source: Tutorials/BkgFit/FitBkgTut.htm @ 4457

Last change on this file since 4457 was 4457, checked in by toby, 18 months ago

add data link to tutorials

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418  <w:LsdException Locked="false" Priority="67" Name="Light Grid Accent 1"/>
419  <w:LsdException Locked="false" Priority="68" Name="Medium Shading 1 Accent 1"/>
420  <w:LsdException Locked="false" Priority="69" Name="Medium Shading 2 Accent 1"/>
421  <w:LsdException Locked="false" Priority="70" Name="Medium List 1 Accent 1"/>
422  <w:LsdException Locked="false" Priority="71" Name="Revision"/>
423  <w:LsdException Locked="false" Priority="72" QFormat="true"
424   Name="List Paragraph"/>
425  <w:LsdException Locked="false" Priority="73" QFormat="true" Name="Quote"/>
426  <w:LsdException Locked="false" Priority="60" QFormat="true"
427   Name="Intense Quote"/>
428  <w:LsdException Locked="false" Priority="61" Name="Medium List 2 Accent 1"/>
429  <w:LsdException Locked="false" Priority="62" Name="Medium Grid 1 Accent 1"/>
430  <w:LsdException Locked="false" Priority="63" Name="Medium Grid 2 Accent 1"/>
431  <w:LsdException Locked="false" Priority="64" Name="Medium Grid 3 Accent 1"/>
432  <w:LsdException Locked="false" Priority="65" Name="Dark List Accent 1"/>
433  <w:LsdException Locked="false" Priority="34" QFormat="true"
434   Name="Colorful List Accent 1"/>
435  <w:LsdException Locked="false" Priority="29" QFormat="true"
436   Name="Colorful Grid Accent 1"/>
437  <w:LsdException Locked="false" Priority="30" QFormat="true"
438   Name="Light Shading Accent 2"/>
439  <w:LsdException Locked="false" Priority="66" Name="Light List Accent 2"/>
440  <w:LsdException Locked="false" Priority="67" Name="Light Grid Accent 2"/>
441  <w:LsdException Locked="false" Priority="68" Name="Medium Shading 1 Accent 2"/>
442  <w:LsdException Locked="false" Priority="69" Name="Medium Shading 2 Accent 2"/>
443  <w:LsdException Locked="false" Priority="70" Name="Medium List 1 Accent 2"/>
444  <w:LsdException Locked="false" Priority="71" Name="Medium List 2 Accent 2"/>
445  <w:LsdException Locked="false" Priority="72" Name="Medium Grid 1 Accent 2"/>
446  <w:LsdException Locked="false" Priority="73" Name="Medium Grid 2 Accent 2"/>
447  <w:LsdException Locked="false" Priority="60" Name="Medium Grid 3 Accent 2"/>
448  <w:LsdException Locked="false" Priority="61" Name="Dark List Accent 2"/>
449  <w:LsdException Locked="false" Priority="62" Name="Colorful Shading Accent 2"/>
450  <w:LsdException Locked="false" Priority="63" Name="Colorful List Accent 2"/>
451  <w:LsdException Locked="false" Priority="64" Name="Colorful Grid Accent 2"/>
452  <w:LsdException Locked="false" Priority="65" Name="Light Shading Accent 3"/>
453  <w:LsdException Locked="false" Priority="66" Name="Light List Accent 3"/>
454  <w:LsdException Locked="false" Priority="67" Name="Light Grid Accent 3"/>
455  <w:LsdException Locked="false" Priority="68" Name="Medium Shading 1 Accent 3"/>
456  <w:LsdException Locked="false" Priority="69" Name="Medium Shading 2 Accent 3"/>
457  <w:LsdException Locked="false" Priority="70" Name="Medium List 1 Accent 3"/>
458  <w:LsdException Locked="false" Priority="71" Name="Medium List 2 Accent 3"/>
459  <w:LsdException Locked="false" Priority="72" Name="Medium Grid 1 Accent 3"/>
460  <w:LsdException Locked="false" Priority="73" Name="Medium Grid 2 Accent 3"/>
461  <w:LsdException Locked="false" Priority="60" Name="Medium Grid 3 Accent 3"/>
462  <w:LsdException Locked="false" Priority="61" Name="Dark List Accent 3"/>
463  <w:LsdException Locked="false" Priority="62" Name="Colorful Shading Accent 3"/>
464  <w:LsdException Locked="false" Priority="63" Name="Colorful List Accent 3"/>
465  <w:LsdException Locked="false" Priority="64" Name="Colorful Grid Accent 3"/>
466  <w:LsdException Locked="false" Priority="65" Name="Light Shading Accent 4"/>
467  <w:LsdException Locked="false" Priority="66" Name="Light List Accent 4"/>
468  <w:LsdException Locked="false" Priority="67" Name="Light Grid Accent 4"/>
469  <w:LsdException Locked="false" Priority="68" Name="Medium Shading 1 Accent 4"/>
470  <w:LsdException Locked="false" Priority="69" Name="Medium Shading 2 Accent 4"/>
471  <w:LsdException Locked="false" Priority="70" Name="Medium List 1 Accent 4"/>
472  <w:LsdException Locked="false" Priority="71" Name="Medium List 2 Accent 4"/>
473  <w:LsdException Locked="false" Priority="72" Name="Medium Grid 1 Accent 4"/>
474  <w:LsdException Locked="false" Priority="73" Name="Medium Grid 2 Accent 4"/>
475  <w:LsdException Locked="false" Priority="60" Name="Medium Grid 3 Accent 4"/>
476  <w:LsdException Locked="false" Priority="61" Name="Dark List Accent 4"/>
477  <w:LsdException Locked="false" Priority="62" Name="Colorful Shading Accent 4"/>
478  <w:LsdException Locked="false" Priority="63" Name="Colorful List Accent 4"/>
479  <w:LsdException Locked="false" Priority="64" Name="Colorful Grid Accent 4"/>
480  <w:LsdException Locked="false" Priority="65" Name="Light Shading Accent 5"/>
481  <w:LsdException Locked="false" Priority="66" Name="Light List Accent 5"/>
482  <w:LsdException Locked="false" Priority="67" Name="Light Grid Accent 5"/>
483  <w:LsdException Locked="false" Priority="68" Name="Medium Shading 1 Accent 5"/>
484  <w:LsdException Locked="false" Priority="69" Name="Medium Shading 2 Accent 5"/>
485  <w:LsdException Locked="false" Priority="70" Name="Medium List 1 Accent 5"/>
486  <w:LsdException Locked="false" Priority="71" Name="Medium List 2 Accent 5"/>
487  <w:LsdException Locked="false" Priority="72" Name="Medium Grid 1 Accent 5"/>
488  <w:LsdException Locked="false" Priority="73" Name="Medium Grid 2 Accent 5"/>
489  <w:LsdException Locked="false" Priority="60" Name="Medium Grid 3 Accent 5"/>
490  <w:LsdException Locked="false" Priority="61" Name="Dark List Accent 5"/>
491  <w:LsdException Locked="false" Priority="62" Name="Colorful Shading Accent 5"/>
492  <w:LsdException Locked="false" Priority="63" Name="Colorful List Accent 5"/>
493  <w:LsdException Locked="false" Priority="64" Name="Colorful Grid Accent 5"/>
494  <w:LsdException Locked="false" Priority="65" Name="Light Shading Accent 6"/>
495  <w:LsdException Locked="false" Priority="66" Name="Light List Accent 6"/>
496  <w:LsdException Locked="false" Priority="67" Name="Light Grid Accent 6"/>
497  <w:LsdException Locked="false" Priority="68" Name="Medium Shading 1 Accent 6"/>
498  <w:LsdException Locked="false" Priority="69" Name="Medium Shading 2 Accent 6"/>
499  <w:LsdException Locked="false" Priority="70" Name="Medium List 1 Accent 6"/>
500  <w:LsdException Locked="false" Priority="71" Name="Medium List 2 Accent 6"/>
501  <w:LsdException Locked="false" Priority="72" Name="Medium Grid 1 Accent 6"/>
502  <w:LsdException Locked="false" Priority="73" Name="Medium Grid 2 Accent 6"/>
503  <w:LsdException Locked="false" Priority="60" Name="Medium Grid 3 Accent 6"/>
504  <w:LsdException Locked="false" Priority="61" Name="Dark List Accent 6"/>
505  <w:LsdException Locked="false" Priority="62" Name="Colorful Shading Accent 6"/>
506  <w:LsdException Locked="false" Priority="63" Name="Colorful List Accent 6"/>
507  <w:LsdException Locked="false" Priority="64" Name="Colorful Grid Accent 6"/>
508  <w:LsdException Locked="false" Priority="65" QFormat="true"
509   Name="Subtle Emphasis"/>
510  <w:LsdException Locked="false" Priority="66" QFormat="true"
511   Name="Intense Emphasis"/>
512  <w:LsdException Locked="false" Priority="67" QFormat="true"
513   Name="Subtle Reference"/>
514  <w:LsdException Locked="false" Priority="68" QFormat="true"
515   Name="Intense Reference"/>
516  <w:LsdException Locked="false" Priority="69" QFormat="true" Name="Book Title"/>
517  <w:LsdException Locked="false" Priority="70" Name="Bibliography"/>
518  <w:LsdException Locked="false" Priority="71" SemiHidden="true"
519   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
520  <w:LsdException Locked="false" Priority="72" Name="Plain Table 1"/>
521  <w:LsdException Locked="false" Priority="73" Name="Plain Table 2"/>
522  <w:LsdException Locked="false" Priority="19" QFormat="true"
523   Name="Plain Table 3"/>
524  <w:LsdException Locked="false" Priority="21" QFormat="true"
525   Name="Plain Table 4"/>
526  <w:LsdException Locked="false" Priority="31" QFormat="true"
527   Name="Plain Table 5"/>
528  <w:LsdException Locked="false" Priority="32" QFormat="true"
529   Name="Grid Table Light"/>
530  <w:LsdException Locked="false" Priority="33" QFormat="true"
531   Name="Grid Table 1 Light"/>
532  <w:LsdException Locked="false" Priority="37" Name="Grid Table 2"/>
533  <w:LsdException Locked="false" Priority="39" QFormat="true"
534   Name="Grid Table 3"/>
535  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
536  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
537  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
538  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
539  <w:LsdException Locked="false" Priority="46"
540   Name="Grid Table 1 Light Accent 1"/>
541  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
542  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
543  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
544  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
545  <w:LsdException Locked="false" Priority="51"
546   Name="Grid Table 6 Colorful Accent 1"/>
547  <w:LsdException Locked="false" Priority="52"
548   Name="Grid Table 7 Colorful Accent 1"/>
549  <w:LsdException Locked="false" Priority="46"
550   Name="Grid Table 1 Light Accent 2"/>
551  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
552  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
553  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
554  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
555  <w:LsdException Locked="false" Priority="51"
556   Name="Grid Table 6 Colorful Accent 2"/>
557  <w:LsdException Locked="false" Priority="52"
558   Name="Grid Table 7 Colorful Accent 2"/>
559  <w:LsdException Locked="false" Priority="46"
560   Name="Grid Table 1 Light Accent 3"/>
561  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
562  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
563  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
564  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
565  <w:LsdException Locked="false" Priority="51"
566   Name="Grid Table 6 Colorful Accent 3"/>
567  <w:LsdException Locked="false" Priority="52"
568   Name="Grid Table 7 Colorful Accent 3"/>
569  <w:LsdException Locked="false" Priority="46"
570   Name="Grid Table 1 Light Accent 4"/>
571  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
572  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
573  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
574  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
575  <w:LsdException Locked="false" Priority="51"
576   Name="Grid Table 6 Colorful Accent 4"/>
577  <w:LsdException Locked="false" Priority="52"
578   Name="Grid Table 7 Colorful Accent 4"/>
579  <w:LsdException Locked="false" Priority="46"
580   Name="Grid Table 1 Light Accent 5"/>
581  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
582  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
583  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
584  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
585  <w:LsdException Locked="false" Priority="51"
586   Name="Grid Table 6 Colorful Accent 5"/>
587  <w:LsdException Locked="false" Priority="52"
588   Name="Grid Table 7 Colorful Accent 5"/>
589  <w:LsdException Locked="false" Priority="46"
590   Name="Grid Table 1 Light Accent 6"/>
591  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
592  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
593  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
594  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
595  <w:LsdException Locked="false" Priority="51"
596   Name="Grid Table 6 Colorful Accent 6"/>
597  <w:LsdException Locked="false" Priority="52"
598   Name="Grid Table 7 Colorful Accent 6"/>
599  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
600  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
601  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
602  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
603  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
604  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
605  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
606  <w:LsdException Locked="false" Priority="46"
607   Name="List Table 1 Light Accent 1"/>
608  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
609  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
610  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
611  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
612  <w:LsdException Locked="false" Priority="51"
613   Name="List Table 6 Colorful Accent 1"/>
614  <w:LsdException Locked="false" Priority="52"
615   Name="List Table 7 Colorful Accent 1"/>
616  <w:LsdException Locked="false" Priority="46"
617   Name="List Table 1 Light Accent 2"/>
618  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
619  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
620  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
621  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
622  <w:LsdException Locked="false" Priority="51"
623   Name="List Table 6 Colorful Accent 2"/>
624  <w:LsdException Locked="false" Priority="52"
625   Name="List Table 7 Colorful Accent 2"/>
626  <w:LsdException Locked="false" Priority="46"
627   Name="List Table 1 Light Accent 3"/>
628  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
629  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
630  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
631  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
632  <w:LsdException Locked="false" Priority="51"
633   Name="List Table 6 Colorful Accent 3"/>
634  <w:LsdException Locked="false" Priority="52"
635   Name="List Table 7 Colorful Accent 3"/>
636  <w:LsdException Locked="false" Priority="46"
637   Name="List Table 1 Light Accent 4"/>
638  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
639  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
640  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
641  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
642  <w:LsdException Locked="false" Priority="51"
643   Name="List Table 6 Colorful Accent 4"/>
644  <w:LsdException Locked="false" Priority="52"
645   Name="List Table 7 Colorful Accent 4"/>
646  <w:LsdException Locked="false" Priority="46"
647   Name="List Table 1 Light Accent 5"/>
648  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
649  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
650  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
651  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
652  <w:LsdException Locked="false" Priority="51"
653   Name="List Table 6 Colorful Accent 5"/>
654  <w:LsdException Locked="false" Priority="52"
655   Name="List Table 7 Colorful Accent 5"/>
656  <w:LsdException Locked="false" Priority="46"
657   Name="List Table 1 Light Accent 6"/>
658  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
659  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
660  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
661  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
662  <w:LsdException Locked="false" Priority="51"
663   Name="List Table 6 Colorful Accent 6"/>
664  <w:LsdException Locked="false" Priority="52"
665   Name="List Table 7 Colorful Accent 6"/>
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870
871<body lang=EN-US style='tab-interval:.5in'>
872
873<div class=WordSection1>
874
875<h1><span style='mso-fareast-font-family:"Times New Roman"'>Fitting the
876Starting Background using Fixed Points<o:p></o:p></span></h1>
877
878<P><BL>
879<B>A video version of this tutorial is available at
880<A href="https://anl.box.com/v/FitBkgTut---" target="_blank">
881https://anl.box.com/v/FitBkgTut---</A></B>
882 <LI>Exercise files are found <A href="./data/" target="_blank">here</a>
883</BL></P><P></P>
884
885<h2><span style='mso-fareast-font-family:"Times New Roman"'>Introduction:<o:p></o:p></span></h2>
886
887<p class=MsoNormal>There are times when it can be difficult to establish a good
888initial model for the background in a Rietveld fit. The authors of GSAS-II feel
889that background models should always be refined in the final stages of
890refinement (on occasion when background levels interact highly with atomic
891displacement parameters, one may need to fix one or the other), but in the
892initial stages of the fit, it can be helpful to force the initial background
893fitting to follow a curve supplied by the user. This tutorial shows how to do
894this. </p>
895
896<p class=MsoNormal><o:p>&nbsp;</o:p></p>
897
898<p class=MsoNormal>For this example, we will fit data from 11-BM that has a
899fairly large broad background peak. </p>
900
901<h2><span style='mso-fareast-font-family:"MS Mincho"'>Step 1. Load the
902diffraction data<o:p></o:p></span></h2>
903
904<p class=MsoNormal>Import the data using <b style='mso-bidi-font-weight:normal'><span
905style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
906mso-hansi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder data file</span></b>.
907Change the directory to the location of this exercise (<span class=SpellE><b
908style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
909mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>FitBkg</span></b></span><b
910style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
911mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>/data</span></b>
912– yours might be different). Switch the input file type to use zip archives
913(.zip). Select file <b style='mso-bidi-font-weight:normal'><span
914style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
915mso-hansi-theme-font:minor-latin'>OH_00.zip</span></b>. </p>
916
917<p class=MsoNormal><o:p>&nbsp;</o:p></p>
918
919<p class=MsoNormal>This will present a file browser where the data file, <b
920style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
921mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OH_00.fxye</span></b>
922can be selected. </p>
923
924<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
925 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
926 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
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928 <v:formulas>
929  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
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934  <v:f eqn="prod @3 21600 pixelHeight"/>
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939  <v:f eqn="prod @7 21600 pixelHeight"/>
940  <v:f eqn="sum @10 21600 0"/>
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943 <o:lock v:ext="edit" aspectratio="t"/>
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945 style='width:201.75pt;height:196.5pt;visibility:visible;mso-wrap-style:square'>
946 <v:imagedata src="FitBkgTut_files/image001.png" o:title=""/>
947</v:shape><![endif]--><![if !vml]><img width=269 height=262
948src="FitBkgTut_files/image027.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
949
950<p class=MsoNormal>A prompt is presented where the header of the file is shown.
951Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
952mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>.
953The instrument parameter file will be read automatically from the .zip file for
954you. </p>
955
956<p class=MsoNormal><o:p>&nbsp;</o:p></p>
957
958<p class=MsoNormal>The initial plot of the data does not show much of a
959background, </p>
960
961<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
962 id="Picture_x0020_3" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:219.75pt;
963 height:189.75pt;visibility:visible;mso-wrap-style:square'>
964 <v:imagedata src="FitBkgTut_files/image003.png" o:title=""/>
965</v:shape><![endif]--><![if !vml]><img width=293 height=253
966src="FitBkgTut_files/image028.png" v:shapes="Picture_x0020_3"><![endif]><o:p></o:p></span></p>
967
968<p class=MsoNormal><o:p>&nbsp;</o:p></p>
969
970<p class=MsoNormal>But if this plot is magnified, it becomes clear that there
971are three effects taking place.</p>
972
973<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
974 id="Picture_x0020_4" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:375.75pt;
975 height:323.25pt;visibility:visible;mso-wrap-style:square'>
976 <v:imagedata src="FitBkgTut_files/image005.png" o:title=""/>
977</v:shape><![endif]--><![if !vml]><img width=501 height=431
978src="FitBkgTut_files/image029.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
979
980<p class=MsoNormal>At low angles (below 3<b style='mso-bidi-font-weight:normal'><span
981style='mso-bidi-font-family:"Lucida Grande";color:black'>° </span></b>2<span
982style='mso-bidi-font-family:"Lucida Grande";color:black'>&#952;), there is a
983strong fall-off in background (this is due to air scattering &amp; small angle
984scattering by the sample); between </span>3<b style='mso-bidi-font-weight:normal'><span
985style='mso-bidi-font-family:"Lucida Grande";color:black'>°</span></b><span
986style='mso-bidi-font-family:"Lucida Grande";color:black'> and </span>10<b
987style='mso-bidi-font-weight:normal'><span style='mso-bidi-font-family:"Lucida Grande";
988color:black'>° </span></b>2<span style='mso-bidi-font-family:"Lucida Grande";
989color:black'>&#952; there is a broad feature (from <span class=SpellE>kapton</span>
990used to hold the sample) and finally beyond 10<b style='mso-bidi-font-weight:
991normal'>°</b> the background is relatively flat. There may be some minor ripple
992in this, but this is better explored late in the refinement by looking at the
993difference curve. <o:p></o:p></span></p>
994
995<h2><span style='mso-fareast-font-family:"MS Mincho"'>Step 2. Define fixed
996points<o:p></o:p></span></h2>
997
998<p class=MsoNormal><span style='mso-bidi-font-family:"Lucida Grande";
999color:black'>To fit this, we will initially define points where we think the
1000background should be using the mouse (be sure that the plot zoom &amp;
1001reposition buttons are not selected). Select the </span><b style='mso-bidi-font-weight:
1002normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1003minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Lucida Grande";
1004color:black'>Background</span></b><span style='mso-bidi-font-family:"Lucida Grande";
1005color:black'> tree item (under </span><b style='mso-bidi-font-weight:normal'><span
1006style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1007mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Lucida Grande";
1008color:black'>PWDR OH_00…</span></b><span style='mso-bidi-font-family:"Lucida Grande";
1009color:black'>) and from the menu select </span><b style='mso-bidi-font-weight:
1010normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1011minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Lucida Grande";
1012color:black'>Fixed Points/Add</span></b><span style='mso-bidi-font-family:"Lucida Grande";
1013color:black'> (Add will then have a bullet selection). Click the mouse at
1014locations across the pattern to define where the background should go. Select
1015at least two points for every term that you will want to fit. It is a good idea
1016to have a point below the lower data limit and one above the upper data limit,
1017as these will be used in extrapolation. <o:p></o:p></span></p>
1018
1019<p class=MsoNormal><span style='mso-bidi-font-family:"Lucida Grande";
1020color:black'><o:p>&nbsp;</o:p></span></p>
1021
1022<p class=MsoNormal><span style='mso-bidi-font-family:"Lucida Grande";
1023color:black'>Note that any unwanted points can be deleted by selecting </span><b
1024style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1025mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1026"Lucida Grande";color:black'>Fixed Points/Delete</span></b><span
1027style='mso-bidi-font-family:"Lucida Grande";color:black'> and then by clicking
1028on the points. Alternately, points can be repositioned by selecting </span><b
1029style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1030mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1031"Lucida Grande";color:black'>Fixed Points/Move</span></b><span
1032style='mso-bidi-font-family:"Lucida Grande";color:black'> and then dragging the
1033points to new locations. The bullet selection on the menu will indicate which
1034of these is active. When done you should have a plot that looks something like
1035this:<o:p></o:p></span></p>
1036
1037<p class=MsoNormal><span style='mso-bidi-font-family:"Lucida Grande";
1038color:black'><o:p>&nbsp;</o:p></span></p>
1039
1040<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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1043 <v:imagedata src="FitBkgTut_files/image007.png" o:title=""/>
1044</v:shape><![endif]--><![if !vml]><img width=576 height=496
1045src="FitBkgTut_files/image030.png" v:shapes="_x0000_i1034"><![endif]><o:p></o:p></span></p>
1046
1047<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><o:p>&nbsp;</o:p></span></p>
1048
1049<h2><span style='mso-fareast-font-family:"MS Mincho"'>Step 3. Fit the
1050background<o:p></o:p></span></h2>
1051
1052<p class=MsoNormal>At this point is becomes possible to fit different
1053background models to the points to see how they do.<span
1054style='mso-spacerun:yes'>  </span>Change the function, the number of terms,
1055refinement flag(s) and then press <b style='mso-bidi-font-weight:normal'><span
1056style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1057mso-hansi-theme-font:minor-latin'>Fixed Points/Fit Background</span></b> menu
1058item. Use of 12 <span class=SpellE>Chebyschev</span> terms gives an OK fit, as
1059shown below, but does have some extraneous “blips”: </p>
1060
1061<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1062 id="Picture_x0020_5" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:255.75pt;
1063 height:99pt;visibility:visible;mso-wrap-style:square'>
1064 <v:imagedata src="FitBkgTut_files/image009.png" o:title=""/>
1065</v:shape><![endif]--><![if !vml]><img width=341 height=132
1066src="FitBkgTut_files/image031.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
1067
1068<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1069
1070<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1071 id="Picture_x0020_6" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:6in;
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1073 <v:imagedata src="FitBkgTut_files/image011.png" o:title=""/>
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1075src="FitBkgTut_files/image032.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1076
1077<p class=MsoNormal>Adding more terms does improve the fit. </p>
1078
1079<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1080
1081<h2><span style='mso-fareast-font-family:"MS Mincho"'>Step 4. Add a background
1082peak<o:p></o:p></span></h2>
1083
1084<p class=MsoNormal>A better choice is to reduce the number of terms and add a background
1085peak to match the feature centered around 5.3 degrees. Initially set the
1086intensity and peak width (but not the position) to be refined. </p>
1087
1088<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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1091 <v:imagedata src="FitBkgTut_files/image013.png" o:title=""/>
1092</v:shape><![endif]--><![if !vml]><img width=365 height=151
1093src="FitBkgTut_files/image033.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
1094
1095<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1096
1097<p class=MsoNormal>The initial fit is not that good, </p>
1098
1099<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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1103</v:shape><![endif]--><![if !vml]><img width=576 height=494
1104src="FitBkgTut_files/image034.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
1105
1106<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1107
1108<p class=MsoNormal>but increasing the number of terms to 8 and refining the
1109peak position as well does give a good fit:</p>
1110
1111<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1112 id="Picture_x0020_9" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:431.25pt;
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1114 <v:imagedata src="FitBkgTut_files/image017.png" o:title=""/>
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1116src="FitBkgTut_files/image035.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
1117
1118<h2><span style='mso-fareast-font-family:"MS Mincho"'>Step 5. Try other models<o:p></o:p></span></h2>
1119
1120<p class=MsoNormal>One of the nice features of this approach is that we can try
1121out different functions and see how well they do. </p>
1122
1123<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1124
1125<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1126style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1127mso-hansi-theme-font:minor-latin'>Q^-2 power series</span></b> does a very nice
1128job for the low-angle portion of the pattern with only 4 terms, but does not do
1129very good job at higher angle, even if more terms are added: </p>
1130
1131<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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1134 <v:imagedata src="FitBkgTut_files/image019.png" o:title=""/>
1135</v:shape><![endif]--><![if !vml]><img width=389 height=152
1136src="FitBkgTut_files/image036.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
1137
1138<p class=MsoNormal><span style='mso-spacerun:yes'> </span><span
1139style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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1144src="FitBkgTut_files/image037.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
1145
1146<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1147
1148<p class=MsoNormal>While the <b style='mso-bidi-font-weight:normal'><span
1149style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1150mso-hansi-theme-font:minor-latin'>log-interpolate</span></b> function does well
1151with only 6 background terms:</p>
1152
1153<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1154 id="Picture_x0020_12" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:291.75pt;
1155 height:130.5pt;visibility:visible;mso-wrap-style:square'>
1156 <v:imagedata src="FitBkgTut_files/image023.png" o:title=""/>
1157</v:shape><![endif]--><![if !vml]><img width=389 height=174
1158src="FitBkgTut_files/image038.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
1159
1160<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1161 id="Picture_x0020_13" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:431.25pt;
1162 height:396pt;visibility:visible;mso-wrap-style:square'>
1163 <v:imagedata src="FitBkgTut_files/image025.png" o:title=""/>
1164</v:shape><![endif]--><![if !vml]><img width=575 height=528
1165src="FitBkgTut_files/image039.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
1166
1167<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1168
1169<h2><span style='mso-fareast-font-family:"MS Mincho"'>Step 6. What to do next<o:p></o:p></span></h2>
1170
1171<p class=MsoNormal>The background points that have been defined are saved in
1172the GSAS-II project (.<span class=SpellE>gpx</span>) file and will appear when
1173the Background menu item is selected. They will not affect the refinement in
1174any way. Nonetheless, you may wish to delete them so they do not appear on the
1175background plot. To do this, use the <b style='mso-bidi-font-weight:normal'><span
1176style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1177mso-hansi-theme-font:minor-latin'>Fixed Points/Clear</span></b> menu item.
1178You’ll need to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1179"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1180minor-latin'>Save/Save as…</span></b> the project file if you want to retain
1181this new background model for further use.</p>
1182
1183<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1184
1185<p class=MsoNormal>With the one added background peak, and either the <span
1186class=SpellE>Chebyschev</span> function with 8 terms or the log-interpolate
1187function with 6 terms, one has a good background model to start the fitting.
1188Turning off the refine flags in the early stages of the refinements will
1189simplify the computations and ensure the model stays in a good place, but
1190remember to turn the flags back on in the final stages of fitting. </p>
1191
1192</div>
1193
1194</body>
1195
1196</html>
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