source: Tutorials/FitPeaks/Fit Peaks.htm @ 1726

Last change on this file since 1726 was 1725, checked in by vondreele, 7 years ago

revised Fitpeaks tutorial

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414  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
415  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
416  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
417  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
418  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
419  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
420  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
421  <w:LsdException Locked="false" Priority="34" QFormat="true"
422   Name="List Paragraph"/>
423  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
424  <w:LsdException Locked="false" Priority="30" QFormat="true"
425   Name="Intense Quote"/>
426  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
427  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
428  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
429  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
430  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
431  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
432  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
433  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
434  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
435  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
436  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
437  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
438  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
439  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
440  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
441  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
442  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
443  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
444  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
445  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
446  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
447  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
448  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
449  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
450  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
451  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
452  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
453  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
454  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
455  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
456  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
457  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
458  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
459  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
460  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
461  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
462  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
463  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
464  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
465  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
466  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
467  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
468  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
469  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
470  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
471  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
472  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
473  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
474  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
475  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
476  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
477  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
478  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
479  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
480  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
481  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
482  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
483  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
484  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
485  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
486  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
487  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
488  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
489  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
490  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
491  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
492  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
493  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
494  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
495  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
496  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
497  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
498  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
499  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
500  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
501  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
502  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
503  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
504  <w:LsdException Locked="false" Priority="19" QFormat="true"
505   Name="Subtle Emphasis"/>
506  <w:LsdException Locked="false" Priority="21" QFormat="true"
507   Name="Intense Emphasis"/>
508  <w:LsdException Locked="false" Priority="31" QFormat="true"
509   Name="Subtle Reference"/>
510  <w:LsdException Locked="false" Priority="32" QFormat="true"
511   Name="Intense Reference"/>
512  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
513  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
514   UnhideWhenUsed="true" Name="Bibliography"/>
515  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
516   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
517  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
518  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
519  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
520  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
521  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
522  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
523  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
524  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
525  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
526  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
527  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
528  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
529  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
530  <w:LsdException Locked="false" Priority="46"
531   Name="Grid Table 1 Light Accent 1"/>
532  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
533  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
534  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
535  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
536  <w:LsdException Locked="false" Priority="51"
537   Name="Grid Table 6 Colorful Accent 1"/>
538  <w:LsdException Locked="false" Priority="52"
539   Name="Grid Table 7 Colorful Accent 1"/>
540  <w:LsdException Locked="false" Priority="46"
541   Name="Grid Table 1 Light Accent 2"/>
542  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
543  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
544  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
545  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
546  <w:LsdException Locked="false" Priority="51"
547   Name="Grid Table 6 Colorful Accent 2"/>
548  <w:LsdException Locked="false" Priority="52"
549   Name="Grid Table 7 Colorful Accent 2"/>
550  <w:LsdException Locked="false" Priority="46"
551   Name="Grid Table 1 Light Accent 3"/>
552  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
553  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
554  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
555  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
556  <w:LsdException Locked="false" Priority="51"
557   Name="Grid Table 6 Colorful Accent 3"/>
558  <w:LsdException Locked="false" Priority="52"
559   Name="Grid Table 7 Colorful Accent 3"/>
560  <w:LsdException Locked="false" Priority="46"
561   Name="Grid Table 1 Light Accent 4"/>
562  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
563  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
564  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
565  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
566  <w:LsdException Locked="false" Priority="51"
567   Name="Grid Table 6 Colorful Accent 4"/>
568  <w:LsdException Locked="false" Priority="52"
569   Name="Grid Table 7 Colorful Accent 4"/>
570  <w:LsdException Locked="false" Priority="46"
571   Name="Grid Table 1 Light Accent 5"/>
572  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
573  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
574  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
575  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
576  <w:LsdException Locked="false" Priority="51"
577   Name="Grid Table 6 Colorful Accent 5"/>
578  <w:LsdException Locked="false" Priority="52"
579   Name="Grid Table 7 Colorful Accent 5"/>
580  <w:LsdException Locked="false" Priority="46"
581   Name="Grid Table 1 Light Accent 6"/>
582  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
583  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
584  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
585  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
586  <w:LsdException Locked="false" Priority="51"
587   Name="Grid Table 6 Colorful Accent 6"/>
588  <w:LsdException Locked="false" Priority="52"
589   Name="Grid Table 7 Colorful Accent 6"/>
590  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
591  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
592  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
593  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
594  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
595  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
596  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
597  <w:LsdException Locked="false" Priority="46"
598   Name="List Table 1 Light Accent 1"/>
599  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
600  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
601  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
602  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
603  <w:LsdException Locked="false" Priority="51"
604   Name="List Table 6 Colorful Accent 1"/>
605  <w:LsdException Locked="false" Priority="52"
606   Name="List Table 7 Colorful Accent 1"/>
607  <w:LsdException Locked="false" Priority="46"
608   Name="List Table 1 Light Accent 2"/>
609  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
610  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
611  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
612  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
613  <w:LsdException Locked="false" Priority="51"
614   Name="List Table 6 Colorful Accent 2"/>
615  <w:LsdException Locked="false" Priority="52"
616   Name="List Table 7 Colorful Accent 2"/>
617  <w:LsdException Locked="false" Priority="46"
618   Name="List Table 1 Light Accent 3"/>
619  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
620  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
621  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
622  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
623  <w:LsdException Locked="false" Priority="51"
624   Name="List Table 6 Colorful Accent 3"/>
625  <w:LsdException Locked="false" Priority="52"
626   Name="List Table 7 Colorful Accent 3"/>
627  <w:LsdException Locked="false" Priority="46"
628   Name="List Table 1 Light Accent 4"/>
629  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
630  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
631  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
632  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
633  <w:LsdException Locked="false" Priority="51"
634   Name="List Table 6 Colorful Accent 4"/>
635  <w:LsdException Locked="false" Priority="52"
636   Name="List Table 7 Colorful Accent 4"/>
637  <w:LsdException Locked="false" Priority="46"
638   Name="List Table 1 Light Accent 5"/>
639  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
640  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
641  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
642  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
643  <w:LsdException Locked="false" Priority="51"
644   Name="List Table 6 Colorful Accent 5"/>
645  <w:LsdException Locked="false" Priority="52"
646   Name="List Table 7 Colorful Accent 5"/>
647  <w:LsdException Locked="false" Priority="46"
648   Name="List Table 1 Light Accent 6"/>
649  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
650  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
651  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
652  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
653  <w:LsdException Locked="false" Priority="51"
654   Name="List Table 6 Colorful Accent 6"/>
655  <w:LsdException Locked="false" Priority="52"
656   Name="List Table 7 Colorful Accent 6"/>
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785        mso-fareast-theme-font:minor-fareast;
786        color:#4F4FFF;
787        font-weight:bold;}
788p.MsoTitle, li.MsoTitle, div.MsoTitle
789        {mso-style-noshow:yes;
790        mso-style-priority:10;
791        mso-style-unhide:no;
792        mso-style-qformat:yes;
793        mso-style-link:"Title Char";
794        mso-style-next:Normal;
795        margin-top:0in;
796        margin-right:0in;
797        margin-bottom:15.0pt;
798        margin-left:0in;
799        mso-add-space:auto;
800        mso-pagination:widow-orphan;
801        border:none;
802        mso-border-bottom-alt:solid #4F81BD 1.0pt;
803        mso-border-bottom-themecolor:accent1;
804        padding:0in;
805        mso-padding-alt:0in 0in 4.0pt 0in;
806        font-size:26.0pt;
807        font-family:"Cambria",serif;
808        mso-ascii-font-family:Cambria;
809        mso-ascii-theme-font:major-latin;
810        mso-fareast-font-family:"Times New Roman";
811        mso-fareast-theme-font:major-fareast;
812        mso-hansi-font-family:Cambria;
813        mso-hansi-theme-font:major-latin;
814        mso-bidi-font-family:"Times New Roman";
815        mso-bidi-theme-font:major-bidi;
816        color:#17365D;
817        mso-themecolor:text2;
818        mso-themeshade:191;
819        letter-spacing:.25pt;
820        mso-font-kerning:14.0pt;}
821p.MsoTitleCxSpFirst, li.MsoTitleCxSpFirst, div.MsoTitleCxSpFirst
822        {mso-style-noshow:yes;
823        mso-style-priority:10;
824        mso-style-unhide:no;
825        mso-style-qformat:yes;
826        mso-style-link:"Title Char";
827        mso-style-next:Normal;
828        mso-style-type:export-only;
829        margin:0in;
830        margin-bottom:.0001pt;
831        mso-add-space:auto;
832        mso-pagination:widow-orphan;
833        border:none;
834        mso-border-bottom-alt:solid #4F81BD 1.0pt;
835        mso-border-bottom-themecolor:accent1;
836        padding:0in;
837        mso-padding-alt:0in 0in 4.0pt 0in;
838        font-size:26.0pt;
839        font-family:"Cambria",serif;
840        mso-ascii-font-family:Cambria;
841        mso-ascii-theme-font:major-latin;
842        mso-fareast-font-family:"Times New Roman";
843        mso-fareast-theme-font:major-fareast;
844        mso-hansi-font-family:Cambria;
845        mso-hansi-theme-font:major-latin;
846        mso-bidi-font-family:"Times New Roman";
847        mso-bidi-theme-font:major-bidi;
848        color:#17365D;
849        mso-themecolor:text2;
850        mso-themeshade:191;
851        letter-spacing:.25pt;
852        mso-font-kerning:14.0pt;}
853p.MsoTitleCxSpMiddle, li.MsoTitleCxSpMiddle, div.MsoTitleCxSpMiddle
854        {mso-style-noshow:yes;
855        mso-style-priority:10;
856        mso-style-unhide:no;
857        mso-style-qformat:yes;
858        mso-style-link:"Title Char";
859        mso-style-next:Normal;
860        mso-style-type:export-only;
861        margin:0in;
862        margin-bottom:.0001pt;
863        mso-add-space:auto;
864        mso-pagination:widow-orphan;
865        border:none;
866        mso-border-bottom-alt:solid #4F81BD 1.0pt;
867        mso-border-bottom-themecolor:accent1;
868        padding:0in;
869        mso-padding-alt:0in 0in 4.0pt 0in;
870        font-size:26.0pt;
871        font-family:"Cambria",serif;
872        mso-ascii-font-family:Cambria;
873        mso-ascii-theme-font:major-latin;
874        mso-fareast-font-family:"Times New Roman";
875        mso-fareast-theme-font:major-fareast;
876        mso-hansi-font-family:Cambria;
877        mso-hansi-theme-font:major-latin;
878        mso-bidi-font-family:"Times New Roman";
879        mso-bidi-theme-font:major-bidi;
880        color:#17365D;
881        mso-themecolor:text2;
882        mso-themeshade:191;
883        letter-spacing:.25pt;
884        mso-font-kerning:14.0pt;}
885p.MsoTitleCxSpLast, li.MsoTitleCxSpLast, div.MsoTitleCxSpLast
886        {mso-style-noshow:yes;
887        mso-style-priority:10;
888        mso-style-unhide:no;
889        mso-style-qformat:yes;
890        mso-style-link:"Title Char";
891        mso-style-next:Normal;
892        mso-style-type:export-only;
893        margin-top:0in;
894        margin-right:0in;
895        margin-bottom:15.0pt;
896        margin-left:0in;
897        mso-add-space:auto;
898        mso-pagination:widow-orphan;
899        border:none;
900        mso-border-bottom-alt:solid #4F81BD 1.0pt;
901        mso-border-bottom-themecolor:accent1;
902        padding:0in;
903        mso-padding-alt:0in 0in 4.0pt 0in;
904        font-size:26.0pt;
905        font-family:"Cambria",serif;
906        mso-ascii-font-family:Cambria;
907        mso-ascii-theme-font:major-latin;
908        mso-fareast-font-family:"Times New Roman";
909        mso-fareast-theme-font:major-fareast;
910        mso-hansi-font-family:Cambria;
911        mso-hansi-theme-font:major-latin;
912        mso-bidi-font-family:"Times New Roman";
913        mso-bidi-theme-font:major-bidi;
914        color:#17365D;
915        mso-themecolor:text2;
916        mso-themeshade:191;
917        letter-spacing:.25pt;
918        mso-font-kerning:14.0pt;}
919a:link, span.MsoHyperlink
920        {mso-style-noshow:yes;
921        mso-style-priority:99;
922        color:blue;
923        text-decoration:underline;
924        text-underline:single;}
925a:visited, span.MsoHyperlinkFollowed
926        {mso-style-noshow:yes;
927        mso-style-priority:99;
928        color:purple;
929        text-decoration:underline;
930        text-underline:single;}
931p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
932        {mso-style-noshow:yes;
933        mso-style-priority:99;
934        mso-style-link:"Document Map Char";
935        margin:0in;
936        margin-bottom:.0001pt;
937        mso-pagination:widow-orphan;
938        font-size:8.0pt;
939        font-family:"Tahoma",sans-serif;
940        mso-fareast-font-family:"Times New Roman";
941        mso-fareast-theme-font:minor-fareast;}
942p
943        {mso-style-noshow:yes;
944        mso-style-priority:99;
945        mso-margin-top-alt:auto;
946        margin-right:0in;
947        mso-margin-bottom-alt:auto;
948        margin-left:0in;
949        mso-pagination:widow-orphan;
950        font-size:12.0pt;
951        font-family:"Times New Roman",serif;
952        mso-fareast-font-family:"Times New Roman";
953        mso-fareast-theme-font:minor-fareast;}
954pre
955        {mso-style-noshow:yes;
956        mso-style-priority:99;
957        mso-style-link:"HTML Preformatted Char";
958        margin:0in;
959        margin-bottom:.0001pt;
960        mso-pagination:widow-orphan;
961        tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt;
962        font-size:10.0pt;
963        font-family:"Courier New";
964        mso-fareast-font-family:"Times New Roman";}
965p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
966        {mso-style-noshow:yes;
967        mso-style-priority:99;
968        mso-style-link:"Balloon Text Char";
969        margin:0in;
970        margin-bottom:.0001pt;
971        mso-pagination:widow-orphan;
972        font-size:8.0pt;
973        font-family:"Tahoma",sans-serif;
974        mso-fareast-font-family:"Times New Roman";
975        mso-fareast-theme-font:minor-fareast;}
976span.MsoPlaceholderText
977        {mso-style-noshow:yes;
978        mso-style-priority:99;
979        mso-style-unhide:no;
980        color:gray;}
981p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
982        {mso-style-noshow:yes;
983        mso-style-priority:1;
984        mso-style-unhide:no;
985        mso-style-qformat:yes;
986        mso-style-parent:"";
987        margin:0in;
988        margin-bottom:.0001pt;
989        mso-pagination:widow-orphan;
990        font-size:12.0pt;
991        font-family:"Times New Roman",serif;
992        mso-fareast-font-family:"Times New Roman";
993        mso-fareast-theme-font:minor-fareast;}
994p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
995        {mso-style-noshow:yes;
996        mso-style-priority:34;
997        mso-style-unhide:no;
998        mso-style-qformat:yes;
999        margin-top:0in;
1000        margin-right:0in;
1001        margin-bottom:0in;
1002        margin-left:.5in;
1003        margin-bottom:.0001pt;
1004        mso-add-space:auto;
1005        mso-pagination:widow-orphan;
1006        font-size:12.0pt;
1007        font-family:"Times New Roman",serif;
1008        mso-fareast-font-family:"Times New Roman";
1009        mso-fareast-theme-font:minor-fareast;}
1010p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
1011        {mso-style-noshow:yes;
1012        mso-style-priority:34;
1013        mso-style-unhide:no;
1014        mso-style-qformat:yes;
1015        mso-style-type:export-only;
1016        margin-top:0in;
1017        margin-right:0in;
1018        margin-bottom:0in;
1019        margin-left:.5in;
1020        margin-bottom:.0001pt;
1021        mso-add-space:auto;
1022        mso-pagination:widow-orphan;
1023        font-size:12.0pt;
1024        font-family:"Times New Roman",serif;
1025        mso-fareast-font-family:"Times New Roman";
1026        mso-fareast-theme-font:minor-fareast;}
1027p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
1028        {mso-style-noshow:yes;
1029        mso-style-priority:34;
1030        mso-style-unhide:no;
1031        mso-style-qformat:yes;
1032        mso-style-type:export-only;
1033        margin-top:0in;
1034        margin-right:0in;
1035        margin-bottom:0in;
1036        margin-left:.5in;
1037        margin-bottom:.0001pt;
1038        mso-add-space:auto;
1039        mso-pagination:widow-orphan;
1040        font-size:12.0pt;
1041        font-family:"Times New Roman",serif;
1042        mso-fareast-font-family:"Times New Roman";
1043        mso-fareast-theme-font:minor-fareast;}
1044p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
1045        {mso-style-noshow:yes;
1046        mso-style-priority:34;
1047        mso-style-unhide:no;
1048        mso-style-qformat:yes;
1049        mso-style-type:export-only;
1050        margin-top:0in;
1051        margin-right:0in;
1052        margin-bottom:0in;
1053        margin-left:.5in;
1054        margin-bottom:.0001pt;
1055        mso-add-space:auto;
1056        mso-pagination:widow-orphan;
1057        font-size:12.0pt;
1058        font-family:"Times New Roman",serif;
1059        mso-fareast-font-family:"Times New Roman";
1060        mso-fareast-theme-font:minor-fareast;}
1061span.MsoIntenseReference
1062        {mso-style-priority:32;
1063        mso-style-unhide:no;
1064        mso-style-qformat:yes;
1065        font-variant:small-caps;
1066        color:#C0504D;
1067        mso-themecolor:accent2;
1068        letter-spacing:.25pt;
1069        font-weight:bold;
1070        text-decoration:underline;
1071        text-underline:single;}
1072span.Heading1Char
1073        {mso-style-name:"Heading 1 Char";
1074        mso-style-priority:9;
1075        mso-style-unhide:no;
1076        mso-style-locked:yes;
1077        mso-style-link:"Heading 1";
1078        mso-ansi-font-size:24.0pt;
1079        mso-bidi-font-size:24.0pt;
1080        font-family:"Times New Roman",serif;
1081        mso-ascii-font-family:"Times New Roman";
1082        mso-fareast-font-family:"Times New Roman";
1083        mso-fareast-theme-font:minor-fareast;
1084        mso-hansi-font-family:"Times New Roman";
1085        mso-bidi-font-family:"Times New Roman";
1086        mso-font-kerning:18.0pt;
1087        font-weight:bold;}
1088span.Heading2Char
1089        {mso-style-name:"Heading 2 Char";
1090        mso-style-noshow:yes;
1091        mso-style-priority:9;
1092        mso-style-unhide:no;
1093        mso-style-locked:yes;
1094        mso-style-link:"Heading 2";
1095        mso-ansi-font-size:18.0pt;
1096        mso-bidi-font-size:18.0pt;
1097        font-family:"Times New Roman",serif;
1098        mso-ascii-font-family:"Times New Roman";
1099        mso-fareast-font-family:"Times New Roman";
1100        mso-fareast-theme-font:minor-fareast;
1101        mso-hansi-font-family:"Times New Roman";
1102        mso-bidi-font-family:"Times New Roman";
1103        font-weight:bold;}
1104span.Heading3Char
1105        {mso-style-name:"Heading 3 Char";
1106        mso-style-noshow:yes;
1107        mso-style-priority:9;
1108        mso-style-unhide:no;
1109        mso-style-locked:yes;
1110        mso-style-link:"Heading 3";
1111        mso-ansi-font-size:13.5pt;
1112        mso-bidi-font-size:13.5pt;
1113        font-family:"Times New Roman",serif;
1114        mso-ascii-font-family:"Times New Roman";
1115        mso-fareast-font-family:"Times New Roman";
1116        mso-fareast-theme-font:minor-fareast;
1117        mso-hansi-font-family:"Times New Roman";
1118        mso-bidi-font-family:"Times New Roman";
1119        font-weight:bold;}
1120span.Heading4Char
1121        {mso-style-name:"Heading 4 Char";
1122        mso-style-noshow:yes;
1123        mso-style-priority:9;
1124        mso-style-unhide:no;
1125        mso-style-locked:yes;
1126        mso-style-link:"Heading 4";
1127        mso-ansi-font-size:13.0pt;
1128        mso-bidi-font-size:13.0pt;
1129        font-family:"Cambria",serif;
1130        mso-ascii-font-family:Cambria;
1131        mso-ascii-theme-font:major-latin;
1132        mso-fareast-font-family:"Times New Roman";
1133        mso-fareast-theme-font:major-fareast;
1134        mso-hansi-font-family:Cambria;
1135        mso-hansi-theme-font:major-latin;
1136        mso-bidi-font-family:"Times New Roman";
1137        mso-bidi-theme-font:major-bidi;
1138        color:#4F81BD;
1139        mso-themecolor:accent1;
1140        font-weight:bold;
1141        font-style:italic;}
1142span.Heading5Char
1143        {mso-style-name:"Heading 5 Char";
1144        mso-style-noshow:yes;
1145        mso-style-priority:9;
1146        mso-style-unhide:no;
1147        mso-style-locked:yes;
1148        mso-style-link:"Heading 5";
1149        mso-ansi-font-size:12.0pt;
1150        mso-bidi-font-size:12.0pt;
1151        font-family:"Times New Roman",serif;
1152        mso-ascii-font-family:"Times New Roman";
1153        mso-fareast-font-family:"Times New Roman";
1154        mso-fareast-theme-font:minor-fareast;
1155        mso-hansi-font-family:"Times New Roman";
1156        mso-bidi-font-family:"Times New Roman";
1157        color:#4F4FFF;
1158        font-weight:bold;}
1159span.HTMLPreformattedChar
1160        {mso-style-name:"HTML Preformatted Char";
1161        mso-style-noshow:yes;
1162        mso-style-priority:99;
1163        mso-style-unhide:no;
1164        mso-style-locked:yes;
1165        mso-style-link:"HTML Preformatted";
1166        font-family:"Courier New";
1167        mso-ascii-font-family:"Courier New";
1168        mso-fareast-font-family:"Times New Roman";
1169        mso-hansi-font-family:"Courier New";
1170        mso-bidi-font-family:"Courier New";}
1171span.TitleChar
1172        {mso-style-name:"Title Char";
1173        mso-style-priority:10;
1174        mso-style-unhide:no;
1175        mso-style-locked:yes;
1176        mso-style-link:Title;
1177        mso-ansi-font-size:26.0pt;
1178        mso-bidi-font-size:26.0pt;
1179        font-family:"Cambria",serif;
1180        mso-ascii-font-family:Cambria;
1181        mso-ascii-theme-font:major-latin;
1182        mso-fareast-font-family:"Times New Roman";
1183        mso-fareast-theme-font:major-fareast;
1184        mso-hansi-font-family:Cambria;
1185        mso-hansi-theme-font:major-latin;
1186        mso-bidi-font-family:"Times New Roman";
1187        mso-bidi-theme-font:major-bidi;
1188        color:#17365D;
1189        mso-themecolor:text2;
1190        mso-themeshade:191;
1191        letter-spacing:.25pt;
1192        mso-font-kerning:14.0pt;}
1193span.DocumentMapChar
1194        {mso-style-name:"Document Map Char";
1195        mso-style-noshow:yes;
1196        mso-style-priority:99;
1197        mso-style-unhide:no;
1198        mso-style-locked:yes;
1199        mso-style-link:"Document Map";
1200        mso-ansi-font-size:8.0pt;
1201        mso-bidi-font-size:8.0pt;
1202        font-family:"Tahoma",sans-serif;
1203        mso-ascii-font-family:Tahoma;
1204        mso-fareast-font-family:"Times New Roman";
1205        mso-fareast-theme-font:minor-fareast;
1206        mso-hansi-font-family:Tahoma;
1207        mso-bidi-font-family:Tahoma;}
1208span.BalloonTextChar
1209        {mso-style-name:"Balloon Text Char";
1210        mso-style-noshow:yes;
1211        mso-style-priority:99;
1212        mso-style-unhide:no;
1213        mso-style-locked:yes;
1214        mso-style-link:"Balloon Text";
1215        mso-ansi-font-size:8.0pt;
1216        mso-bidi-font-size:8.0pt;
1217        font-family:"Tahoma",sans-serif;
1218        mso-ascii-font-family:Tahoma;
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1220        mso-fareast-theme-font:minor-fareast;
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1441
1442<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1443
1444<div class=WordSection1>
1445
1446<h1>Fit Peaks/<span class=SpellE>Autoindexing</span> in GSAS-II </h1>
1447
1448<p class=MsoNormal>In this exercise you will use GSAS-II to search for a unit
1449cell that matches a set of diffraction peaks -- a process known as
1450auto-indexing. First peaks must be located and optimized and then indexing can
1451be done.</p>
1452
1453<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1454
1455<h2>Step 1: Read in the data file</h2>
1456
1457<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1458style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1459style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1460the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1461mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1462Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder data
1463file</span></b> menu item to read the data file into the current GSAS-II
1464project. This read option is set to read any of the powder data formats defined
1465for GSAS (angles in <span class=SpellE>centidegrees</span>, TOF in µsec). Other
1466submenu items will read the <span class=SpellE><b style='mso-bidi-font-weight:
1467normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1468minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1469mso-bidi-theme-font:minor-latin'>cif</span></b></span> format or the <span
1470class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1471"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1472minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1473format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1474style='mso-spacerun:yes'>  </span>In those cases, you would change the file
1475directory to <b style='mso-bidi-font-weight:normal'><span style='=======
1476data file</span></b> menu item to read the data file into the current GSAS-II project.
1477This read option is set to read any of the powder data formats defined for GSAS
1478(angles in <span class=SpellE>centidegrees</span>, TOF in µsec). Other submenu
1479items will read the <span class=SpellE><b style='
1480'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1481mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1482minor-latin'>cif</span></span></b> format or the <span class=SpellE><b
1483style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1484mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1485Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles
1486in degrees) used by <span class=SpellE>Topas</span>, etc. to see them. Because
1487you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1488minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1489style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1490mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1491minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1492Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1493downloaded the exercise files (recommended), then the </span><b
1494style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1495mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1496minor-latin;mso-hansi-theme-font:minor-latin'>Import/...</span></b><span
1497style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1498entry will bring you to the location where the files have been downloaded. (It
1499is also possible to download them manually from <a
1500href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/FitPeaks/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/FitPeaks/</a>.
1501In this case you will need to navigate to the download location manually.)<br>
1502For this tutorial you should see the data file in the file browser, but if
1503extensions on data files are not the expected ones, you may need to change the
1504file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
1505the desired file.</span></p>
1506
1507<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1508style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1509style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1510the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1511mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1512Calibri;mso-bidi-theme-font:minor-latin'>11bmb_3844.fxye</span></b><span
1513style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1514mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1515minor-latin'> data</span> file in the first dialog and press <b
1516style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1517mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1518Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
1519Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
1520style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1521mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1522minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
1523style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1524mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1525minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1526style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1527mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1528Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
1529proceed.</p>
1530
1531<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1532style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1533style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
1534file <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1535mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1536Calibri;mso-bidi-theme-font:minor-latin'>11bmb_3844.prm</span></b> instrument
1537parameter file is automatically selected; it was produced by 11BM-B instrument
1538processing software when the corresponding <span class=SpellE><b
1539style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1540mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1541Calibri;mso-bidi-theme-font:minor-latin'>fxye</span></b></span> file was
1542created from the 12 detector raw data. If absent or the name doesn’t match the
1543data file name, a file dialog will appear for you to select the correct
1544instrument parameter file.</p>
1545
1546<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1547style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1548mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1549minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1550
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1576
1577<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1578powder pattern</p>
1579
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1585src="Fit%20Peaks_files/image002.png" v:shapes="_x0000_i1049"><![endif]></span></p>
1586
1587<h2>Step 2: Select Limits </h2>
1588
1589<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has much
1590more data than we need, so it is helpful to cut down the range. Click on the <b
1591style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1592mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1593Calibri;mso-bidi-theme-font:minor-latin'>Limits</span></b> item in the <b
1594style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1595mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1596Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. The
1597small window is repainted. Use the <b style='mso-bidi-font-weight:normal'><span
1598style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1599mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1600minor-latin'>changed</span></b> row of entry boxes to set <span class=SpellE><b
1601style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1602mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1603Calibri;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span> and <span
1604class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1605"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1606minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
1607to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1608mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1609Calibri;mso-bidi-theme-font:minor-latin'>4</span></b> and <b style='mso-bidi-font-weight:
1610normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1611minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1612mso-bidi-theme-font:minor-latin'>27.5</span></b>. Notice on the plot that the
1613limit lines have moved to these positions; the green lower limit is just below
1614the 1<sup>st</sup> peak and the red upper limit is in a wide gap between peaks.
1615You may also drag the limit lines to the desired location or place them by a left
1616mouse click on a data point for the lower limit or a right click on a data
1617point for the upper limit.</p>
1618
1619<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1620 id="Picture_x0020_3" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:226.5pt;
1621 height:123.75pt;visibility:visible;mso-wrap-style:square'>
1622 <v:imagedata src="Fit%20Peaks_files/image003.png" o:title=""/>
1623</v:shape><![endif]--><![if !vml]><img border=0 width=302 height=165
1624src="Fit%20Peaks_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1625
1626<h2>Step 3: Determine Peak Positions</h2>
1627
1628<p class=MsoListParagraphCxSpFirst style='margin-left:39.0pt;mso-add-space:
1629auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1630style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1631style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
1632on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1633mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1634Calibri;mso-bidi-theme-font:minor-latin'>Peak List</span></b> item in the <b
1635style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1636mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1637Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. This
1638creates an empty window of peak positions (the <b style='mso-bidi-font-weight:
1639normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1640minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1641mso-bidi-theme-font:minor-latin'>Limits</span></b> window is erased). At this
1642point it is wise to zoom in on the data that will be used for indexing. </p>
1643
1644<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1645auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1646style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1647style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
1648on the Zoom button (5<sup>th</sup> one from the left on the plot toolbar), then
1649press the left mouse in one corner of the region to be used; holding the mouse
1650button down, drag over the region to the opposite corner; a box will be drawn
1651over the region to be zoomed and the plot will be redrawn with the new limits.
1652The toolbar has a number of buttons to the right of the help button (‘?’) that
1653can be used to incrementally change the view.</p>
1654
1655<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1656auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1657style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1658style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1659style='mso-bidi-font-weight:normal'>Important</b>: Click on the Zoom button
1660again to turn off the zoom mode. </p>
1661
1662<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1663auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1664style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1665style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Under
1666<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1667mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak Fitting</span></b>
1668in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1669mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>
1670window select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1671"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1672minor-latin'>Auto search</span></b>. The plot window will immediately show that
1673all peaks were picked with a blue vertical line on each one</p>
1674
1675<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1676auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1047"
1677 type="#_x0000_t75" style='width:525pt;height:450pt;visibility:visible;
1678 mso-wrap-style:square'>
1679 <v:imagedata src="Fit%20Peaks_files/image004.png" o:title=""/>
1680</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1681src="Fit%20Peaks_files/image004.png" v:shapes="_x0000_i1047"><![endif]></span></p>
1682
1683<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1684auto'><span class=GramE>and</span> peaks are shown in the <b style='mso-bidi-font-weight:
1685normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1686minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1687mso-bidi-theme-font:minor-latin'>Peak List</span></b> window in order of
1688increasing 2<span style='font-family:Symbol'>Q</span>.</p>
1689
1690<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1691auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_29"
1692 o:spid="_x0000_i1046" type="#_x0000_t75" style='width:401.25pt;height:262.5pt;
1693 visibility:visible;mso-wrap-style:square'>
1694 <v:imagedata src="Fit%20Peaks_files/image005.png" o:title=""/>
1695</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=350
1696src="Fit%20Peaks_files/image005.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
1697
1698<p class=MsoListParagraphCxSpLast style='margin-left:39.0pt;mso-add-space:auto'>There
1699will be 20 peaks in this example. You should examine both the list and the plot
1700to be sure the auto search did not pick a peak twice (quite rarely) or skip a
1701peak or shoulder. You can add a peak to the list by pressing the left mouse
1702button with the pointer on a data point at the peak top or shoulder; be sure
1703the zoom/shift buttons are off. You may drag a peak position as needed. A
1704position may be deleted with a right click with the mouse on the blue line. You
1705can also delete a peak by selecting the row in the table; it will be
1706highlighted in blue. Then press the <b style='mso-bidi-font-weight:normal'><span
1707style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1708mso-hansi-theme-font:minor-latin'>Delete</span></b> key; it will be removed
1709from the table and the plot. The list will always show the peaks sorted by
1710position. When done you should have 20 unique peak positions.</p>
1711
1712<h2>Step 4: Refine Peak Positions</h2>
1713
1714<p class=MsoNormal>This refinement proceeds stepwise; first doing the default
1715refinement and then adding parameters to complete the fitting,</p>
1716
1717<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1718style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1719style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Refine
1720the peak intensities and the background. These parameters have their refinement
1721flags turned on by default. Use the menu item <b style='mso-bidi-font-weight:
1722normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1723minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1724mso-bidi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>PeakFit</span>
1725</span></b>on the<b style='mso-bidi-font-weight:normal'><span style='font-family:
1726"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1727minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'> Peak
1728List </span></b>window. Do <b style='mso-bidi-font-weight:normal'>NOT</b> use
1729the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1730mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1731Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item
1732in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1733mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1734Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window;
1735that it to be used for Rietveld/Pawley refinements. You will be asked to save
1736the current project before the fit will proceed; change directory if desired
1737and provide a suitable name (we assume <b style='mso-bidi-font-weight:normal'><span
1738style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1739mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1740minor-latin'>LaB6</span></b>). A window will show the progress of the
1741refinement and will close when the least-squares fit is complete (usually very
1742fast). The plot is updated with the fit, the peak list window is updated with
1743the new peak values and a summary of the refinement is shown on the console
1744window as well.</p>
1745
1746<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1747 id="Picture_x0020_31" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:525pt;
1748 height:450pt;visibility:visible;mso-wrap-style:square'>
1749 <v:imagedata src="Fit%20Peaks_files/image006.png" o:title=""/>
1750</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1751src="Fit%20Peaks_files/image006.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
1752
1753<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1754 id="Picture_x0020_24" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:401.25pt;
1755 height:262.5pt;visibility:visible;mso-wrap-style:square'>
1756 <v:imagedata src="Fit%20Peaks_files/image007.png" o:title=""/>
1757</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=350
1758src="Fit%20Peaks_files/image007.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
1759
1760<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1761style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1762style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
1763add refinement of the peak positions. This can be done by clicking on all the
1764refinement flags for the individual peaks or it is possible to set them all at
1765the same time using this recipe: </p>
1766
1767<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1768auto;text-indent:-.25in;mso-list:l2 level2 lfo6'><![if !supportLists]><span
1769style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
1770style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1771class=GramE>single-click</span> on any value in the table to select it, for
1772example the first peak position. A black box appears around the value. </p>
1773
1774<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
1775text-indent:-.25in;mso-list:l2 level2 lfo6'><![if !supportLists]><span
1776style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
1777style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1778class=GramE>single-click</span> on the <b style='mso-bidi-font-weight:normal'><span
1779style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1780mso-hansi-theme-font:minor-latin'>refine</span></b> label above the peak
1781position check-boxes. The entire column of checkboxes is highlighted in blue.
1782Press the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1783mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1784Calibri;mso-bidi-theme-font:minor-latin'>y</span></b> key to turn on all
1785refinement flags (<b style='mso-bidi-font-weight:normal'><span
1786style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1787mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1788minor-latin'>n</span></b> would turn them off).</p>
1789
1790<p class=MsoNormal style='margin-left:.5in'>Next, repeat the refinement using
1791the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1792mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1793Calibri;mso-bidi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>PeakFit</span></span></b>
1794menu item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1795"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1796minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Peak
1797List</span></b> window.</p>
1798
1799<p class=MsoNormal style='margin-left:.5in'>Now, select peak widths for
1800refinement. <span style='mso-fareast-font-family:"Times New Roman"'>This can be
1801performed in 2 different ways. &nbsp;Method&nbsp;1:&nbsp;refine sigma (Gaussian
1802width) and/or gamma (Lorentzian width) for individual peaks. &nbsp;To do this,
1803click the refinement flags for sigma and/or gamma in the Peak List window.
1804&nbsp;&nbsp;Method&nbsp;2: preferably,&nbsp;the LS&nbsp;refinement of&nbsp;peak
1805widths can be&nbsp;constrained to&nbsp;follow an instrumental broadening
1806equation as described below.&nbsp;Note - one cannot refine ALL peak widths
1807using both individual&nbsp;sigma &amp; gamma&nbsp;values AND&nbsp;instrumental
1808broadening terms at the same time.<b style='mso-bidi-font-weight:normal'>&nbsp;</b><o:p></o:p></span></p>
1809
1810<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
1811"Times New Roman";mso-bidi-font-weight:bold'>To constrain refined peak widths
1812to an instrumental broadening equation, first<b> s</b></span>elect the <b
1813style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1814mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1815Calibri;mso-bidi-theme-font:minor-latin'>Instrumental Parameters</span></b>
1816item in the data tree. This opens a window for peak profile terms<b> </b><span
1817style='mso-bidi-font-weight:bold'>and also creates a new plot
1818window&nbsp;showing the instrument profile resolution curve.</span></p>
1819
1820<p class=MsoNormal style='margin-left:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1821 id="Picture_x0020_30" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:419.25pt;
1822 height:183.75pt;visibility:visible;mso-wrap-style:square'>
1823 <v:imagedata src="Fit%20Peaks_files/image008.png" o:title=""/>
1824</v:shape><![endif]--><![if !vml]><img border=0 width=559 height=245
1825src="Fit%20Peaks_files/image008.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
1826
1827<p class=MsoListParagraphCxSpFirst>The plot window shows the resolution curves
1828corresponding to the values of the Gaussian U, V, W, Lorentzian X &amp; Y
1829coefficients; ‘+’ marks show the individual values based on the sig &amp; gam
1830values for the peaks in Peak List. Select the refine flag checkbox for Gaussian
1831<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1832mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1833Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
1834normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1835minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1836mso-bidi-theme-font:minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:
1837normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1838minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1839mso-bidi-theme-font:minor-latin'>W</span></b>, and Lorentzian <b
1840style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1841mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1842Calibri;mso-bidi-theme-font:minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:
1843normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1844minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1845mso-bidi-theme-font:minor-latin'>Y</span></b>. </p>
1846
1847<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1848style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1849style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Then,
1850repeat the refinement. First click on the <b style='mso-bidi-font-weight:normal'><span
1851style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1852mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1853minor-latin'>Peak List</span></b> item in the data tree and then refine using
1854the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1855mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1856Calibri;mso-bidi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>PeakFit</span></span></b>
1857menu item. At this point a good fit should be seen by zooming in on individual
1858peaks. For example see </p>
1859
1860<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1861 id="Picture_x0020_32" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
1862 height:450pt;visibility:visible;mso-wrap-style:square'>
1863 <v:imagedata src="Fit%20Peaks_files/image009.png" o:title=""/>
1864</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1865src="Fit%20Peaks_files/image009.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
1866
1867<p class=MsoListParagraphCxSpLast>Notice that the peak position is slightly to
1868the right of the peak top. This is a consequence of the peak asymmetry arising
1869from axial divergence in the diffractometer. The <span class=SpellE>Rwp</span>
1870is ~6% as shown on the console window. Again the <b style='mso-bidi-font-weight:
1871normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1872minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1873mso-bidi-theme-font:minor-latin'>Peak List</span></b> entries are all updated
1874with new values and those in <b style='mso-bidi-font-weight:normal'><span
1875style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1876mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1877minor-latin'>Instrument Parameters</span></b> are also updated.</p>
1878
1879<h2>Step 5. Prepare Indexing Peak List</h2>
1880
1881<p class=MsoNormal>A separate list of peaks is kept for use in <span
1882class=SpellE>autoindexing</span>. It is found in the <b style='mso-bidi-font-weight:
1883normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1884minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1885mso-bidi-theme-font:minor-latin'>Index Peak List</span></b> item in the data
1886tree. In the initially empty window created by this action, use menu item <b
1887style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1888mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1889Calibri;mso-bidi-theme-font:minor-latin'>Operations/Load/Reload</span></b> to copy
1890the fitted peaks from the <b style='mso-bidi-font-weight:normal'><span
1891style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1892mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1893minor-latin'>Peak List</span></b>.</p>
1894
1895<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1896 id="Picture_x0020_26" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:367.5pt;
1897 height:225pt;visibility:visible;mso-wrap-style:square'>
1898 <v:imagedata src="Fit%20Peaks_files/image010.png" o:title=""/>
1899</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=300
1900src="Fit%20Peaks_files/image010.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
1901
1902<p class=MsoNormal>Note that by default all peaks are selected to be used. You
1903may choose to not use a fitted peak (e.g. if suspected it is from a
1904contaminant).</p>
1905
1906<h2>Step 6. Run <span class=SpellE>Autoindexing</span></h2>
1907
1908<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1909style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1910mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1911minor-latin'>Unit Cells List</span></b> data item. This brings up a window for
1912indexing and cell refinement options</p>
1913
1914<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1915 id="Picture_x0020_33" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:546pt;
1916 height:204pt;visibility:visible;mso-wrap-style:square'>
1917 <v:imagedata src="Fit%20Peaks_files/image011.png" o:title=""/>
1918</v:shape><![endif]--><![if !vml]><img border=0 width=728 height=272
1919src="Fit%20Peaks_files/image011.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
1920
1921<p class=MsoNormal>For the most rapid search (since we know the right answer),
1922select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1923mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1924Calibri;mso-bidi-theme-font:minor-latin'>Cubic-P</span></b> and launch the
1925search using menu item <b style='mso-bidi-font-weight:normal'><span
1926style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1927mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1928minor-latin'>Cell Index/Refine/Index Cell</span></b>. The search then runs and
1929the console shows a running list of possible cells as they are found; the
1930sorted by M20 list of possible matching cells is shown in the <b
1931style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1932mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1933Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> window</p>
1934
1935<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1936 id="Picture_x0020_34" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:546pt;
1937 height:324pt;visibility:visible;mso-wrap-style:square'>
1938 <v:imagedata src="Fit%20Peaks_files/image012.png" o:title=""/>
1939</v:shape><![endif]--><![if !vml]><img border=0 width=728 height=432
1940src="Fit%20Peaks_files/image012.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
1941
1942<h2>Step 7. Review Cell Choices</h2>
1943
1944<p class=MsoNormal>Review the list of cells associated with the <b
1945style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1946mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1947Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> data item.
1948Note that as one selects a unit cell, the generated reflections for that cell
1949are shown in the plot with dashed red lines. Sliding the cursor over these
1950lines shows a small popup window with the indexed <span class=SpellE>hkl</span>
1951for them. Note how the first cell in the list (M20~2970) with a=5.87864 Å
1952generates very many lines with no corresponding peaks (NB: this solution might
1953not always show up!)</p>
1954
1955<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1956 id="Picture_x0020_35" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;
1957 height:450pt;visibility:visible;mso-wrap-style:square'>
1958 <v:imagedata src="Fit%20Peaks_files/image013.png" o:title=""/>
1959</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1960src="Fit%20Peaks_files/image013.png" v:shapes="Picture_x0020_35"><![endif]></span><span
1961style='mso-spacerun:yes'> </span></p>
1962
1963<p class=MsoNormal><span class=GramE>while</span> the (M20~600) cell with
1964a=2.93932 Å generates not enough lines to match all the peaks</p>
1965
1966<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1967 id="Picture_x0020_36" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
1968 height:450pt;visibility:visible;mso-wrap-style:square'>
1969 <v:imagedata src="Fit%20Peaks_files/image014.png" o:title=""/>
1970</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1971src="Fit%20Peaks_files/image014.png" v:shapes="Picture_x0020_36"><![endif]></span></p>
1972
1973<h2>Step 8. Select/Refine Cell</h2>
1974
1975<p class=MsoNormal>Select the cell with M20 ~ 2970 with a = 4.15683 Å. This
1976indexes all peaks with almost a perfect fit to the peak positions (compare
1977dashed red lines to solid blue ones). Import the cell information using the <b
1978style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1979mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1980Calibri;mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Copy Cell</span></b>
1981menu option. Then optimize the cell by refining the lattice parameters and the
1982two-theta zero: click on the <b style='mso-bidi-font-weight:normal'><span
1983style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1984mso-hansi-theme-font:minor-latin'>Refine?</span></b> <span class=GramE>checkbox</span>
1985next to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1986"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1987minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Zero
1988offset</span></b> value and then the <b style='mso-bidi-font-weight:normal'><span
1989style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1990mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1991minor-latin'>Cell Index/Refine/Refine Cell</span></b> menu option. The M20
1992improves to ~3600 and <span class=GramE>the a</span> cell parameter value
1993shifts from 4.15683 to 4.15691 when zero is refined. (NB: The certificate value
1994for NIST SRM 660a is 4.15692 Å). Press the <b style='mso-bidi-font-weight:normal'><span
1995style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1996mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1997minor-latin'>Show <span class=SpellE>hkl</span> positions </span></b>button to
1998update the plot including the refined <b style='mso-bidi-font-weight:normal'><span
1999style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2000mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2001minor-latin'>Zero offset</span></b> (in this case hardly anything
2002happens!).<span style='mso-spacerun:yes'>  </span></p>
2003
2004<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2005 id="Picture_x0020_37" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:546pt;
2006 height:309.75pt;visibility:visible;mso-wrap-style:square'>
2007 <v:imagedata src="Fit%20Peaks_files/image015.png" o:title=""/>
2008</v:shape><![endif]--><![if !vml]><img border=0 width=728 height=413
2009src="Fit%20Peaks_files/image015.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
2010
2011<p class=MsoNormal>Notice that a new entry heads the list in the <b
2012style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2013mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2014Calibri;mso-bidi-theme-font:minor-latin'>Indexing Result</span></b> section of
2015the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2016mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2017Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> window with
2018an improved <span class=GramE>M20(</span>~3600) and a new value for <b
2019style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2020mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2021Calibri;mso-bidi-theme-font:minor-latin'>Zero offset</span></b> is shown. NB:
2022the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2023mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show <span
2024class=SpellE>hkl</span> positions</span></b> button has an additional use; you
2025can enter the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2026style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2027mso-hansi-theme-font:minor-latin'>Bravais</span></b></span><b style='mso-bidi-font-weight:
2028normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2029minor-latin;mso-hansi-theme-font:minor-latin'> lattice</span></b>, <b
2030style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2031mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Space group</span></b>
2032&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2033mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Unit cell</span></b>
2034for any material. Then pressing <b style='mso-bidi-font-weight:normal'><span
2035style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2036mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b>
2037will use that cell to index the lines in <b style='mso-bidi-font-weight:normal'><span
2038style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2039mso-hansi-theme-font:minor-latin'>Index Peak List</span></b>. This might be
2040useful to identify e.g. a second phase in your pattern.</p>
2041
2042<p class=MsoNormal>(Optional) Finally, use of the <b style='mso-bidi-font-weight:
2043normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2044minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2045mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Make new phase</span></b>
2046menu option allows one to create a phase with these lattice parameters in the
2047data tree under <b style='mso-bidi-font-weight:normal'><span style='font-family:
2048"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2049minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Phases</span></b>.<span
2050style='mso-spacerun:yes'>  </span>A name for the new phase is requested. This
2051creates the tree item <b style='mso-bidi-font-weight:normal'><span
2052style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2053mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2054minor-latin'>Phases</span></b> (if it wasn’t already present). This new phase
2055can be used in future analysis (e.g. Rietveld or Pawley refinement).</p>
2056
2057<p class=MsoNormal>To continue with the second part of this exercise, select
2058the menu item <b style='mso-bidi-font-weight:normal'><span style='font-family:
2059"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2060minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>File/New
2061project</span></b> in the <b style='mso-bidi-font-weight:normal'><span
2062style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2063mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2064minor-latin'>GSAS-II data tree </span></b>window. You will be asked if you want
2065the current project saved; if <span class=GramE><b style='mso-bidi-font-weight:
2066normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2067minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2068mso-bidi-theme-font:minor-latin'>Yes</span></b></span> then all the peak
2069fitting/indexing &amp; cell refinement results will be saved to the <b
2070style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2071mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2072Calibri;mso-bidi-theme-font:minor-latin'>LaB6.gpx</span></b> file. If <b
2073style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2074mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2075Calibri;mso-bidi-theme-font:minor-latin'>No</span></b> then the file will
2076remain as it was when created at Step 4 above.</p>
2077
2078<h1><a name="kryptonite_peak_fit">2<sup>nd</sup> Fit Peaks/</a><span
2079class=SpellE><span style='mso-bookmark:kryptonite_peak_fit'>Autoindexing</span></span><span
2080style='mso-bookmark:kryptonite_peak_fit'> in GSAS-II</span> </h1>
2081
2082<p class=MsoNormal>In this exercise we will fit peaks and index them for the
2083new mineral <a href="http://en.wikipedia.org/wiki/Jadarite"><span class=SpellE>jadarite</span></a>
2084(aka “<a href="http://en.wikipedia.org/wiki/Kryptonite">kryptonite</a>”). The
2085data were also collected on 11BM-B at APS. The unit cell is monoclinic so it is
2086a more substantial test of the indexing capability of GSAS-II. The required
2087data files should have been downloaded when you downloaded this tutorial.
2088Otherwise you will need to get them manually from <span style='mso-fareast-font-family:
2089Calibri;mso-fareast-theme-font:minor-latin'><a
2090href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/FitPeaks/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/FitPeaks/</a>.
2091Be sure to get both </span><b style='mso-bidi-font-weight:normal'><span
2092style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2093mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
2094minor-latin'>11bmb_6231.fxye</span></b><span style='mso-fareast-font-family:
2095Calibri;mso-fareast-theme-font:minor-latin'> and </span><b style='mso-bidi-font-weight:
2096normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2097minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
2098mso-hansi-theme-font:minor-latin'>11bmb_6231.prm</span></b></p>
2099
2100<h2>Step 1. Read in the data. </h2>
2101
2102<p class=MsoNormal>The file is <b style='mso-bidi-font-weight:normal'><span
2103style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2104mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2105minor-latin'>\exercises\<span class=SpellE>FitPeaks</span>\11bmb_6231.fxye</span></b>;
2106it has a corresponding <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2107style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2108mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2109minor-latin'>prm</span></b></span> file. Load them in &amp; the plot is</p>
2110
2111<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2112 id="Picture_x0020_38" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:525pt;
2113 height:450pt;visibility:visible;mso-wrap-style:square'>
2114 <v:imagedata src="Fit%20Peaks_files/image016.png" o:title=""/>
2115</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2116src="Fit%20Peaks_files/image016.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
2117
2118<p class=MsoNormal>I’ve zoomed in &amp; shifted the plot some to highlight the
2119lower part of the pattern.</p>
2120
2121<h2>Step 2 Set limits</h2>
2122
2123<p class=MsoNormal>Set the limits as <b style='mso-bidi-font-weight:normal'><span
2124style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2125mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2126minor-latin'>3</span></b> and <b style='mso-bidi-font-weight:normal'><span
2127style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2128mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2129minor-latin'>9</span></b>.</p>
2130
2131<h2>Step 3 Pick peaks</h2>
2132
2133<p class=MsoNormal>Pick all peaks you can see between the limits (including the
2134small ones); use <b style='mso-bidi-font-weight:normal'><span style='font-family:
2135"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2136minor-latin'>Auto search</span></b> to start and then fill in by hand: Add
2137peaks by left-clicking on a data point near the top of the peak. Peak positions
2138can be moved by dragging the peak line and peaks can be deleted by
2139right-clicking on them. This only works when the zoom and reposition modes
2140(below) are not selected. Also note some peaks have shoulders most notably at
21415.07, 6.04, 7.81deg. I found 28 peaks (there was one very weak shoulder at ~7.3
2142deg. I skipped – it might be from a second phase? We’ll see later).</p>
2143
2144<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2145 id="Picture_x0020_39" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
2146 height:450pt;visibility:visible;mso-wrap-style:square'>
2147 <v:imagedata src="Fit%20Peaks_files/image017.png" o:title=""/>
2148</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2149src="Fit%20Peaks_files/image017.png" v:shapes="Picture_x0020_39"><![endif]></span><br
2150clear=all style='mso-special-character:line-break'>
2151</p>
2152
2153<h2>Step 4. Refine peaks</h2>
2154
2155<p class=MsoNormal>Following the steps used in the LaB<sub>6</sub> example
2156above, refine the peaks and the profile shape parameters in <b
2157style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2158mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2159Calibri;mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>. You
2160will be asked for a project file name at the first refinement (I used ‘<span
2161class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2162"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2163minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>jadarite</span></b></span><b
2164style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2165mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2166Calibri;mso-bidi-theme-font:minor-latin'>’</span></b>). In the end my
2167refinement converged at <span class=SpellE>Rwp</span>=11.41% and some peaks do
2168show some discrepancy as the sample is more complex than the simple <b
2169style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2170mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2171Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
2172normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2173minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2174mso-bidi-theme-font:minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:
2175normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2176minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2177mso-bidi-theme-font:minor-latin'>W</span></b>, <b style='mso-bidi-font-weight:
2178normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2179minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2180mso-bidi-theme-font:minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:
2181normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2182minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2183mso-bidi-theme-font:minor-latin'>Y</span></b> model can accommodate. Make sure
2184no peaks drift away during refinement (one weak one at ~6.67 is particularly
2185troublesome). However, this is good enough to proceed.</p>
2186
2187<h2>Step 5. Prepare Indexing Peak List</h2>
2188
2189<p class=MsoNormal>As before do <b style='mso-bidi-font-weight:normal'><span
2190style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2191mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2192minor-latin'>Operations/Load/Reload</span></b> in the <b style='mso-bidi-font-weight:
2193normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2194minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2195mso-bidi-theme-font:minor-latin'>Index Peak List</span></b> window.</p>
2196
2197<h2>Step 6. Index the cell</h2>
2198
2199<p class=MsoNormal>Let’s assume that we know the cell is primitive monoclinic.
2200In a real world case we wouldn’t know this and we would have to try each <span
2201class=SpellE>Bravais</span> lattice. These can be done as a group, but it takes
2202time to go through all the bad cases.</p>
2203
2204<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2205style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2206mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2207minor-latin'>Monoclinic-P</span></b> and do <b style='mso-bidi-font-weight:
2208normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2209minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2210mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Index cell</span></b> in the
2211<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2212mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2213Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> window.
2214Progress will be much slower and suitable results will be slow in coming so be
2215patient. Watch the console window; the right answer will have an obviously
2216large M20 (~380) and a volume of ~594Å<sup>3</sup> (10<sup>th</sup> column of
2217console display). Once this is seen (it may take more than one try to get this)
2218you can stop the indexing search by pressing <b style='mso-bidi-font-weight:
2219normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2220minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2221mso-bidi-theme-font:minor-latin'>Cancel</span></b> on the progress bar window.
2222Notice the ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:
2223"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2224minor-latin'>keep</span></b>’ column; this allows you to keep some solutions
2225from one indexing run to the next. It may take more than one press to fully
2226stop it. My result was </p>
2227
2228<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2229 id="Picture_x0020_40" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
2230 height:450pt;visibility:visible;mso-wrap-style:square'>
2231 <v:imagedata src="Fit%20Peaks_files/image018.png" o:title=""/>
2232</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2233src="Fit%20Peaks_files/image018.png" v:shapes="Picture_x0020_40"><![endif]><!--[if gte vml 1]><v:shape
2234 id="Picture_x0020_41" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:546pt;
2235 height:348.75pt;visibility:visible;mso-wrap-style:square'>
2236 <v:imagedata src="Fit%20Peaks_files/image019.png" o:title=""/>
2237</v:shape><![endif]--><![if !vml]><img border=0 width=728 height=465
2238src="Fit%20Peaks_files/image019.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
2239
2240<p class=MsoNormal>Notice there may be other equally good M20 results with
2241different volumes; other solutions may be obtained as you keep trying the
2242indexing. Be sure to use <b style='mso-bidi-font-weight:normal'><span
2243style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2244mso-hansi-theme-font:minor-latin'>Keep</span></b> to keep good ones as you try
2245new indexing runs. The best solution is the one with the smaller volume and
2246&#946; &gt; 90 deg. The plot shows every peak indexed including a weak peak not
2247selected for the peak fitting, although the weak peak at 2<span
2248style='font-family:Symbol;mso-char-type:symbol;mso-symbol-font-family:Symbol'><span
2249style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>Q</span></span>~7.3
2250has a shoulder that wasn’t indexed. I presume that is a contaminant. Copy the
2251best cell and try to refine it along with the <b style='mso-bidi-font-weight:
2252normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2253minor-latin;mso-hansi-theme-font:minor-latin'>Zero offset</span></b>. I
2254obtained an improved M20 ~444 and slightly different lattice parameters. Try
2255different space groups, pressing the <b style='mso-bidi-font-weight:normal'><span
2256style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2257mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b>
2258each time to see which lines vanish. By sliding the cursor over the index lines
2259without any visible peak you can see that the missing ones are 010, 100, 001,
2260110, 030, 111, 20-1, 10-2, 041, 050, 21-2 &amp; 23-1. Many of these are
2261accidental but the 0k0; k&#8800;2n and h0l; h+l&#8800;2n ones characterize the
2262space group P2<sub>1</sub>/n. Armed with this information you can <b
2263style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2264mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2265Calibri;mso-bidi-theme-font:minor-latin'>Make new phase</span></b> for the
2266indexed cell (I called it ‘<b style='mso-bidi-font-weight:normal'><span
2267style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2268mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2269minor-latin'>kryptonite’</span></b>) and select <b style='mso-bidi-font-weight:
2270normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2271minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> from
2272the GSAS-II data tree.</p>
2273
2274<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2275 id="Picture_x0020_42" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:542.25pt;
2276 height:375pt;visibility:visible;mso-wrap-style:square'>
2277 <v:imagedata src="Fit%20Peaks_files/image020.png" o:title=""/>
2278</v:shape><![endif]--><![if !vml]><img border=0 width=723 height=500
2279src="Fit%20Peaks_files/image020.png" v:shapes="Picture_x0020_42"><![endif]></span><span
2280style='mso-spacerun:yes'> </span></p>
2281
2282<p class=MsoNormal>Notice that the lattice parameters and space group have been
2283set for you. If you set the space group here a dialog box will appear.</p>
2284
2285<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2286 id="Picture_x0020_43" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:228.75pt;
2287 height:168pt;visibility:visible;mso-wrap-style:square'>
2288 <v:imagedata src="Fit%20Peaks_files/image021.png" o:title=""/>
2289</v:shape><![endif]--><![if !vml]><img border=0 width=305 height=224
2290src="Fit%20Peaks_files/image021.png" v:shapes="Picture_x0020_43"><![endif]></span></p>
2291
2292<p class=MsoNormal>This concludes this exercise; <span class=GramE><b
2293style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2294mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2295Calibri;mso-bidi-theme-font:minor-latin'>Save</span></b></span> the project
2296file as it is needed for the <b style='mso-bidi-font-weight:normal'><span
2297style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2298mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2299minor-latin'>Charge Flipping</span></b> <b style='mso-bidi-font-weight:normal'><span
2300style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2301mso-hansi-theme-font:minor-latin'>in GSAS</span></b> exercise. The features of
2302the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2303mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2304Calibri;mso-bidi-theme-font:minor-latin'>Phase Data</span></b> window will be
2305presented in other exercises.</p>
2306
2307<h1><a name="sucrose_peak_fit"></a>3<sup>rd</sup> Fit Peaks/<span class=SpellE>Autoindexing</span>
2308in GSAS-II </h1>
2309
2310<p class=MsoNormal>In this exercise we will fit peaks and index them for
2311sucrose in preparation for a charge flipping exercise. If continuing from the
2312previous indexing example do <b style='mso-bidi-font-weight:normal'><span
2313style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2314mso-hansi-theme-font:minor-latin'>File/New project</span></b> from the main
2315GSAS-II data tree menu; you will be asked if you wish to save the old project.
2316The data were also collected on 11BM-B at APS. The unit cell is monoclinic so
2317is another more substantial test of the indexing capability of GSAS-II. The
2318required data files should have been downloaded when you downloaded this
2319tutorial. Otherwise you will need to get them manually from <span
2320style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'><a
2321href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/FitPeaks/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/FitPeaks/</a>.
2322Be sure to get </span><b style='mso-bidi-font-weight:normal'><span
2323style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2324mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
2325minor-latin'>11bmb_8714.fxye<span class=GramE>, <span style='font-family:"Times New Roman",serif;
2326font-weight:normal'><span style='mso-spacerun:yes'> </span></span>11bmb</span>_8716.fxye</span></b><span
2327style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> and
2328the corresponding .<span class=SpellE>prm</span> files.</span></p>
2329
2330<h2>Step 1. Read in the data. </h2>
2331
2332<p class=MsoNormal>The file is <b style='mso-bidi-font-weight:normal'><span
2333style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2334mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2335minor-latin'>\exercises\<span class=SpellE>FitPeaks</span>\11bmb_8716.fxye</span></b>;
2336it has a corresponding <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2337style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2338mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2339minor-latin'>prm</span></b></span> file and is for Domino® sugar ground under
2340acetone. The other <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2341style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2342mso-hansi-theme-font:minor-latin'>fxye</span></b></span> file in this directory
2343<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2344mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>11bmb_8714.fxye</span></b>
2345is for Domino® 10X powdered sugar used “as is” out of the box. Load the <b
2346style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2347mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>8716</span></b>
2348file in &amp; the plot is</p>
2349
2350<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2351 id="Picture_x0020_44" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
2352 height:450pt;visibility:visible;mso-wrap-style:square'>
2353 <v:imagedata src="Fit%20Peaks_files/image022.png" o:title=""/>
2354</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2355src="Fit%20Peaks_files/image022.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
2356
2357<p class=MsoNormal>I’ve zoomed in &amp; shifted the plot some to highlight the
2358lower part of the pattern; I’ve also chosen to plot the square root of the intensity
2359(use ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2360mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>S</span></b>’
2361key) as this shows weak peaks better.</p>
2362
2363<h2>Step 2 Set limits</h2>
2364
2365<p class=MsoNormal>Set the limits as <b style='mso-bidi-font-weight:normal'><span
2366style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2367mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2368minor-latin'>2</span></b> and <b style='mso-bidi-font-weight:normal'><span
2369style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2370mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2371minor-latin'>8</span></b>.</p>
2372
2373<h2>Step 3 Pick peaks</h2>
2374
2375<p class=MsoNormal>Pick all peaks you can see between the limits (including the
2376small ones); use <b style='mso-bidi-font-weight:normal'><span style='font-family:
2377"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2378minor-latin'>Auto search</span></b> to start and then fill in by hand: Add
2379peaks by left-clicking on a data point near the top of the peak. Peak positions
2380can be moved by dragging the peak line and peaks can be deleted by
2381right-clicking on them. This only works when the zoom and reposition modes
2382(below) are not selected. An easy to shift the view is to use the ‘&lt;’ and ‘&gt;’
2383buttons. Also note the shoulder at ~6.3 <span class=SpellE>deg</span> that
2384should be added to the list. I skipped a couple of very weak peaks; the total
2385list has &gt;28 peaks.</p>
2386
2387<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2388 id="Picture_x0020_45" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
2389 height:450pt;visibility:visible;mso-wrap-style:square'>
2390 <v:imagedata src="Fit%20Peaks_files/image023.png" o:title=""/>
2391</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2392src="Fit%20Peaks_files/image023.png" v:shapes="Picture_x0020_45"><![endif]></span><br
2393clear=all style='mso-special-character:line-break'>
2394</p>
2395
2396<h2>Step 4. Refine peaks</h2>
2397
2398<p class=MsoNormal>Following the steps used in the LaB<sub>6</sub> and
2399kryptonite examples above, refine the peaks and the profile shape parameters in
2400<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2401mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2402Calibri;mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>. You
2403will be asked for a project file name at the first refinement (I used ‘<b
2404style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2405mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2406Calibri;mso-bidi-theme-font:minor-latin'>sucrose’</span></b>). In the end my
2407refinement converged at <span class=SpellE>Rwp</span>=6.69% and some peaks do
2408show some discrepancy as the sample is more complex than the simple <b
2409style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2410mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2411Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
2412normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2413minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2414mso-bidi-theme-font:minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:
2415normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2416minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2417mso-bidi-theme-font:minor-latin'>W</span></b>, <b style='mso-bidi-font-weight:
2418normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2419minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2420mso-bidi-theme-font:minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:
2421normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2422minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2423mso-bidi-theme-font:minor-latin'>Y</span></b> model can accommodate. Make sure
2424no peaks drift away during refinement. However, this is good enough to proceed.</p>
2425
2426<h2>Step 5. Prepare Indexing Peak List</h2>
2427
2428<p class=MsoNormal>As before do <b style='mso-bidi-font-weight:normal'><span
2429style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2430mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2431minor-latin'>Operations/Load/Reload</span></b> in the <b style='mso-bidi-font-weight:
2432normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2433minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2434mso-bidi-theme-font:minor-latin'>Index Peak List</span></b> window.</p>
2435
2436<h2>Step 6. Index the cell</h2>
2437
2438<p class=MsoNormal>Let’s assume that we know the cell in primitive monoclinic.
2439In a real world case we wouldn’t know this and we would have to try each <span
2440class=SpellE>Bravais</span> lattice. These can be done as a group, but it takes
2441time to go through all the bad cases.</p>
2442
2443<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2444style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2445mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2446minor-latin'>Monoclinic-P</span></b> and do <b style='mso-bidi-font-weight:
2447normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2448minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2449mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Index cell</span></b> in the
2450<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2451mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2452Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> window.
2453Progress will be much slower than for LaB<sub>6</sub> but oddly much faster
2454than for kryptonite and suitable results may appear almost immediately. Watch
2455the console window; the right answer will have an obviously large M20 (~900)
2456and a volume of ~704Å<sup>3</sup> (10<sup>th</sup> column of console display).
2457Once this is seen (it may take more than one try to get this) you can stop the
2458indexing search by pressing <b style='mso-bidi-font-weight:normal'><span
2459style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2460mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2461minor-latin'>Cancel</span></b> on the progress bar window. Notice the ‘<b
2462style='mso-bidi-font-weight:normal'>keep’</b> column; this allows you to keep
2463some solutions from one indexing run to the next. It may take more than one
2464press to fully stop it. My result was </p>
2465
2466<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2467 id="Picture_x0020_46" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:546pt;
2468 height:5in;visibility:visible;mso-wrap-style:square'>
2469 <v:imagedata src="Fit%20Peaks_files/image024.png" o:title=""/>
2470</v:shape><![endif]--><![if !vml]><img border=0 width=728 height=480
2471src="Fit%20Peaks_files/image024.png" v:shapes="Picture_x0020_46"><![endif]><!--[if gte vml 1]><v:shape
2472 id="Picture_x0020_47" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
2473 height:450pt;visibility:visible;mso-wrap-style:square'>
2474 <v:imagedata src="Fit%20Peaks_files/image025.png" o:title=""/>
2475</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2476src="Fit%20Peaks_files/image025.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
2477
2478<p class=MsoNormal>Notice there may be other equally good M20 results with
2479different volumes; still other solutions may be obtained as you keep trying the
2480indexing. Be sure to use <b style='mso-bidi-font-weight:normal'><span
2481style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2482mso-hansi-theme-font:minor-latin'>Keep</span></b> to keep good ones as you try
2483new indexing runs. The best solution is the one with the smaller volume and
2484&#946; &gt; 90 deg. The plot shows every peak indexed including the weak peaks
2485not selected for the peak fitting. Copy the best cell and try to refine it
2486along with the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2487"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2488minor-latin'>Zero offset</span></b>. I obtained an improved M20 ~1300 and
2489slightly different lattice parameters. Try different space groups, pressing the
2490<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2491mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show <span
2492class=SpellE>hkl</span> positions</span></b> each time to see which lines
2493vanish. The correct space group is P2<sub>1</sub>. Armed with this information you
2494can <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2495mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2496Calibri;mso-bidi-theme-font:minor-latin'>Make new phase</span></b> for the
2497indexed cell (I called it ‘<b style='mso-bidi-font-weight:normal'><span
2498style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2499mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2500minor-latin'>sucrose</span></b>) and select <b style='mso-bidi-font-weight:
2501normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2502minor-latin;mso-hansi-theme-font:minor-latin'>Phases/sucrose</span></b> from
2503the GSAS-II data tree.</p>
2504
2505<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2506 id="Picture_x0020_48" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:542.25pt;
2507 height:375pt;visibility:visible;mso-wrap-style:square'>
2508 <v:imagedata src="Fit%20Peaks_files/image026.png" o:title=""/>
2509</v:shape><![endif]--><![if !vml]><img border=0 width=723 height=500
2510src="Fit%20Peaks_files/image026.png" v:shapes="Picture_x0020_48"><![endif]></span><span
2511style='mso-spacerun:yes'> </span></p>
2512
2513<p class=MsoNormal>Notice that the lattice parameters and space group have been
2514set for you. This concludes this exercise; <b style='mso-bidi-font-weight:normal'><span
2515style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2516mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2517minor-latin'>Save</span></b> the project file as it is needed for the sucrose <b
2518style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2519mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2520Calibri;mso-bidi-theme-font:minor-latin'>Charge Flipping</span></b> exercise.
2521The features of the <b style='mso-bidi-font-weight:normal'><span
2522style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2523mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2524minor-latin'>Phase Data</span></b> window will be presented in other exercises.</p>
2525
2526<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2527
2528</div>
2529
2530</body>
2531
2532</html>
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