source: trunk/help/Fit Peaks.htm @ 624

Last change on this file since 624 was 624, checked in by vondreele, 10 years ago

changes to reflect import options & removal of items from data menu

  • Property svn:keywords set to Author
  • Property svn:mime-type set to text/html
File size: 89.5 KB
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383        mso-margin-bottom-alt:auto;
384        margin-left:0in;
385        mso-pagination:widow-orphan;
386        mso-outline-level:1;
387        font-size:24.0pt;
388        font-family:"Times New Roman","serif";
389        mso-fareast-font-family:"Times New Roman";
390        mso-fareast-theme-font:minor-fareast;
391        font-weight:bold;}
392h2
393        {mso-style-noshow:yes;
394        mso-style-priority:9;
395        mso-style-qformat:yes;
396        mso-style-link:"Heading 2 Char";
397        mso-margin-top-alt:auto;
398        margin-right:0in;
399        mso-margin-bottom-alt:auto;
400        margin-left:0in;
401        mso-pagination:widow-orphan;
402        mso-outline-level:2;
403        font-size:18.0pt;
404        font-family:"Times New Roman","serif";
405        mso-fareast-font-family:"Times New Roman";
406        mso-fareast-theme-font:minor-fareast;
407        font-weight:bold;}
408h3
409        {mso-style-noshow:yes;
410        mso-style-priority:9;
411        mso-style-qformat:yes;
412        mso-style-link:"Heading 3 Char";
413        mso-margin-top-alt:auto;
414        margin-right:0in;
415        mso-margin-bottom-alt:auto;
416        margin-left:0in;
417        mso-pagination:widow-orphan;
418        mso-outline-level:3;
419        font-size:13.5pt;
420        font-family:"Times New Roman","serif";
421        mso-fareast-font-family:"Times New Roman";
422        mso-fareast-theme-font:minor-fareast;
423        font-weight:bold;}
424h4
425        {mso-style-noshow:yes;
426        mso-style-priority:9;
427        mso-style-qformat:yes;
428        mso-style-link:"Heading 4 Char";
429        mso-style-next:Normal;
430        margin-top:10.0pt;
431        margin-right:0in;
432        margin-bottom:0in;
433        margin-left:0in;
434        margin-bottom:.0001pt;
435        mso-pagination:widow-orphan lines-together;
436        page-break-after:avoid;
437        mso-outline-level:4;
438        font-size:13.0pt;
439        font-family:"Cambria","serif";
440        mso-ascii-font-family:Cambria;
441        mso-ascii-theme-font:major-latin;
442        mso-fareast-font-family:"Times New Roman";
443        mso-fareast-theme-font:major-fareast;
444        mso-hansi-font-family:Cambria;
445        mso-hansi-theme-font:major-latin;
446        mso-bidi-font-family:"Times New Roman";
447        mso-bidi-theme-font:major-bidi;
448        color:#4F81BD;
449        mso-themecolor:accent1;
450        font-weight:bold;
451        font-style:italic;}
452h5
453        {mso-style-noshow:yes;
454        mso-style-priority:9;
455        mso-style-qformat:yes;
456        mso-style-link:"Heading 5 Char";
457        mso-margin-top-alt:auto;
458        margin-right:0in;
459        mso-margin-bottom-alt:auto;
460        margin-left:0in;
461        mso-pagination:widow-orphan;
462        mso-outline-level:5;
463        font-size:12.0pt;
464        font-family:"Times New Roman","serif";
465        mso-fareast-font-family:"Times New Roman";
466        mso-fareast-theme-font:minor-fareast;
467        color:#4F4FFF;
468        font-weight:bold;}
469p.MsoTitle, li.MsoTitle, div.MsoTitle
470        {mso-style-noshow:yes;
471        mso-style-priority:10;
472        mso-style-unhide:no;
473        mso-style-qformat:yes;
474        mso-style-link:"Title Char";
475        mso-style-next:Normal;
476        margin-top:0in;
477        margin-right:0in;
478        margin-bottom:15.0pt;
479        margin-left:0in;
480        mso-add-space:auto;
481        mso-pagination:widow-orphan;
482        border:none;
483        mso-border-bottom-alt:solid #4F81BD 1.0pt;
484        mso-border-bottom-themecolor:accent1;
485        padding:0in;
486        mso-padding-alt:0in 0in 4.0pt 0in;
487        font-size:26.0pt;
488        font-family:"Cambria","serif";
489        mso-ascii-font-family:Cambria;
490        mso-ascii-theme-font:major-latin;
491        mso-fareast-font-family:"Times New Roman";
492        mso-fareast-theme-font:major-fareast;
493        mso-hansi-font-family:Cambria;
494        mso-hansi-theme-font:major-latin;
495        mso-bidi-font-family:"Times New Roman";
496        mso-bidi-theme-font:major-bidi;
497        color:#17365D;
498        mso-themecolor:text2;
499        mso-themeshade:191;
500        letter-spacing:.25pt;
501        mso-font-kerning:14.0pt;}
502p.MsoTitleCxSpFirst, li.MsoTitleCxSpFirst, div.MsoTitleCxSpFirst
503        {mso-style-noshow:yes;
504        mso-style-priority:10;
505        mso-style-unhide:no;
506        mso-style-qformat:yes;
507        mso-style-link:"Title Char";
508        mso-style-next:Normal;
509        mso-style-type:export-only;
510        margin:0in;
511        margin-bottom:.0001pt;
512        mso-add-space:auto;
513        mso-pagination:widow-orphan;
514        border:none;
515        mso-border-bottom-alt:solid #4F81BD 1.0pt;
516        mso-border-bottom-themecolor:accent1;
517        padding:0in;
518        mso-padding-alt:0in 0in 4.0pt 0in;
519        font-size:26.0pt;
520        font-family:"Cambria","serif";
521        mso-ascii-font-family:Cambria;
522        mso-ascii-theme-font:major-latin;
523        mso-fareast-font-family:"Times New Roman";
524        mso-fareast-theme-font:major-fareast;
525        mso-hansi-font-family:Cambria;
526        mso-hansi-theme-font:major-latin;
527        mso-bidi-font-family:"Times New Roman";
528        mso-bidi-theme-font:major-bidi;
529        color:#17365D;
530        mso-themecolor:text2;
531        mso-themeshade:191;
532        letter-spacing:.25pt;
533        mso-font-kerning:14.0pt;}
534p.MsoTitleCxSpMiddle, li.MsoTitleCxSpMiddle, div.MsoTitleCxSpMiddle
535        {mso-style-noshow:yes;
536        mso-style-priority:10;
537        mso-style-unhide:no;
538        mso-style-qformat:yes;
539        mso-style-link:"Title Char";
540        mso-style-next:Normal;
541        mso-style-type:export-only;
542        margin:0in;
543        margin-bottom:.0001pt;
544        mso-add-space:auto;
545        mso-pagination:widow-orphan;
546        border:none;
547        mso-border-bottom-alt:solid #4F81BD 1.0pt;
548        mso-border-bottom-themecolor:accent1;
549        padding:0in;
550        mso-padding-alt:0in 0in 4.0pt 0in;
551        font-size:26.0pt;
552        font-family:"Cambria","serif";
553        mso-ascii-font-family:Cambria;
554        mso-ascii-theme-font:major-latin;
555        mso-fareast-font-family:"Times New Roman";
556        mso-fareast-theme-font:major-fareast;
557        mso-hansi-font-family:Cambria;
558        mso-hansi-theme-font:major-latin;
559        mso-bidi-font-family:"Times New Roman";
560        mso-bidi-theme-font:major-bidi;
561        color:#17365D;
562        mso-themecolor:text2;
563        mso-themeshade:191;
564        letter-spacing:.25pt;
565        mso-font-kerning:14.0pt;}
566p.MsoTitleCxSpLast, li.MsoTitleCxSpLast, div.MsoTitleCxSpLast
567        {mso-style-noshow:yes;
568        mso-style-priority:10;
569        mso-style-unhide:no;
570        mso-style-qformat:yes;
571        mso-style-link:"Title Char";
572        mso-style-next:Normal;
573        mso-style-type:export-only;
574        margin-top:0in;
575        margin-right:0in;
576        margin-bottom:15.0pt;
577        margin-left:0in;
578        mso-add-space:auto;
579        mso-pagination:widow-orphan;
580        border:none;
581        mso-border-bottom-alt:solid #4F81BD 1.0pt;
582        mso-border-bottom-themecolor:accent1;
583        padding:0in;
584        mso-padding-alt:0in 0in 4.0pt 0in;
585        font-size:26.0pt;
586        font-family:"Cambria","serif";
587        mso-ascii-font-family:Cambria;
588        mso-ascii-theme-font:major-latin;
589        mso-fareast-font-family:"Times New Roman";
590        mso-fareast-theme-font:major-fareast;
591        mso-hansi-font-family:Cambria;
592        mso-hansi-theme-font:major-latin;
593        mso-bidi-font-family:"Times New Roman";
594        mso-bidi-theme-font:major-bidi;
595        color:#17365D;
596        mso-themecolor:text2;
597        mso-themeshade:191;
598        letter-spacing:.25pt;
599        mso-font-kerning:14.0pt;}
600a:link, span.MsoHyperlink
601        {mso-style-noshow:yes;
602        mso-style-priority:99;
603        color:blue;
604        text-decoration:underline;
605        text-underline:single;}
606a:visited, span.MsoHyperlinkFollowed
607        {mso-style-noshow:yes;
608        mso-style-priority:99;
609        color:purple;
610        text-decoration:underline;
611        text-underline:single;}
612p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
613        {mso-style-noshow:yes;
614        mso-style-priority:99;
615        mso-style-link:"Document Map Char";
616        margin:0in;
617        margin-bottom:.0001pt;
618        mso-pagination:widow-orphan;
619        font-size:8.0pt;
620        font-family:"Tahoma","sans-serif";
621        mso-fareast-font-family:"Times New Roman";
622        mso-fareast-theme-font:minor-fareast;}
623p
624        {mso-style-noshow:yes;
625        mso-style-priority:99;
626        mso-margin-top-alt:auto;
627        margin-right:0in;
628        mso-margin-bottom-alt:auto;
629        margin-left:0in;
630        mso-pagination:widow-orphan;
631        font-size:12.0pt;
632        font-family:"Times New Roman","serif";
633        mso-fareast-font-family:"Times New Roman";
634        mso-fareast-theme-font:minor-fareast;}
635pre
636        {mso-style-noshow:yes;
637        mso-style-priority:99;
638        mso-style-link:"HTML Preformatted Char";
639        margin:0in;
640        margin-bottom:.0001pt;
641        mso-pagination:widow-orphan;
642        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;
643        font-size:10.0pt;
644        font-family:"Courier New";
645        mso-fareast-font-family:"Times New Roman";}
646p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
647        {mso-style-noshow:yes;
648        mso-style-priority:99;
649        mso-style-link:"Balloon Text Char";
650        margin:0in;
651        margin-bottom:.0001pt;
652        mso-pagination:widow-orphan;
653        font-size:8.0pt;
654        font-family:"Tahoma","sans-serif";
655        mso-fareast-font-family:"Times New Roman";
656        mso-fareast-theme-font:minor-fareast;}
657span.MsoPlaceholderText
658        {mso-style-noshow:yes;
659        mso-style-priority:99;
660        mso-style-unhide:no;
661        color:gray;}
662p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
663        {mso-style-noshow:yes;
664        mso-style-priority:1;
665        mso-style-unhide:no;
666        mso-style-qformat:yes;
667        mso-style-parent:"";
668        margin:0in;
669        margin-bottom:.0001pt;
670        mso-pagination:widow-orphan;
671        font-size:12.0pt;
672        font-family:"Times New Roman","serif";
673        mso-fareast-font-family:"Times New Roman";
674        mso-fareast-theme-font:minor-fareast;}
675p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
676        {mso-style-noshow:yes;
677        mso-style-priority:34;
678        mso-style-unhide:no;
679        mso-style-qformat:yes;
680        margin-top:0in;
681        margin-right:0in;
682        margin-bottom:0in;
683        margin-left:.5in;
684        margin-bottom:.0001pt;
685        mso-add-space:auto;
686        mso-pagination:widow-orphan;
687        font-size:12.0pt;
688        font-family:"Times New Roman","serif";
689        mso-fareast-font-family:"Times New Roman";
690        mso-fareast-theme-font:minor-fareast;}
691p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
692        {mso-style-noshow:yes;
693        mso-style-priority:34;
694        mso-style-unhide:no;
695        mso-style-qformat:yes;
696        mso-style-type:export-only;
697        margin-top:0in;
698        margin-right:0in;
699        margin-bottom:0in;
700        margin-left:.5in;
701        margin-bottom:.0001pt;
702        mso-add-space:auto;
703        mso-pagination:widow-orphan;
704        font-size:12.0pt;
705        font-family:"Times New Roman","serif";
706        mso-fareast-font-family:"Times New Roman";
707        mso-fareast-theme-font:minor-fareast;}
708p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
709        {mso-style-noshow:yes;
710        mso-style-priority:34;
711        mso-style-unhide:no;
712        mso-style-qformat:yes;
713        mso-style-type:export-only;
714        margin-top:0in;
715        margin-right:0in;
716        margin-bottom:0in;
717        margin-left:.5in;
718        margin-bottom:.0001pt;
719        mso-add-space:auto;
720        mso-pagination:widow-orphan;
721        font-size:12.0pt;
722        font-family:"Times New Roman","serif";
723        mso-fareast-font-family:"Times New Roman";
724        mso-fareast-theme-font:minor-fareast;}
725p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
726        {mso-style-noshow:yes;
727        mso-style-priority:34;
728        mso-style-unhide:no;
729        mso-style-qformat:yes;
730        mso-style-type:export-only;
731        margin-top:0in;
732        margin-right:0in;
733        margin-bottom:0in;
734        margin-left:.5in;
735        margin-bottom:.0001pt;
736        mso-add-space:auto;
737        mso-pagination:widow-orphan;
738        font-size:12.0pt;
739        font-family:"Times New Roman","serif";
740        mso-fareast-font-family:"Times New Roman";
741        mso-fareast-theme-font:minor-fareast;}
742span.MsoIntenseReference
743        {mso-style-priority:32;
744        mso-style-unhide:no;
745        mso-style-qformat:yes;
746        font-variant:small-caps;
747        color:#C0504D;
748        mso-themecolor:accent2;
749        letter-spacing:.25pt;
750        font-weight:bold;
751        text-decoration:underline;
752        text-underline:single;}
753span.Heading1Char
754        {mso-style-name:"Heading 1 Char";
755        mso-style-priority:9;
756        mso-style-unhide:no;
757        mso-style-locked:yes;
758        mso-style-link:"Heading 1";
759        mso-ansi-font-size:24.0pt;
760        mso-bidi-font-size:24.0pt;
761        font-family:"Times New Roman","serif";
762        mso-ascii-font-family:"Times New Roman";
763        mso-fareast-font-family:"Times New Roman";
764        mso-fareast-theme-font:minor-fareast;
765        mso-hansi-font-family:"Times New Roman";
766        mso-bidi-font-family:"Times New Roman";
767        mso-font-kerning:18.0pt;
768        font-weight:bold;}
769span.Heading2Char
770        {mso-style-name:"Heading 2 Char";
771        mso-style-noshow:yes;
772        mso-style-priority:9;
773        mso-style-unhide:no;
774        mso-style-locked:yes;
775        mso-style-link:"Heading 2";
776        mso-ansi-font-size:18.0pt;
777        mso-bidi-font-size:18.0pt;
778        font-family:"Times New Roman","serif";
779        mso-ascii-font-family:"Times New Roman";
780        mso-fareast-font-family:"Times New Roman";
781        mso-fareast-theme-font:minor-fareast;
782        mso-hansi-font-family:"Times New Roman";
783        mso-bidi-font-family:"Times New Roman";
784        font-weight:bold;}
785span.Heading3Char
786        {mso-style-name:"Heading 3 Char";
787        mso-style-noshow:yes;
788        mso-style-priority:9;
789        mso-style-unhide:no;
790        mso-style-locked:yes;
791        mso-style-link:"Heading 3";
792        mso-ansi-font-size:13.5pt;
793        mso-bidi-font-size:13.5pt;
794        font-family:"Times New Roman","serif";
795        mso-ascii-font-family:"Times New Roman";
796        mso-fareast-font-family:"Times New Roman";
797        mso-fareast-theme-font:minor-fareast;
798        mso-hansi-font-family:"Times New Roman";
799        mso-bidi-font-family:"Times New Roman";
800        font-weight:bold;}
801span.Heading4Char
802        {mso-style-name:"Heading 4 Char";
803        mso-style-noshow:yes;
804        mso-style-priority:9;
805        mso-style-unhide:no;
806        mso-style-locked:yes;
807        mso-style-link:"Heading 4";
808        mso-ansi-font-size:13.0pt;
809        mso-bidi-font-size:13.0pt;
810        font-family:"Cambria","serif";
811        mso-ascii-font-family:Cambria;
812        mso-ascii-theme-font:major-latin;
813        mso-fareast-font-family:"Times New Roman";
814        mso-fareast-theme-font:major-fareast;
815        mso-hansi-font-family:Cambria;
816        mso-hansi-theme-font:major-latin;
817        mso-bidi-font-family:"Times New Roman";
818        mso-bidi-theme-font:major-bidi;
819        color:#4F81BD;
820        mso-themecolor:accent1;
821        font-weight:bold;
822        font-style:italic;}
823span.Heading5Char
824        {mso-style-name:"Heading 5 Char";
825        mso-style-noshow:yes;
826        mso-style-priority:9;
827        mso-style-unhide:no;
828        mso-style-locked:yes;
829        mso-style-link:"Heading 5";
830        mso-ansi-font-size:12.0pt;
831        mso-bidi-font-size:12.0pt;
832        font-family:"Times New Roman","serif";
833        mso-ascii-font-family:"Times New Roman";
834        mso-fareast-font-family:"Times New Roman";
835        mso-fareast-theme-font:minor-fareast;
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1125<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1126
1127<div class=WordSection1>
1128
1129<h1>Fit Peaks/<span class=SpellE>Autoindexing</span> in GSAS-II </h1>
1130
1131<p class=MsoNormal>In this exercise you will use GSAS-II to search for a unit
1132cell that matches a set of diffraction peaks -- a process known as
1133auto-indexing. First peaks must be located and optimized and then indexing can
1134be done.</p>
1135
1136<p class=MsoNormal>If you have not done so already, <a
1137href="Starting%20GSAS.htm">start GSAS-II</a>.</p>
1138
1139<h2>Step 1: read in the data file</h2>
1140
1141<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1142style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1143style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1144the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1145mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1146minor-latin'>Import/Powder Data/from GSAS file</span></b> menu item to read the
1147data file into the current GSAS-II project. This read option is set to read any
1148of the powder data formats (except neutron TOF time map files) defined for GSAS
1149(angles in <span class=SpellE>centidegrees</span>). Other submenu items will read
1150the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1151style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1152mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1153format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1154style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1155mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1156format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1157style='mso-spacerun:yes'>  </span>Change the file directory to <b
1158style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1159mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1160minor-latin'>Exercises/LaB6</span></b><span style='font-family:"Calibri","sans-serif";
1161mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1162minor-latin'> to find the file; you may need to change the file type to <b
1163style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
1164file.</span></p>
1165
1166<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1167style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1168style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1169the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1170mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1171minor-latin'>11bmb_3844.fxye</span></b><span style='font-family:"Calibri","sans-serif";
1172mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1173minor-latin'> data</span> file in the first dialog and press <b
1174style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1175mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1176minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1177class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1178"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1179minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1180style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1181mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1182minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1183style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1184mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1185minor-latin'>Yes</span></b></span> button to proceed.</p>
1186
1187<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1188style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1189style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1190the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1191mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1192minor-latin'>11bmb_3844.prm</span></b> instrument parameter file in the second
1193dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1194"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1195minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. The 11BM-B
1196instrument processing software automatically produced this file when the
1197corresponding <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1198style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1199mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fxye</span></b></span>
1200file was created from the 12 detector raw data.</p>
1201
1202<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1203style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1204mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1205tree</span></b> window will have several entries </p>
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1229 <v:imagedata src="Fit%20Peaks_files/image001.png" o:title=""/>
1230</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=250
1231src="Fit%20Peaks_files/image001.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1232
1233<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1234powder pattern</p>
1235
1236<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1237 id="Picture_x0020_2" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:525pt;
1238 height:450pt;visibility:visible;mso-wrap-style:square'>
1239 <v:imagedata src="Fit%20Peaks_files/image002.png" o:title=""/>
1240</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1241src="Fit%20Peaks_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1242
1243<h2>Step 2: Select Limits </h2>
1244
1245<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has much
1246more data than we need, so it is helpful to cut down the range. Click on the <b
1247style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1248mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1249minor-latin'>Limits</span></b> item in the <b style='mso-bidi-font-weight:normal'><span
1250style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1251mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1252tree</span></b>. The small window is repainted. Use the <b style='mso-bidi-font-weight:
1253normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1254minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>changed</span></b>
1255row of entry boxes to set <span class=SpellE><b style='mso-bidi-font-weight:
1256normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1257minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span>
1258and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1259style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1260mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
1261to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1262mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1263minor-latin'>4</span></b> and <b style='mso-bidi-font-weight:normal'><span
1264style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1265mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>27.5</span></b>.
1266Notice on the plot that the limit lines have moved to these positions; the
1267green lower limit is just below the 1<sup>st</sup> peak and the red upper limit
1268is in a wide gap between peaks. You may also drag the limit lines to the
1269desired location or place them by a left mouse click on a data point for the
1270lower limit or a right click on a data point for the upper limit.</p>
1271
1272<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1273 id="Picture_x0020_3" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:225pt;
1274 height:120pt;visibility:visible;mso-wrap-style:square'>
1275 <v:imagedata src="Fit%20Peaks_files/image003.png" o:title=""/>
1276</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=160
1277src="Fit%20Peaks_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1278
1279<h2>Step 3: Determine Peak Positions</h2>
1280
1281<p class=MsoListParagraphCxSpFirst style='margin-left:39.0pt;mso-add-space:
1282auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1283style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1284style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
1285on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1286mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1287minor-latin'>Peak List</span></b> item in the <b style='mso-bidi-font-weight:
1288normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1289minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1290data tree</span></b>. This creates an empty window of peak positions (the <b
1291style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1292mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1293minor-latin'>Limits</span></b> window is erased). At this point it is wise <span
1294class=GramE>to<span style='mso-spacerun:yes'>  </span>zoom</span> in on the
1295data that will be used for indexing. </p>
1296
1297<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1298auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1299style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1300style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
1301on the Zoom button, <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1302 id="Picture_x0020_4" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:21.75pt;
1303 height:18.75pt;visibility:visible;mso-wrap-style:square'>
1304 <v:imagedata src="Fit%20Peaks_files/image004.jpg" o:title="" croptop="1f"
1305  cropbottom="-1f" cropleft="35827f" cropright="19224f"/>
1306</v:shape><![endif]--><![if !vml]><img border=0 width=29 height=25
1307src="Fit%20Peaks_files/image005.jpg" v:shapes="Picture_x0020_4"><![endif]></span>,
1308then press the left mouse in one corner of the region to be used; holding the
1309mouse button down, drag over the region to the opposite corner; a box will be
1310drawn over the region to be zoomed. </p>
1311
1312<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1313auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1314style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1315style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1316style='mso-bidi-font-weight:normal'>Important</b>: Click on the Zoom <span
1317style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5"
1318 o:spid="_x0000_i1042" type="#_x0000_t75" style='width:23.25pt;height:20.25pt;
1319 visibility:visible;mso-wrap-style:square'>
1320 <v:imagedata src="Fit%20Peaks_files/image004.jpg" o:title="" croptop="1f"
1321  cropbottom="-1f" cropleft="35827f" cropright="19224f"/>
1322</v:shape><![endif]--><![if !vml]><img border=0 width=31 height=27
1323src="Fit%20Peaks_files/image006.jpg" v:shapes="Picture_x0020_5"><![endif]></span><span
1324style='mso-spacerun:yes'> </span>button again to turn off the zoom mode. </p>
1325
1326<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1327auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1328style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1329style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Using
1330the left mouse button, click on a data point near the top of each peak to be
1331added to the peak list. It is usually best to start at the upper end of the
1332pattern as the next peak to pick isn’t obscured by the tool tip. As this is
1333done, a vertical blue line is drawn in the plot window<span
1334style='mso-spacerun:yes'>  </span>for each peak selected</p>
1335
1336<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1337auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
1338 o:spid="_x0000_i1041" type="#_x0000_t75" style='width:525pt;height:450pt;
1339 visibility:visible;mso-wrap-style:square'>
1340 <v:imagedata src="Fit%20Peaks_files/image007.png" o:title=""/>
1341</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1342src="Fit%20Peaks_files/image007.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1343
1344<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1345auto'><span class=GramE>and</span> peaks are added to the <b style='mso-bidi-font-weight:
1346normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1347minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak
1348List</span></b> window in order of increasing 2<span style='font-family:Symbol'>Q</span>.</p>
1349
1350<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1351auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
1352 o:spid="_x0000_i1040" type="#_x0000_t75" style='width:401.25pt;height:262.5pt;
1353 visibility:visible;mso-wrap-style:square'>
1354 <v:imagedata src="Fit%20Peaks_files/image008.png" o:title=""/>
1355</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=350
1356src="Fit%20Peaks_files/image008.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
1357
1358<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1359auto'>Note that if peaks are not being added, you probably have not exited zoom
1360mode.</p>
1361
1362<p class=MsoListParagraphCxSpLast style='margin-left:39.0pt;mso-add-space:auto'>Add
1363approximately 20-25 peaks total to the peak list (there will be 20 in this
1364example). Be sure to add the lowest angle peaks that are visible in the plot.
1365You may drag a peak position as needed; be sure the zoom/shift buttons are off.
1366A position may be deleted with a right click with the mouse on the blue line.</p>
1367
1368<h2>Step 4: Refine Peak Positions</h2>
1369
1370<p class=MsoNormal>This refinement proceeds stepwise; first doing the default
1371refinement and then adding <span class=GramE>a parameters</span> to complete
1372the fitting,</p>
1373
1374<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1375style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1376style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Refine
1377the peak intensities and the background. These parameters have their refinement
1378flags turned on by default. Use the menu item <b style='mso-bidi-font-weight:
1379normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1380minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak
1381Fitting/LSQ <span class=SpellE>PeakFit</span> </span></b>on the<b
1382style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1383mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1384minor-latin'> Peak List </span></b>window. Do <b style='mso-bidi-font-weight:
1385normal'>NOT</b> use the <b style='mso-bidi-font-weight:normal'><span
1386style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1387mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1388menu item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1389"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1390minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>
1391window; that it to be used for Rietveld/Pawley refinements. You will be asked
1392to save the current project before the fit will proceed; change directory if
1393desired and provide a suitable name (we assume <b style='mso-bidi-font-weight:
1394normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1395minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaB6</span></b>).
1396A window will show the progress of the refinement and will close when the
1397least-squares fit <span class=GramE>is</span> complete (usually very fast). The
1398plot is updated with the fit, the peak list window is updated with the new peak
1399values and a summary of the refinement is shown on the console window as well.</p>
1400
1401<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1402 id="Picture_x0020_8" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
1403 height:450pt;visibility:visible;mso-wrap-style:square'>
1404 <v:imagedata src="Fit%20Peaks_files/image009.png" o:title=""/>
1405</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1406src="Fit%20Peaks_files/image009.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
1407
1408<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1409 id="Picture_x0020_9" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:401.25pt;
1410 height:262.5pt;visibility:visible;mso-wrap-style:square'>
1411 <v:imagedata src="Fit%20Peaks_files/image010.png" o:title=""/>
1412</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=350
1413src="Fit%20Peaks_files/image010.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
1414
1415<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1416style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1417style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
1418add refinement of the peak positions. This can be done by clicking on all the refinement
1419flags for the individual peaks or it is possible to set them all at the same
1420time using this recipe: </p>
1421
1422<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1423auto;text-indent:-.25in;mso-list:l2 level2 lfo6'><![if !supportLists]><span
1424style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
1425style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1426class=GramE>single-click</span> on any value in the table to select it, for
1427example the first peak position. A black box appears around the value. </p>
1428
1429<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
1430text-indent:-.25in;mso-list:l2 level2 lfo6'><![if !supportLists]><span
1431style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
1432style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1433class=GramE>double-click</span> on the refine label above the peak position
1434check-boxes. The entire column of checkboxes is highlighted in blue. Press the <b
1435style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1436mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1437minor-latin'>y</span></b> key to turn on all refinement flags (<b
1438style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1439mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1440minor-latin'>n</span></b> would turn them off).</p>
1441
1442<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Next, repeat the
1443refinement using the <b style='mso-bidi-font-weight:normal'><span
1444style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1445mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak
1446Fitting/LSQ <span class=SpellE>PeakFit</span></span></b> menu item in the <b
1447style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1448mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1449minor-latin'>Peak List</span></b> window.</p>
1450
1451<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Now, select peak
1452widths for refinement. This can be done by refining sigma (Gaussian width)
1453and/or gamma (Lorentzian width) for individual peaks, but here we can constrain
1454the peaks to follow an instrumental broadening equation. Select the <b
1455style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1456mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1457minor-latin'>Instrumental Parameters</span></b> item in the data tree. This
1458opens a window for peak profile terms</p>
1459
1460<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1461 id="Picture_x0020_10" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:422.25pt;
1462 height:154.5pt;visibility:visible;mso-wrap-style:square'>
1463 <v:imagedata src="Fit%20Peaks_files/image011.png" o:title=""/>
1464</v:shape><![endif]--><![if !vml]><img border=0 width=563 height=206
1465src="Fit%20Peaks_files/image011.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
1466
1467<p class=MsoListParagraphCxSpFirst>The plot window shows the resolution curves
1468corresponding to the values of the Gaussian U, V, W, Lorentzian X &amp; Y
1469coefficients; ‘+’ marks show the individual values based on the sig &amp; gam
1470values for the peaks in Peak List. Select the refine flag checkbox for Gaussian
1471<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1472mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1473minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
1474style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1475mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>V</span></b>,
1476<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1477mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1478minor-latin'>W</span></b>, and Lorentzian <b style='mso-bidi-font-weight:normal'><span
1479style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1480mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>,
1481<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1482mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1483minor-latin'>Y</span></b>. </p>
1484
1485<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1486style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1487style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Then,
1488repeat the refinement. First click on the <b style='mso-bidi-font-weight:normal'><span
1489style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1490mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak List</span></b>
1491item in the data tree and then refine using the <b style='mso-bidi-font-weight:
1492normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1493minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak
1494Fitting/LSQ <span class=SpellE>PeakFit</span></span></b> menu item. At this
1495point a good fit should be seen by zooming in on individual peaks. (For example
1496see </p>
1497
1498<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1499 id="Picture_x0020_11" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
1500 height:450pt;visibility:visible;mso-wrap-style:square'>
1501 <v:imagedata src="Fit%20Peaks_files/image012.png" o:title=""/>
1502</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1503src="Fit%20Peaks_files/image012.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
1504
1505<p class=MsoListParagraphCxSpLast>The <span class=SpellE>Rwp</span> is ~6% as
1506shown on the console window. Again the <b style='mso-bidi-font-weight:normal'><span
1507style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1508mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak List</span></b>
1509entries are all updated with new values and those in <b style='mso-bidi-font-weight:
1510normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1511minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
1512Parameters</span></b> are also updated.</p>
1513
1514<h2><span class=GramE>Step 5.</span> Prepare Indexing Peak List</h2>
1515
1516<p class=MsoNormal>A separate list of peaks is kept for use in <span
1517class=SpellE>autoindexing</span>. It is found in the <b style='mso-bidi-font-weight:
1518normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1519minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Index
1520Peak List</span></b> item in the data tree. In the initially empty window
1521created by this action, use menu item <b style='mso-bidi-font-weight:normal'><span
1522style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1523mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Index Peaks
1524Operations/Load</span></b> to copy the fitted peaks from the <b
1525style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1526mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1527minor-latin'>Peak List</span></b>.</p>
1528
1529<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1530 id="Picture_x0020_12" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:367.5pt;
1531 height:225pt;visibility:visible;mso-wrap-style:square'>
1532 <v:imagedata src="Fit%20Peaks_files/image013.png" o:title=""/>
1533</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=300
1534src="Fit%20Peaks_files/image013.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
1535
1536<p class=MsoNormal>Note that by default all peaks are selected to be used. You
1537may choose to not use a fitted peak (e.g. if suspected it is from a
1538contaminant).</p>
1539
1540<h2><span class=GramE>Step 6.</span> Run <span class=SpellE>Autoindexing</span></h2>
1541
1542<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1543style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1544mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit Cells
1545List</span></b> data item. This brings up a window for indexing and cell
1546refinement options</p>
1547
1548<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1549 id="Picture_x0020_13" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:527.25pt;
1550 height:204pt;visibility:visible;mso-wrap-style:square'>
1551 <v:imagedata src="Fit%20Peaks_files/image014.png" o:title=""/>
1552</v:shape><![endif]--><![if !vml]><img border=0 width=703 height=272
1553src="Fit%20Peaks_files/image014.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
1554
1555<p class=MsoNormal>For the most rapid search (since we know the right answer),
1556select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1557mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1558minor-latin'>Cubic-P</span></b> and launch the search using menu item <b
1559style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1560mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1561minor-latin'>Cell Index/Index Cell</span></b>. The search then runs and the
1562console shows a running list of possible cells as they are found; the sorted by
1563M20 list of possible matching cells is shown in the <b style='mso-bidi-font-weight:
1564normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1565minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit
1566Cells List</span></b> window</p>
1567
1568<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1569 id="Picture_x0020_14" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:527.25pt;
1570 height:376.5pt;visibility:visible;mso-wrap-style:square'>
1571 <v:imagedata src="Fit%20Peaks_files/image015.png" o:title=""/>
1572</v:shape><![endif]--><![if !vml]><img border=0 width=703 height=502
1573src="Fit%20Peaks_files/image015.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
1574
1575<h2><span class=GramE>Step 7.</span> Review Cell Choices</h2>
1576
1577<p class=MsoNormal>Review the list of cells associated with the <b
1578style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1579mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1580minor-latin'>Unit Cells List</span></b> data item. Note that as one selects a
1581unit cell, the generated reflections for that cell are shown in the plot with
1582dashed red lines. Sliding the cursor over these lines shows a small popup
1583window with the indexed <span class=SpellE>hkl</span> for them. Note how the
1584first cell in the list (M20~3000) with a=5.87864 Å generates very many lines
1585with no corresponding peaks (NB: this solution might not always show up!)</p>
1586
1587<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1588 id="Picture_x0020_15" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
1589 height:450pt;visibility:visible;mso-wrap-style:square'>
1590 <v:imagedata src="Fit%20Peaks_files/image016.png" o:title=""/>
1591</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1592src="Fit%20Peaks_files/image016.png" v:shapes="Picture_x0020_15"><![endif]></span><span
1593style='mso-spacerun:yes'> </span></p>
1594
1595<p class=MsoNormal><span class=GramE>while</span> the (M20~600) cell with
1596a=2.93932 Å generates not enough lines to match all the peaks</p>
1597
1598<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1599 id="Picture_x0020_16" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
1600 height:450pt;visibility:visible;mso-wrap-style:square'>
1601 <v:imagedata src="Fit%20Peaks_files/image017.png" o:title=""/>
1602</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1603src="Fit%20Peaks_files/image017.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
1604
1605<h2><span class=GramE>Step 8.</span> Select/Refine Cell</h2>
1606
1607<p class=MsoNormal>Select the cell with M20 ~ 2900 with a = 4.1568 Å. This
1608indexes all peaks with almost a perfect fit to the peak positions (compare
1609dashed red lines to solid blue ones). Import the cell information using the <b
1610style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1611mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1612minor-latin'>Cell Index/Copy Cell</span></b> menu option. Then optimize the
1613cell by refining the lattice parameters and the two-theta zero: click on the
1614refine checkbox next to the <b style='mso-bidi-font-weight:normal'><span
1615style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1616mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Zero offset</span></b>
1617value and then the <b style='mso-bidi-font-weight:normal'><span
1618style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1619mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1620Index/Refine Cell</span></b> menu option. <span class=GramE>The a</span> cell
1621parameter value shifts from 4.15679 to 4.15684 when zero is refined. Press the <b
1622style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1623mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1624minor-latin'>Show refined <span class=SpellE>hkl</span> positions + Zero offset</span></b>
1625button to update the plot including the refined <b style='mso-bidi-font-weight:
1626normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1627minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Zero
1628offset</span></b> (in this case hardly anything happens!) </p>
1629
1630<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1631 id="Picture_x0020_17" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:527.25pt;
1632 height:334.5pt;visibility:visible;mso-wrap-style:square'>
1633 <v:imagedata src="Fit%20Peaks_files/image018.png" o:title=""/>
1634</v:shape><![endif]--><![if !vml]><img border=0 width=703 height=446
1635src="Fit%20Peaks_files/image018.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
1636
1637<p class=MsoNormal>Notice that a new entry heads the list in the <b
1638style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1639mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1640minor-latin'>Indexing Result</span></b> section of the <b style='mso-bidi-font-weight:
1641normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1642minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1643Index/Refine</span></b> window with an improved M20(=3614.66) and a new value
1644for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1645mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1646minor-latin'>Zero offset</span></b> is shown.</p>
1647
1648<p class=MsoNormal>(Optional) Finally, use of the <b style='mso-bidi-font-weight:
1649normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1650minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1651Index/New phase</span></b> menu option allows one to create a phase with these
1652lattice parameters in the data tree under <b style='mso-bidi-font-weight:normal'><span
1653style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1654mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases</span></b>.<span
1655style='mso-spacerun:yes'>  </span>A name for the new phase is requested. This
1656creates the tree item <b style='mso-bidi-font-weight:normal'><span
1657style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1658mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases</span></b>
1659(if it wasn’t already present). This new phase can be used in future analysis
1660(e.g. Rietveld or Pawley refinement).</p>
1661
1662<p class=MsoNormal>To continue with the second part of this exercise, <span
1663class=GramE>do the menu item</span> <b style='mso-bidi-font-weight:normal'><span
1664style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1665mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>File/Close
1666project</span></b> in the <b style='mso-bidi-font-weight:normal'><span
1667style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1668mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1669tree </span></b>window. You will be asked if you want it saved; if <span
1670class=GramE><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;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> then all the
1673peak fitting/indexing &amp; cell refinement results will be saved to the <b
1674style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1675mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1676minor-latin'>LaB6.gpx</span></b> file. If <b style='mso-bidi-font-weight:normal'><span
1677style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1678mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>No</span></b>
1679then the file will remain as it was when created at Step 4 above.</p>
1680
1681<h1>2<sup>nd</sup> Fit Peaks/<span class=SpellE>Autoindexing</span> in GSAS-II </h1>
1682
1683<p class=MsoNormal>In this exercise we will fit peaks and index them for the
1684new mineral <span class=SpellE>jadarite</span> (aka “kryptonite”). The data was
1685also collected on 11BM-B at APS. The unit cell is monoclinic so is a more
1686substantial test of the indexing capability of GSAS-II.</p>
1687
1688<h2><span class=GramE>Step 1.</span> Read in the data. </h2>
1689
1690<p class=MsoNormal>The file is <b style='mso-bidi-font-weight:normal'><span
1691style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1692mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>\Exercises\<span
1693class=SpellE>krptonite</span>\11bmb_6231.fxye</span></b>; it has a
1694corresponding <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1695style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1696mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>prm</span></b></span>
1697file. Load them in &amp; the plot is</p>
1698
1699<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1700 id="Picture_x0020_18" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
1701 height:450pt;visibility:visible;mso-wrap-style:square'>
1702 <v:imagedata src="Fit%20Peaks_files/image019.png" o:title=""/>
1703</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1704src="Fit%20Peaks_files/image019.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
1705
1706<p class=MsoNormal>I’ve zoomed in &amp; shifted the plot some to highlight the
1707lower part of the pattern.</p>
1708
1709<h2>Step 2 Set limits</h2>
1710
1711<p class=MsoNormal>Set the limits as <b style='mso-bidi-font-weight:normal'><span
1712style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1713mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>3</span></b>
1714and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1715mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1716minor-latin'>10</span></b>.</p>
1717
1718<h2>Step 3 Pick peaks</h2>
1719
1720<p class=MsoNormal>Pick all peaks you can see between the limits (including the
1721small ones). Note some peaks have shoulders most notably at 5.07, 6.04,
17227.81deg. I found 28 peaks (there were a few very weak ones I skipped – they
1723might be from a second phase? We’ll see later).</p>
1724
1725<p class=MsoNormal><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_s1026"
1726 type="#_x0000_t75" style='position:absolute;margin-left:0;margin-top:0;
1727 width:525pt;height:450pt;z-index:251658240;visibility:visible;
1728 mso-wrap-style:square;mso-width-percent:0;mso-height-percent:0;
1729 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1730 mso-wrap-distance-bottom:0;mso-position-horizontal:left;
1731 mso-position-horizontal-relative:text;mso-position-vertical:top;
1732 mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
1733 mso-width-relative:page;mso-height-relative:page'>
1734 <v:imagedata src="Fit%20Peaks_files/image020.png" o:title=""/>
1735 <w:wrap type="square"/>
1736</v:shape><![endif]--><![if !vml]><img width=700 height=600
1737src="Fit%20Peaks_files/image020.png" align=left hspace=12 v:shapes="Picture_x0020_19"><![endif]><br
1738clear=all style='mso-special-character:line-break'>
1739</p>
1740
1741<h2><span class=GramE>Step 4.</span> Refine peaks</h2>
1742
1743<p class=MsoNormal>Following the steps above, refine the peaks and the profile
1744shape parameters in <b style='mso-bidi-font-weight:normal'><span
1745style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1746mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
1747Parameters</span></b>. You will be asked for a project file name at the first
1748refinement (I used ‘<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1749style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1750mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>jadarite</span></b></span><b
1751style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1752mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1753minor-latin'>’</span></b>). In the end my refinement converged at <span
1754class=SpellE>Rwp</span>=13.18% and some peaks do show some discrepancy as the
1755sample is more complex than the simple <b style='mso-bidi-font-weight:normal'><span
1756style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1757mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>,
1758<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1759mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1760minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:normal'><span
1761style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1762mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>W</span></b>,
1763<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1764mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1765minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:normal'><span
1766style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1767mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Y</span></b>
1768model can accommodate. However, this is good enough to proceed.</p>
1769
1770<h2><span class=GramE>Step 5.</span> Prepare Indexing Peak List</h2>
1771
1772<p class=MsoNormal>As before do <b style='mso-bidi-font-weight:normal'><span
1773style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1774mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Operations/Load/Reload</span></b>
1775in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1776mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1777minor-latin'>Index Peak List</span></b> window.</p>
1778
1779<h2><span class=GramE>Step 6.</span> Index the cell</h2>
1780
1781<p class=MsoNormal>Let’s assume that we know the cell in primitive monoclinic.
1782In a real world case we wouldn’t know this and we would have to try each <span
1783class=SpellE>Bravais</span> lattice. These can be done as a group, but it takes
1784time to go through all the bad cases.</p>
1785
1786<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
1787style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1788mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Monoclinic-P</span></b>
1789and do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1790mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1791minor-latin'>Cell Index/Refine/Index cell</span></b> in the <b
1792style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1793mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1794minor-latin'>Unit Cells List</span></b> window. Progress will be much slower
1795and suitable results will be slow in coming so be patient. Watch the console
1796window; the right answer will have an obviously large M20 (~630) and a volume
1797of ~594Å<sup>3</sup> (10<sup>th</sup> column of console display). Once this is
1798seen (it may take more than one try to get this) you can stop the indexing
1799search by pressing <b style='mso-bidi-font-weight:normal'><span
1800style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1801mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cancel</span></b>
1802on the progress bar window. It may take more than one press to fully stop it.
1803My result was </p>
1804
1805<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1806 id="Picture_x0020_20" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:527.25pt;
1807 height:376.5pt;visibility:visible;mso-wrap-style:square'>
1808 <v:imagedata src="Fit%20Peaks_files/image021.png" o:title=""/>
1809</v:shape><![endif]--><![if !vml]><img border=0 width=703 height=502
1810src="Fit%20Peaks_files/image021.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
1811
1812<p class=MsoNormal>Notice an equally good M20 result with twice the volume. The
1813plot shows every peak indexed including a couple of weak peaks not selected for
1814the peak fitting.</p>
1815
1816<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1817 id="Picture_x0020_21" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt;
1818 height:450pt;visibility:visible;mso-wrap-style:square'>
1819 <v:imagedata src="Fit%20Peaks_files/image022.png" o:title=""/>
1820</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1821src="Fit%20Peaks_files/image022.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
1822
1823<p class=MsoNormal>Although the weak peak at 2<span style='font-family:Symbol;
1824mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
1825symbol;mso-symbol-font-family:Symbol'>Q</span></span>~7.3 has a shoulder that
1826wasn’t indexed. I presume that is a contaminant. By sliding the cursor over the
1827index lines without any visible peak you can see that the missing ones are
1828(010, 100, 001, 110, 030, 111, 20-1, 10-2, 041, 050, 21-2, 23-1, 22-2, 141,
1829201,102, 15-1, 112, &amp; 24-1). Many of these are accidental but the 0k0; k&#8800;2n
1830and h0l; h+l&#8800;2n ones characterize the space group P2<sub>1</sub>/n. Armed
1831with this information you can <b style='mso-bidi-font-weight:normal'><span
1832style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1833mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make new
1834phase</span></b> for the indexed cell (I called it ‘<b style='mso-bidi-font-weight:
1835normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1836minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>kryptonite’</span></b>)
1837and set the space group in the <b style='mso-bidi-font-weight:normal'><span
1838style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1839mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase Data
1840for kryptonite</span></b> window.</p>
1841
1842<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1843 id="Picture_x0020_22" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:597.75pt;
1844 height:214.5pt;visibility:visible;mso-wrap-style:square'>
1845 <v:imagedata src="Fit%20Peaks_files/image023.png" o:title=""/>
1846</v:shape><![endif]--><![if !vml]><img border=0 width=797 height=286
1847src="Fit%20Peaks_files/image023.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1848
1849<p class=MsoNormal>Setting the space group will show a window with some
1850information. Press <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-theme-font:minor-latin'>OK</span></b>
1853to close it.</p>
1854
1855<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1856 id="Picture_x0020_23" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:333.75pt;
1857 height:209.25pt;visibility:visible;mso-wrap-style:square'>
1858 <v:imagedata src="Fit%20Peaks_files/image024.png" o:title=""/>
1859</v:shape><![endif]--><![if !vml]><img border=0 width=445 height=279
1860src="Fit%20Peaks_files/image024.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
1861
1862<p class=MsoNormal>This concludes this exercise. The features of the <b
1863style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1864mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1865minor-latin'>Phase Data</span></b> window will be presented in other exercises.</p>
1866
1867</div>
1868
1869</body>
1870
1871</html>
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