzian widths (gamma) in green, Gaussian widths (sigma) in red and their
1080convolution (total broadening) in blue. <o:p></o:p></span></p>
1081
1082<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1083
1084<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
10859: Refine Profile Parameters<o:p></o:p></span></h3>
1086
1087<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1088
1089<p class=MsoNormal><span style='font-size:14.0pt'>Now, select the profile terms
1090to be <b style='mso-bidi-font-weight:normal'>refine</b>d. Use <b
1091style='mso-bidi-font-weight:normal'>Gaussian U, V, &amp; W and Lorentzian X
1092&amp; Y</b> (note that Z, which provides constant broadening, independent of Q,
1093is provided as an option, but is rarely if ever needed.)<o:p></o:p></span></p>
1094
1095<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1096 id="_x0000_i1041" type="#_x0000_t75" style='width:505pt;height:263pt'>
1097 <v:imagedata src="FindProfParamCW_files/image033.png" o:title=""/>
1098</v:shape><![endif]--><![if !vml]><img border=0 width=507 height=265
1099src="FindProfParamCW_files/image034.png" v:shapes="_x0000_i1041"><![endif]><o:p></o:p></span></p>
1100
1101<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1102
1103<p class=MsoNormal><span style='font-size:14.0pt'>Note that these U, V &amp; W
1104values will be used to set the Gaussian peak widths for those peaks where sigma
1105is not being refined and likewise X, Y &amp; Z will be used to determine the
1106Lorentzian widths where gamma is not refined for that peak. If we had any peaks
1107that were not consistent with the width of the others, we might choose to
1108continue to refine their sigma &amp; gamma values so they would not affect U, <span
1109class=GramE>V,É,</span> but here we will refine U, V, W, X &amp; Y against all
1110peaks. Select the <b style='mso-bidi-font-weight:normal'>Peak List data</b>
1111tree item and <b style='mso-bidi-font-weight:normal'>remove refinement of sigma
1112&amp; gamma</b> for all peaks by double-clicking on the refine column headers
1113for each and select ÒN &#8211; vary noneÓ so that the table appears as below:<o:p></o:p></span></p>
1114
1115<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1116 id="_x0000_i1042" type="#_x0000_t75" style='width:533pt;height:207pt'>
1117 <v:imagedata src="FindProfParamCW_files/image035.png" o:title=""/>
1118</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=209
1119src="FindProfParamCW_files/image036.png" v:shapes="_x0000_i1042"><![endif]><o:p></o:p></span></p>
1120
1121<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1122
1123<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1124normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b> menu item to perform
1125a peak refinement optimizing U, V, W, <span class=GramE>X</span> &amp; Y:<o:p></o:p></span></p>
1126
1127<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1128
1129<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1130 id="_x0000_i1043" type="#_x0000_t75" style='width:510pt;height:198pt'>
1131 <v:imagedata src="FindProfParamCW_files/image037.png" o:title=""/>
1132</v:shape><![endif]--><![if !vml]><img border=0 width=512 height=200
1133src="FindProfParamCW_files/image038.png" v:shapes="_x0000_i1043"><![endif]><o:p></o:p></span></p>
1134
1135<p class=MsoNormal><span style='font-size:14.0pt'>Note that the sigma and gamma
1136values are now computed from U, V, &amp; W and X &amp; Y, respectively. The
1137difference curve shows very small deviations.<o:p></o:p></span></p>
1138
1139<p class=MsoNormal><span style='font-size:14.0pt'><span
1140style="mso-spacerun:yes">&nbsp;</span><!--[if gte vml 1]><v:shape id="_x0000_i1044"
1141 type="#_x0000_t75" style='width:460pt;height:323pt'>
1142 <v:imagedata src="FindProfParamCW_files/image039.png" o:title=""/>
1143</v:shape><![endif]--><![if !vml]><img border=0 width=462 height=325
1144src="FindProfParamCW_files/image040.png" v:shapes="_x0000_i1044"><![endif]><o:p></o:p></span></p>
1145
1146<p class=MsoNormal><span style='font-size:14.0pt'>Note that the background is
1147also quite well fit now. <o:p></o:p></span></p>
1148
1149<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
115010: Save the Profile Parameters<o:p></o:p></span></h3>
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'>So that we can use these
1155profile terms as the starting point for a future refinement, <b
1156style='mso-bidi-font-weight:normal'>save the profile terms</b> to a file by
1157clicking on the <b style='mso-bidi-font-weight:normal'>Instrumental Parameters</b>
1158data tree item and use the <b style='mso-bidi-font-weight:normal'>Operations/Save
1159Profile</b> menu command. Give the file a name that will be helpful for future
1160use (&lt;<span class=SpellE><i style='mso-bidi-font-style:normal'>MyInstrument</i></span><i
1161style='mso-bidi-font-style:normal'>&gt;</i>20-70deg.instparm might be good) and
1162put this file in the directory(s) where you will keep your data files. <o:p></o:p></span></p>
1163
1164<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1165
1166<p class=MsoNormal><span style='font-size:14.0pt'>Clicking on the Instrument
1167Parameters data tree item will show the peak widths from U, V, W, X &amp; Y,
1168and also the individual peak widths generated from those values (not very
1169useful). For a more useful plot we refining the individual peak widths
1170independently again, as shown in the next section. <o:p></o:p></span></p>
1171
1172<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
117311: Plot Profile Parameters with Individual Peak Widths (optional)<o:p></o:p></span></h3>
1174
1175<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1176
1177<p class=MsoNormal><span style='font-size:14.0pt'>First we <b style='mso-bidi-font-weight:
1178normal'>stop refining U, V, W, <span class=GramE>X</span> &amp; Y</b> by
1179clicking on <b style='mso-bidi-font-weight:normal'>Instrumental Parameters</b>
1180data tree item and turning the refinement flags off. <o:p></o:p></span></p>
1181
1182<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1183 id="_x0000_i1045" type="#_x0000_t75" style='width:393pt;height:254pt'>
1184 <v:imagedata src="FindProfParamCW_files/image041.png" o:title=""/>
1185</v:shape><![endif]--><![if !vml]><img border=0 width=395 height=256
1186src="FindProfParamCW_files/image042.png" v:shapes="_x0000_i1045"><![endif]><o:p></o:p></span></p>
1187
1188<p class=MsoNormal><span style='font-size:14.0pt'>In the <b style='mso-bidi-font-weight:
1189normal'>Peak List</b> data tree item, turn on<b style='mso-bidi-font-weight:
1190normal'> refine</b>ment of<b style='mso-bidi-font-weight:normal'> all
1191individual peak widths</b> (as we did in Step 7)<o:p></o:p></span></p>
1192
1193<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1194 id="_x0000_i1046" type="#_x0000_t75" style='width:545pt;height:195pt'>
1195 <v:imagedata src="FindProfParamCW_files/image043.png" o:title=""/>
1196</v:shape><![endif]--><![if !vml]><img border=0 width=547 height=197
1197src="FindProfParamCW_files/image044.png" v:shapes="_x0000_i1046"><![endif]><o:p></o:p></span></p>
1198
1199<p class=MsoNormal><span class=GramE><span style='font-size:14.0pt'>and</span></span><span
1200style='font-size:14.0pt'> use the <b style='mso-bidi-font-weight:normal'>Peak
1201Fitting/<span class=SpellE>Peakfit</span></b> menu item to perform a peak
1202refinement optimizing individual peak widths, as before. Returning to the <b
1203style='mso-bidi-font-weight:normal'>Instrumental Parameters</b> data tree item
1204provides this plot:<o:p></o:p></span></p>
1205
1206<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1207
1208<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
1209 id="_x0000_i1047" type="#_x0000_t75" style='width:537pt;height:426pt'>
1210 <v:imagedata src="FindProfParamCW_files/image045.png" o:title=""/>
1211</v:shape><![endif]--><![if !vml]><img border=0 width=539 height=428
1212src="FindProfParamCW_files/image046.png" v:shapes="_x0000_i1047"><![endif]><o:p></o:p></span></p>
1213
1214<p class=MsoNormal><span style='font-size:14.0pt'>The displayed lines and
1215points are as follows, where Lorentzian widths are shown in green, Gaussian
1216widths are in red and their convolution (total broadening) is shown in blue: <o:p></o:p></span></p>
1217
1218<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1219style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
1220mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span
1221style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1222style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Solid curves</span></b><span
1223style='font-size:14.0pt'>: profile terms from original instrument parameter
1224file (here the <span class=SpellE>CuKa</span> lab data defaults). Note since X,
1225Y &amp; Z are zero, there is only Gaussian broadening and the total broadening
1226is exactly the same as the Gaussian so the blue curve hides the red one. <o:p></o:p></span></p>
1227
1228<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1229style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
1230mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span
1231style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1232style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Dashed
1233curves:</span></b><span style='font-size:14.0pt'> <span class=GramE>these
1234values are generated by U, V &amp; W and X, Y &amp; Z. Note that the broadening
1235from this instrument is significantly greater than the default</span> values. <o:p></o:p></span></p>
1236
1237<p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1238style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
1239mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span
1240style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1241style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Plus signs (points):</span></b><span
1242style='font-size:14.0pt'> these are the widths for the individual reflections
1243unconstrained. Note that they agree well with the fitted curves (dashed
1244lines).<span style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
1245
1246<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1247
1248<p class=MsoNormal><i style='mso-bidi-font-style:normal'><span
1249style='font-size:14.0pt'>These profile terms are more than adequate for most structural
1250fitting problems, but it should be noted that these values are not sufficient
1251to obtain quantitative measurements of <span class=SpellE>microstrain</span> and/or
1252crystallite size. To obtain even better terms the instrument profile is best
1253determined by a Rietveld fit for (with a standard where <span class=SpellE>microstrain</span>
1254and size are known to be negligible or at least have certified values) Those certified
1255values should be set as input values and not refined to allow U, V, W, X, and Y
1256to be further refined. Ideally, in addition to higher angle data, the sample would
1257also have lower angle peaks and SH/L can also be refined. <o:p></o:p></span></i></p>
1258
1259<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1260
1261<h1>Part 2: Test the Profile Parameters</h1>
1262
1263<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1264
1265<p class=MsoNormal><span style='font-size:14.0pt'>The obvious question will be
1266how well do these parameters fit the data? To test this, we can start a new refinement
1267using these parameters and see how well they do. <o:p></o:p></span></p>
1268
1269<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1270
1271<p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step
12722.1: Read in the Diffraction Data</span></span><span style='font-size:14.0pt'><o:p></o:p></span></p>
1273
1274<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1275
1276<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;
1277mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use
1278File/New Project to create an empty project. You can say <span class=GramE>Yes</span>
1279to the prompt to save the current project (No would not hurt.) As before, <span
1280class=GramE>use <b style='mso-bidi-font-weight:normal'>Import/Powder Data/from <span
1281class=SpellE>Brucker</span> RAW file</b> to read <span style='font-family:Courier'>file</span></span></span><span
1282style='font-size:14.0pt;font-family:Courier'> </span><span style='font-size:
128314.0pt;font-family:Courier;mso-bidi-font-family:"Menlo Regular";color:black;
1284mso-fareast-language:EN-US'>LaB6_Jan2018.raw</span><span style='font-size:14.0pt;
1285font-family:"Menlo Regular";color:black;mso-fareast-language:EN-US'> </span><span
1286style='font-size:14.0pt'>from the Tutorials <span class=SpellE>CWInstDemo</span>/data
1287directory (downloaded already from <a
1288href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
1289After selecting this file, answer yes to ÒIs this the file you want?Ó<o:p></o:p></span></p>
1290
1291<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1292
1293<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
12942.2: Select New Instrument Parameters<o:p></o:p></span></h3>
1295
1296<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1297
1298<p class=MsoNormal><span style='font-size:14.0pt'>The next dialog to appear is
1299titled, ÒChoose inst. <span class=SpellE>Param</span> file for LaB6_Jan2018.raw
1300Scan 1 unlike before, we do have profile terms to read, from the file created
1301in Step 10, above. Select the file written before (such as &lt;<span
1302class=SpellE><i style='mso-bidi-font-style:normal'>MyInstrument</i></span><i
1303style='mso-bidi-font-style:normal'>&gt;</i>20-<span class=GramE>70deg.instparm )</span>
1304and <b style='mso-bidi-font-weight:normal'>press OK</b>. <span
1305style="mso-spacerun:yes">&nbsp;</span>Note that you may need to change the file
1306filter to see files of <span class=GramE>type .<span class=SpellE>instparm</span></span>.
1307<o:p></o:p></span></p>
1308
1309<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1310
1311<p class=MsoNormal><span style='font-size:14.0pt'>At present, the instrument
1312type is not saved, so go to the Sample Parameters data tree item for the new
1313histogram and change the <b style='mso-bidi-font-weight:normal'>Diffractometer
1314type</b> from Debye-<span class=SpellE>Scherrer</span> <b style='mso-bidi-font-weight:
1315normal'>to Bragg-Brentano</b>.<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<p class=MsoNormal><span style='font-size:14.0pt'>(<span class=GramE>before</span>)<o:p></o:p></span></p>
1320
1321<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1322mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_24" o:spid="_x0000_i1070"
1323 type="#_x0000_t75" style='width:377pt;height:183pt;visibility:visible;
1324 mso-wrap-style:square'>
1325 <v:imagedata src="FindProfParamCW_files/image047.png" o:title=""/>
1326</v:shape><![endif]--><![if !vml]><img border=0 width=379 height=185
1327src="FindProfParamCW_files/image048.png" v:shapes="Picture_x0020_24"><![endif]></span><span
1328style='font-size:14.0pt'><o:p></o:p></span></p>
1329
1330<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1331
1332<p class=MsoNormal><span style='font-size:14.0pt'>(<span class=GramE>after</span>)<o:p></o:p></span></p>
1333
1334<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1335mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_25" o:spid="_x0000_i1069"
1336 type="#_x0000_t75" style='width:372pt;height:83pt;visibility:visible;
1337 mso-wrap-style:square'>
1338 <v:imagedata src="FindProfParamCW_files/image049.png" o:title=""/>
1339</v:shape><![endif]--><![if !vml]><img border=0 width=374 height=85
1340src="FindProfParamCW_files/image050.png" v:shapes="Picture_x0020_25"><![endif]></span><span
1341style='font-size:14.0pt'><o:p></o:p></span></p>
1342
1343<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.3:
1344Add Phase<o:p></o:p></span></h3>
1345
1346<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1347
1348<p class=MsoNormal><span style='font-size:14.0pt'>We will add a phase for <span
1349class=GramE>LaB6,</span> since this is a simple material we will input this by
1350hand rather than trying to import it. <b style='mso-bidi-font-weight:normal'>Use
1351Data/Add new phase</b> to create a new phase. <b style='mso-bidi-font-weight:
1352normal'>Enter any name</b> you choose, though LaB6 is a good choice and <b
1353style='mso-bidi-font-weight:normal'>press OK</b>. <o:p></o:p></span></p>
1354
1355<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1356
1357<p class=MsoNormal><span style='font-size:14.0pt'>The symmetry and cell need to
1358be edited on the new phaseÕs General tab. <b style='mso-bidi-font-weight:normal'>Click
1359on the Space Group Button</b> (which defaults to P1) and <b style='mso-bidi-font-weight:
1360normal'>enter P m -3 m</b> (note use of spaces to separate symmetry axes &#8211;
1361though in this case since this is a standard setting, omitting the spaces works
1362too. <span class=GramE>The space group symmetry information is displayed</span>,
1363<span class=GramE><b style='mso-bidi-font-weight:normal'>click OK</b></span>. <o:p></o:p></span></p>
1364
1365<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1366mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_26" o:spid="_x0000_i1068"
1367 type="#_x0000_t75" style='width:191pt;height:246pt;visibility:visible;
1368 mso-wrap-style:square'>
1369 <v:imagedata src="FindProfParamCW_files/image051.png" o:title=""/>
1370</v:shape><![endif]--><![if !vml]><img border=0 width=193 height=248
1371src="FindProfParamCW_files/image052.png" v:shapes="Picture_x0020_26"><![endif]></span><span
1372style='font-size:14.0pt'><o:p></o:p></span></p>
1373
1374<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1375
1376<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1377style='font-size:14.0pt'>Change the lattice constant</span></b><span
1378style='font-size:14.0pt'> (<i style='mso-bidi-font-style:normal'>a</i>) from
13791.0 to <b style='mso-bidi-font-weight:normal'>4.15689</b> A. (The value for SRM
1380660b)<o:p></o:p></span></p>
1381
1382<p class=MsoNormal><span style="mso-spacerun:yes">&nbsp;</span><span
1383style='font-size:14.0pt;mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1384 id="Picture_x0020_38" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:5in;
1385 height:135pt;visibility:visible;mso-wrap-style:square'>
1386 <v:imagedata src="FindProfParamCW_files/image053.png" o:title=""/>
1387</v:shape><![endif]--><![if !vml]><img border=0 width=362 height=137
1388src="FindProfParamCW_files/image054.png" v:shapes="Picture_x0020_38"><![endif]></span><span
1389style='font-size:14.0pt'><o:p></o:p></span></p>
1390
1391<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1392
1393<p class=MsoNormal><span style='font-size:14.0pt'>Finally add atoms to the
1394phase by <b style='mso-bidi-font-weight:normal'>clicking on the Atoms</b> <b
1395style='mso-bidi-font-weight:normal'>tab</b>. Use the <b style='mso-bidi-font-weight:
1396normal'>Edit Atoms/Append atom</b> menu item to insert an atom. A new atom is
1397included in the table.<o:p></o:p></span></p>
1398
1399<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1400mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_29" o:spid="_x0000_i1066"
1401 type="#_x0000_t75" style='width:505pt;height:71pt;visibility:visible;
1402 mso-wrap-style:square'>
1403 <v:imagedata src="FindProfParamCW_files/image055.png" o:title=""/>
1404</v:shape><![endif]--><![if !vml]><img border=0 width=507 height=73
1405src="FindProfParamCW_files/image056.png" v:shapes="Picture_x0020_29"><![endif]></span><span
1406style='font-size:14.0pt'><o:p></o:p></span></p>
1407
1408<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1409style='font-size:14.0pt'>Double-Click</span></b><span style='font-size:14.0pt'>
1410on the <b style='mso-bidi-font-weight:normal'>Type</b> value (H) and which
1411opens a periodic table window. Click on the <b style='mso-bidi-font-weight:
1412normal'>arrow next to La</b> to bring up a menu of the defined valences<o:p></o:p></span></p>
1413
1414<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1415mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_30" o:spid="_x0000_i1065"
1416 type="#_x0000_t75" style='width:94pt;height:106pt;visibility:visible;
1417 mso-wrap-style:square'>
1418 <v:imagedata src="FindProfParamCW_files/image057.png" o:title=""/>
1419</v:shape><![endif]--><![if !vml]><img border=0 width=96 height=108
1420src="FindProfParamCW_files/image058.png" v:shapes="Picture_x0020_30"><![endif]></span><span
1421style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
1422
1423<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1424style='font-size:14.0pt'>Select La</span></b><span style='font-size:14.0pt'> (neutral
1425atoms are usually preferred) from that pull-down and the period table window
1426closes. This atom is located at position 0,0,0 so no further editing is needed.
1427For completeness add the second by using the <b style='mso-bidi-font-weight:
1428normal'>Edit Atoms/Append atom</b> menu item again. <span class=GramE>to</span>
1429insert an atom. For the second atom, change the type to boron by <b
1430style='mso-bidi-font-weight:normal'>Double-Clicking</b> on the <b
1431style='mso-bidi-font-weight:normal'>Type</b> value (H) and selecting B (the
1432only choice) from the pull-down. The coordinates for this atom are 0.1975,0.5,0.5
1433so the x, y and z values must be edited.<o:p></o:p></span></p>
1434
1435<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1436mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_31" o:spid="_x0000_i1064"
1437 type="#_x0000_t75" style='width:513pt;height:56pt;visibility:visible;
1438 mso-wrap-style:square'>
1439 <v:imagedata src="FindProfParamCW_files/image059.png" o:title=""/>
1440</v:shape><![endif]--><![if !vml]><img border=0 width=515 height=58
1441src="FindProfParamCW_files/image060.png" v:shapes="Picture_x0020_31"><![endif]></span><span
1442style='font-size:14.0pt'><o:p></o:p></span></p>
1443
1444<p class=MsoNormal><span style='font-size:14.0pt'>Note that the site multiplicities
1445indicate that the stoichiometry is La<sub>1</sub>B<sub>6</sub>, as is expected.<o:p></o:p></span></p>
1446
1447<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1448
1449<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.4:
1450Link Histogram and Phase<o:p></o:p></span></h3>
1451
1452<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1453
1454<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1455style='font-size:14.0pt'>Click</span></b><span style='font-size:14.0pt'> on the
1456<b style='mso-bidi-font-weight:normal'>Data tab</b> for the phase. Note that there
1457are no associated histograms:<o:p></o:p></span></p>
1458
1459<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1460mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_35" o:spid="_x0000_i1063"
1461 type="#_x0000_t75" style='width:626pt;height:125pt;visibility:visible;
1462 mso-wrap-style:square'>
1463 <v:imagedata src="FindProfParamCW_files/image061.png" o:title=""/>
1464</v:shape><![endif]--><![if !vml]><img border=0 width=628 height=127
1465src="FindProfParamCW_files/image062.png" v:shapes="Picture_x0020_35"><![endif]></span><span
1466style='font-size:14.0pt'><o:p></o:p></span></p>
1467
1468<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1469
1470<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1471normal'>Edit Phase/Add Powder Histogram</b> menu command. <b style='mso-bidi-font-weight:
1472normal'>Select</b> the one histogram and <b style='mso-bidi-font-weight:normal'>press
1473OK</b>. <span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
1474
1475<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1476mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_36" o:spid="_x0000_i1062"
1477 type="#_x0000_t75" style='width:250pt;height:190pt;visibility:visible;
1478 mso-wrap-style:square'>
1479 <v:imagedata src="FindProfParamCW_files/image063.png" o:title=""/>
1480</v:shape><![endif]--><![if !vml]><img border=0 width=252 height=192
1481src="FindProfParamCW_files/image064.png" v:shapes="Picture_x0020_36"><![endif]></span><span
1482style='font-size:14.0pt'><o:p></o:p></span></p>
1483
1484<p class=MsoNormal><span style='font-size:14.0pt'>Nothing needs to be changed
1485of the new parameters added here:<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_37" o:spid="_x0000_i1061"
1489 type="#_x0000_t75" style='width:490pt;height:268pt;visibility:visible;
1490 mso-wrap-style:square'>
1491 <v:imagedata src="FindProfParamCW_files/image065.png" o:title=""/>
1492</v:shape><![endif]--><![if !vml]><img border=0 width=492 height=270
1493src="FindProfParamCW_files/image066.png" v:shapes="Picture_x0020_37"><![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<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.5:
1499Refine Histogram Parameters<o:p></o:p></span></h3>
1500
1501<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1502
1503<p class=MsoNormal><span style='font-size:14.0pt'>We will first change a few
1504histogram parameters. For data tree item <b style='mso-bidi-font-weight:normal'>Limits
1505change <span class=SpellE>Tmin</span> to 20</b> degrees, as was done before in
1506step 3. <o:p></o:p></span></p>
1507
1508<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1509mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_32" o:spid="_x0000_i1060"
1510 type="#_x0000_t75" style='width:311pt;height:95pt;visibility:visible;
1511 mso-wrap-style:square'>
1512 <v:imagedata src="FindProfParamCW_files/image067.png" o:title=""/>
1513</v:shape><![endif]--><![if !vml]><img border=0 width=313 height=97
1514src="FindProfParamCW_files/image068.png" v:shapes="Picture_x0020_32"><![endif]></span><span
1515style='font-size:14.0pt'><o:p></o:p></span></p>
1516
1517<p class=MsoNormal><span style='font-size:14.0pt'>For data tree item <b
1518style='mso-bidi-font-weight:normal'>Background change </b>the Number of <span
1519class=SpellE><b style='mso-bidi-font-weight:normal'>coeff</b></span>. <span
1520class=GramE><b style='mso-bidi-font-weight:normal'>to</b></span><b
1521style='mso-bidi-font-weight:normal'> 6</b>, as was done before in step 8. <o:p></o:p></span></p>
1522
1523<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1524mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_33" o:spid="_x0000_i1059"
1525 type="#_x0000_t75" style='width:406pt;height:109pt;visibility:visible;
1526 mso-wrap-style:square'>
1527 <v:imagedata src="FindProfParamCW_files/image069.png" o:title=""/>
1528</v:shape><![endif]--><![if !vml]><img border=0 width=408 height=111
1529src="FindProfParamCW_files/image070.png" v:shapes="Picture_x0020_33"><![endif]></span><span
1530style='font-size:14.0pt'><o:p></o:p></span></p>
1531
1532<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1533
1534<p class=MsoNormal><span style='font-size:14.0pt'>Note that the refinement flag
1535is on by default. We will <u>not refine</u> any of the Instrument parameters
1536but we will refine the <b style='mso-bidi-font-weight:normal'>histogram scale
1537factor (only)</b> on the <b style='mso-bidi-font-weight:normal'>Sample Parameters</b>.<o:p></o:p></span></p>
1538
1539<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1540mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_34" o:spid="_x0000_i1058"
1541 type="#_x0000_t75" style='width:391pt;height:177pt;visibility:visible;
1542 mso-wrap-style:square'>
1543 <v:imagedata src="FindProfParamCW_files/image071.png" o:title=""/>
1544</v:shape><![endif]--><![if !vml]><img border=0 width=393 height=179
1545src="FindProfParamCW_files/image072.png" v:shapes="Picture_x0020_34"><![endif]></span><span
1546style='font-size:14.0pt'><o:p></o:p></span></p>
1547
1548<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1549
1550<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1551normal'>Calculate/Refine</b> menu item to start refinement.<span
1552style="mso-spacerun:yes">&nbsp; </span>The program will prompt requesting a
1553name for the <span class=GramE>newly-created</span> .<span class=SpellE>gpx</span>
1554file. <o:p></o:p></span></p>
1555
1556<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1557
1558<p class=MsoNormal><span style='font-size:14.0pt'>The fit is not very good. <b
1559style='mso-bidi-font-weight:normal'>Clicking</b> on the histogramÕs (<b
1560style='mso-bidi-font-weight:normal'>PWDR</b>) data tree item and zooming in
1561shows that the <span class=GramE>tick are</span> not well aligned with the
1562peaks. This is due to sample displacement. <o:p></o:p></span></p>
1563
1564<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1565mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_40" o:spid="_x0000_i1057"
1566 type="#_x0000_t75" style='width:419pt;height:309pt;visibility:visible;
1567 mso-wrap-style:square'>
1568 <v:imagedata src="FindProfParamCW_files/image073.png" o:title=""/>
1569</v:shape><![endif]--><![if !vml]><img border=0 width=421 height=311
1570src="FindProfParamCW_files/image074.png" v:shapes="Picture_x0020_40"><![endif]></span><span
1571style='font-size:14.0pt'><o:p></o:p></span></p>
1572
1573<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1574
1575<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.6:
1576Refine an additional Histogram Parameter<o:p></o:p></span></h3>
1577
1578<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1579
1580<p class=MsoNormal><span style='font-size:14.0pt'>The position of the sample is
1581never well determined in a Bragg-Brentano instrument, so the sample
1582displacement should always be varied. Click on <b style='mso-bidi-font-weight:
1583normal'>Sample Parameters </b>and turn on refinement of <b style='mso-bidi-font-weight:
1584normal'>Sample displacement</b>.<o:p></o:p></span></p>
1585
1586<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1587mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_41" o:spid="_x0000_i1056"
1588 type="#_x0000_t75" style='width:338pt;height:192pt;visibility:visible;
1589 mso-wrap-style:square'>
1590 <v:imagedata src="FindProfParamCW_files/image075.png" o:title=""/>
1591</v:shape><![endif]--><![if !vml]><img border=0 width=340 height=194
1592src="FindProfParamCW_files/image076.png" v:shapes="Picture_x0020_41"><![endif]></span><span
1593style='font-size:14.0pt'><o:p></o:p></span></p>
1594
1595<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1596
1597<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1598normal'>Calculate/Refine</b> menu item to start another refinement.<span
1599style="mso-spacerun:yes">&nbsp; </span>Significant improvement is seen and even
1600more if <b style='mso-bidi-font-weight:normal'>Calculate/Refine</b> is used a
1601second time. <o:p></o:p></span></p>
1602
1603<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1604mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_42" o:spid="_x0000_i1055"
1605 type="#_x0000_t75" style='width:425pt;height:315pt;visibility:visible;
1606 mso-wrap-style:square'>
1607 <v:imagedata src="FindProfParamCW_files/image077.png" o:title=""/>
1608</v:shape><![endif]--><![if !vml]><img border=0 width=427 height=317
1609src="FindProfParamCW_files/image078.png" v:shapes="Picture_x0020_42"><![endif]></span><span
1610style='font-size:14.0pt'><o:p></o:p></span></p>
1611
1612<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1613mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_43" o:spid="_x0000_i1054"
1614 type="#_x0000_t75" style='width:425pt;height:296pt;visibility:visible;
1615 mso-wrap-style:square'>
1616 <v:imagedata src="FindProfParamCW_files/image079.png" o:title=""/>
1617</v:shape><![endif]--><![if !vml]><img border=0 width=427 height=298
1618src="FindProfParamCW_files/image080.png" v:shapes="Picture_x0020_43"><![endif]></span><span
1619style='font-size:14.0pt'><o:p></o:p></span></p>
1620
1621<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.6:
1622Turn on Le Bail fitting<o:p></o:p></span></h3>
1623
1624<p class=MsoNormal><span style='font-size:14.0pt'>Part of the problem in the
1625fit is that the intensities are not well fit in the model. Rather than fitting
1626the few free structural parameters (x for B and <span class=SpellE>Uiso</span>
1627values), we will treat the intensities are arbitrary using Le Bail fitting. <span
1628class=GramE>This is done by clicking on the <b style='mso-bidi-font-weight:
1629normal'>Phase tree item</b></span> and the <b style='mso-bidi-font-weight:normal'>Data
1630tab</b> and <b style='mso-bidi-font-weight:normal'>setting</b> the <b
1631style='mso-bidi-font-weight:normal'>do <span class=SpellE>LeBail</span></b>
1632extraction flag.<o:p></o:p></span></p>
1633
1634<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1635mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_44" o:spid="_x0000_i1053"
1636 type="#_x0000_t75" style='width:469pt;height:97pt;visibility:visible;
1637 mso-wrap-style:square'>
1638 <v:imagedata src="FindProfParamCW_files/image081.png" o:title=""/>
1639</v:shape><![endif]--><![if !vml]><img border=0 width=471 height=99
1640src="FindProfParamCW_files/image082.png" v:shapes="Picture_x0020_44"><![endif]></span><span
1641style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
1642
1643<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1644
1645<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1646normal'>Calculate/Refine</b> menu item to start another refinement.<span
1647style="mso-spacerun:yes">&nbsp; </span>A warning message that ÒSteepest
1648Descents dominatesÓ this is because a high degree of parameter correlation
1649occurs as the reflection intensities change. The fit does not improve very much
1650if <b style='mso-bidi-font-weight:normal'>Calculate/Refine</b> is used a second
1651time but the warning goes away. <o:p></o:p></span></p>
1652
1653<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></h3>
1654
1655<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.7:
1656Fit Lattice<o:p></o:p></span></h3>
1657
1658<p class=MsoNormal><span style='font-size:14.0pt'>While this should not be
1659needed for a standard, it is clear by looking at the plots that peaks are still
1660not quite line up. In a less dense sample it might be reasonable to refine the
1661sample transparency, but here the only reasonable parameter is to refine the
1662lattice. On the <b style='mso-bidi-font-weight:normal'>Phase</b>Õs <b
1663style='mso-bidi-font-weight:normal'>General</b> tab press the <b
1664style='mso-bidi-font-weight:normal'>Refine unit cell</b> control.<o:p></o:p></span></p>
1665
1666<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1667mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_46" o:spid="_x0000_i1052"
1668 type="#_x0000_t75" style='width:354pt;height:129pt;visibility:visible;
1669 mso-wrap-style:square'>
1670 <v:imagedata src="FindProfParamCW_files/image083.png" o:title=""/>
1671</v:shape><![endif]--><![if !vml]><img border=0 width=356 height=131
1672src="FindProfParamCW_files/image084.png" v:shapes="Picture_x0020_46"><![endif]></span><span
1673style='font-size:14.0pt'><o:p></o:p></span></p>
1674
1675<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1676normal'>Calculate/Refine</b> menu item to start another refinement and the
1677positioning of the peaks improves significantly. <o:p></o:p></span></p>
1678
1679<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.8:
1680Fit <span class=SpellE>MicroStrain</span><o:p></o:p></span></h3>
1681
1682<p class=MsoNormal><span style='font-size:14.0pt'>The remaining major problem
1683is that we have not treated the sample broadening and LaB6 does have some <span
1684class=SpellE>microstrain</span>. That can be refined on <span class=GramE>the <span
1685style="mso-spacerun:yes">&nbsp;</span>s</span>. One is that can be refined with
1686the <b style='mso-bidi-font-weight:normal'>Phase</b>Õs <b style='mso-bidi-font-weight:
1687normal'>Data</b> tab with the <span class=SpellE>microstrain</span> control.<o:p></o:p></span></p>
1688
1689<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1690mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_45" o:spid="_x0000_i1051"
1691 type="#_x0000_t75" style='width:729pt;height:104pt;visibility:visible;
1692 mso-wrap-style:square'>
1693 <v:imagedata src="FindProfParamCW_files/image085.png" o:title=""/>
1694</v:shape><![endif]--><![if !vml]><img border=0 width=731 height=106
1695src="FindProfParamCW_files/image086.png" v:shapes="Picture_x0020_45"><![endif]></span><span
1696style='font-size:14.0pt'><o:p></o:p></span></p>
1697
1698<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1699
1700<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
1701normal'>Calculate/Refine</b> menu item to start another refinement. A second
1702refinement cycle brings the <span class=SpellE>Rw</span> to circa 5.8%. The fit
1703improves dramatically and <span class=SpellE>microstrain</span> refines to a
1704non-physical negative value. This is because our somewhat na•ve approach above
1705assumed no sample broadening. <o:p></o:p></span></p>
1706
1707<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1708
1709<p class=MsoNormal><i style='mso-bidi-font-style:normal'><span
1710style='font-size:14.0pt'>This shows why if determination of <span class=SpellE>microstrain</span>
1711and/or crystallite size broadening <span class=GramE>is intended to be measured</span>
1712quantitatively, the instrument profile is best determined by a Rietveld fit and
1713with fixed (known) values for the <span class=SpellE>microstrain</span> and
1714size in the standard. <o:p></o:p></span></i></p>
1715
1716<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.9:
1717Additional Parameters<o:p></o:p></span></h3>
1718
1719<p class=MsoNormal><span style='font-size:14.0pt'>For these data, it appears
1720the ratio of Kalpha1 and Kalpha2 is not exactly the theoretical value of 0.5.
1721This can happen due to monochromator tuning. Allowing this to shift slightly by
1722including brings the <span class=SpellE>Rw</span> to circa 4.9%.<o:p></o:p></span></p>
1723
1724<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1725mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47" o:spid="_x0000_i1050"
1726 type="#_x0000_t75" style='width:277pt;height:88pt;visibility:visible;
1727 mso-wrap-style:square'>
1728 <v:imagedata src="FindProfParamCW_files/image087.png" o:title=""/>
1729</v:shape><![endif]--><![if !vml]><img border=0 width=279 height=90
1730src="FindProfParamCW_files/image088.png" v:shapes="Picture_x0020_47"><![endif]></span><span
1731style='font-size:14.0pt'><o:p></o:p></span></p>
1732
1733<p class=MsoNormal><span style='font-size:14.0pt'>The fit is quite good without
1734fitting the instrumental profile terms: <o:p></o:p></span></p>
1735
1736<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1737mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_49" o:spid="_x0000_i1049"
1738 type="#_x0000_t75" style='width:627pt;height:363pt;visibility:visible;
1739 mso-wrap-style:square'>
1740 <v:imagedata src="FindProfParamCW_files/image089.png" o:title=""/>
1741</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=365
1742src="FindProfParamCW_files/image090.png" v:shapes="Picture_x0020_49"><![endif]></span><span
1743style='font-size:14.0pt'><o:p></o:p></span></p>
1744
1745<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
1746
1747<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.10:
1748Profile Term Quality Check<o:p></o:p></span></h3>
1749
1750<p class=MsoNormal><span style='font-size:14.0pt'>The quality of the profile
1751parameters we previously fit can be demonstrated by turning off refinement of the
1752<span class=SpellE>microstrain</span> term and refining the U, V, W and X &amp;
1753Y terms. This produces a small improvement in the fit (expected as one fitting
1754parameter as been replaced by 5), but the changes are very small, as noted by
1755the Instrument Parameter terms plot:<o:p></o:p></span></p>
1756
1757<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
1758mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48" o:spid="_x0000_i1048"
1759 type="#_x0000_t75" style='width:531pt;height:395pt;visibility:visible;
1760 mso-wrap-style:square'>
1761 <v:imagedata src="FindProfParamCW_files/image091.png" o:title=""/>
1762</v:shape><![endif]--><![if !vml]><img border=0 width=533 height=397
1763src="FindProfParamCW_files/image092.png" v:shapes="Picture_x0020_48"><![endif]></span><span
1764style='font-size:14.0pt'><o:p></o:p></span></p>
1765
1766</div>
1767
1768</body>
1769
1770</html>
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