source: trunk/help/Fit Peaks.htm @ 1434

Last change on this file since 1434 was 1434, checked in by vondreele, 8 years ago

fix properties

  • Property svn:mime-type set to text/html
File size: 110.7 KB
Line 
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23  <o:Author>Von Dreele</o:Author>
24  <o:LastAuthor>Von Dreele</o:LastAuthor>
25  <o:Revision>2</o:Revision>
26  <o:TotalTime>845</o:TotalTime>
27  <o:Created>2014-07-21T14:48:00Z</o:Created>
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32  <o:Company>Argonne National Laboratory</o:Company>
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384        mso-outline-level:1;
385        font-size:24.0pt;
386        font-family:"Times New Roman","serif";
387        mso-fareast-font-family:"Times New Roman";
388        mso-fareast-theme-font:minor-fareast;
389        font-weight:bold;}
390h2
391        {mso-style-noshow:yes;
392        mso-style-priority:9;
393        mso-style-qformat:yes;
394        mso-style-link:"Heading 2 Char";
395        mso-margin-top-alt:auto;
396        margin-right:0in;
397        mso-margin-bottom-alt:auto;
398        margin-left:0in;
399        mso-pagination:widow-orphan;
400        mso-outline-level:2;
401        font-size:18.0pt;
402        font-family:"Times New Roman","serif";
403        mso-fareast-font-family:"Times New Roman";
404        mso-fareast-theme-font:minor-fareast;
405        font-weight:bold;}
406h3
407        {mso-style-noshow:yes;
408        mso-style-priority:9;
409        mso-style-qformat:yes;
410        mso-style-link:"Heading 3 Char";
411        mso-margin-top-alt:auto;
412        margin-right:0in;
413        mso-margin-bottom-alt:auto;
414        margin-left:0in;
415        mso-pagination:widow-orphan;
416        mso-outline-level:3;
417        font-size:13.5pt;
418        font-family:"Times New Roman","serif";
419        mso-fareast-font-family:"Times New Roman";
420        mso-fareast-theme-font:minor-fareast;
421        font-weight:bold;}
422h4
423        {mso-style-noshow:yes;
424        mso-style-priority:9;
425        mso-style-qformat:yes;
426        mso-style-link:"Heading 4 Char";
427        mso-style-next:Normal;
428        margin-top:10.0pt;
429        margin-right:0in;
430        margin-bottom:0in;
431        margin-left:0in;
432        margin-bottom:.0001pt;
433        mso-pagination:widow-orphan lines-together;
434        page-break-after:avoid;
435        mso-outline-level:4;
436        font-size:13.0pt;
437        font-family:"Cambria","serif";
438        mso-ascii-font-family:Cambria;
439        mso-ascii-theme-font:major-latin;
440        mso-fareast-font-family:"Times New Roman";
441        mso-fareast-theme-font:major-fareast;
442        mso-hansi-font-family:Cambria;
443        mso-hansi-theme-font:major-latin;
444        mso-bidi-font-family:"Times New Roman";
445        mso-bidi-theme-font:major-bidi;
446        color:#4F81BD;
447        mso-themecolor:accent1;
448        font-weight:bold;
449        font-style:italic;}
450h5
451        {mso-style-noshow:yes;
452        mso-style-priority:9;
453        mso-style-qformat:yes;
454        mso-style-link:"Heading 5 Char";
455        mso-margin-top-alt:auto;
456        margin-right:0in;
457        mso-margin-bottom-alt:auto;
458        margin-left:0in;
459        mso-pagination:widow-orphan;
460        mso-outline-level:5;
461        font-size:12.0pt;
462        font-family:"Times New Roman","serif";
463        mso-fareast-font-family:"Times New Roman";
464        mso-fareast-theme-font:minor-fareast;
465        color:#4F4FFF;
466        font-weight:bold;}
467p.MsoTitle, li.MsoTitle, div.MsoTitle
468        {mso-style-noshow:yes;
469        mso-style-priority:10;
470        mso-style-unhide:no;
471        mso-style-qformat:yes;
472        mso-style-link:"Title Char";
473        mso-style-next:Normal;
474        margin-top:0in;
475        margin-right:0in;
476        margin-bottom:15.0pt;
477        margin-left:0in;
478        mso-add-space:auto;
479        mso-pagination:widow-orphan;
480        border:none;
481        mso-border-bottom-alt:solid #4F81BD 1.0pt;
482        mso-border-bottom-themecolor:accent1;
483        padding:0in;
484        mso-padding-alt:0in 0in 4.0pt 0in;
485        font-size:26.0pt;
486        font-family:"Cambria","serif";
487        mso-ascii-font-family:Cambria;
488        mso-ascii-theme-font:major-latin;
489        mso-fareast-font-family:"Times New Roman";
490        mso-fareast-theme-font:major-fareast;
491        mso-hansi-font-family:Cambria;
492        mso-hansi-theme-font:major-latin;
493        mso-bidi-font-family:"Times New Roman";
494        mso-bidi-theme-font:major-bidi;
495        color:#17365D;
496        mso-themecolor:text2;
497        mso-themeshade:191;
498        letter-spacing:.25pt;
499        mso-font-kerning:14.0pt;}
500p.MsoTitleCxSpFirst, li.MsoTitleCxSpFirst, div.MsoTitleCxSpFirst
501        {mso-style-noshow:yes;
502        mso-style-priority:10;
503        mso-style-unhide:no;
504        mso-style-qformat:yes;
505        mso-style-link:"Title Char";
506        mso-style-next:Normal;
507        mso-style-type:export-only;
508        margin:0in;
509        margin-bottom:.0001pt;
510        mso-add-space:auto;
511        mso-pagination:widow-orphan;
512        border:none;
513        mso-border-bottom-alt:solid #4F81BD 1.0pt;
514        mso-border-bottom-themecolor:accent1;
515        padding:0in;
516        mso-padding-alt:0in 0in 4.0pt 0in;
517        font-size:26.0pt;
518        font-family:"Cambria","serif";
519        mso-ascii-font-family:Cambria;
520        mso-ascii-theme-font:major-latin;
521        mso-fareast-font-family:"Times New Roman";
522        mso-fareast-theme-font:major-fareast;
523        mso-hansi-font-family:Cambria;
524        mso-hansi-theme-font:major-latin;
525        mso-bidi-font-family:"Times New Roman";
526        mso-bidi-theme-font:major-bidi;
527        color:#17365D;
528        mso-themecolor:text2;
529        mso-themeshade:191;
530        letter-spacing:.25pt;
531        mso-font-kerning:14.0pt;}
532p.MsoTitleCxSpMiddle, li.MsoTitleCxSpMiddle, div.MsoTitleCxSpMiddle
533        {mso-style-noshow:yes;
534        mso-style-priority:10;
535        mso-style-unhide:no;
536        mso-style-qformat:yes;
537        mso-style-link:"Title Char";
538        mso-style-next:Normal;
539        mso-style-type:export-only;
540        margin:0in;
541        margin-bottom:.0001pt;
542        mso-add-space:auto;
543        mso-pagination:widow-orphan;
544        border:none;
545        mso-border-bottom-alt:solid #4F81BD 1.0pt;
546        mso-border-bottom-themecolor:accent1;
547        padding:0in;
548        mso-padding-alt:0in 0in 4.0pt 0in;
549        font-size:26.0pt;
550        font-family:"Cambria","serif";
551        mso-ascii-font-family:Cambria;
552        mso-ascii-theme-font:major-latin;
553        mso-fareast-font-family:"Times New Roman";
554        mso-fareast-theme-font:major-fareast;
555        mso-hansi-font-family:Cambria;
556        mso-hansi-theme-font:major-latin;
557        mso-bidi-font-family:"Times New Roman";
558        mso-bidi-theme-font:major-bidi;
559        color:#17365D;
560        mso-themecolor:text2;
561        mso-themeshade:191;
562        letter-spacing:.25pt;
563        mso-font-kerning:14.0pt;}
564p.MsoTitleCxSpLast, li.MsoTitleCxSpLast, div.MsoTitleCxSpLast
565        {mso-style-noshow:yes;
566        mso-style-priority:10;
567        mso-style-unhide:no;
568        mso-style-qformat:yes;
569        mso-style-link:"Title Char";
570        mso-style-next:Normal;
571        mso-style-type:export-only;
572        margin-top:0in;
573        margin-right:0in;
574        margin-bottom:15.0pt;
575        margin-left:0in;
576        mso-add-space:auto;
577        mso-pagination:widow-orphan;
578        border:none;
579        mso-border-bottom-alt:solid #4F81BD 1.0pt;
580        mso-border-bottom-themecolor:accent1;
581        padding:0in;
582        mso-padding-alt:0in 0in 4.0pt 0in;
583        font-size:26.0pt;
584        font-family:"Cambria","serif";
585        mso-ascii-font-family:Cambria;
586        mso-ascii-theme-font:major-latin;
587        mso-fareast-font-family:"Times New Roman";
588        mso-fareast-theme-font:major-fareast;
589        mso-hansi-font-family:Cambria;
590        mso-hansi-theme-font:major-latin;
591        mso-bidi-font-family:"Times New Roman";
592        mso-bidi-theme-font:major-bidi;
593        color:#17365D;
594        mso-themecolor:text2;
595        mso-themeshade:191;
596        letter-spacing:.25pt;
597        mso-font-kerning:14.0pt;}
598a:link, span.MsoHyperlink
599        {mso-style-noshow:yes;
600        mso-style-priority:99;
601        color:blue;
602        text-decoration:underline;
603        text-underline:single;}
604a:visited, span.MsoHyperlinkFollowed
605        {mso-style-noshow:yes;
606        mso-style-priority:99;
607        color:purple;
608        text-decoration:underline;
609        text-underline:single;}
610p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
611        {mso-style-noshow:yes;
612        mso-style-priority:99;
613        mso-style-link:"Document Map Char";
614        margin:0in;
615        margin-bottom:.0001pt;
616        mso-pagination:widow-orphan;
617        font-size:8.0pt;
618        font-family:"Tahoma","sans-serif";
619        mso-fareast-font-family:"Times New Roman";
620        mso-fareast-theme-font:minor-fareast;}
621p
622        {mso-style-noshow:yes;
623        mso-style-priority:99;
624        mso-margin-top-alt:auto;
625        margin-right:0in;
626        mso-margin-bottom-alt:auto;
627        margin-left:0in;
628        mso-pagination:widow-orphan;
629        font-size:12.0pt;
630        font-family:"Times New Roman","serif";
631        mso-fareast-font-family:"Times New Roman";
632        mso-fareast-theme-font:minor-fareast;}
633pre
634        {mso-style-noshow:yes;
635        mso-style-priority:99;
636        mso-style-link:"HTML Preformatted Char";
637        margin:0in;
638        margin-bottom:.0001pt;
639        mso-pagination:widow-orphan;
640        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;
641        font-size:10.0pt;
642        font-family:"Courier New";
643        mso-fareast-font-family:"Times New Roman";}
644p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
645        {mso-style-noshow:yes;
646        mso-style-priority:99;
647        mso-style-link:"Balloon Text Char";
648        margin:0in;
649        margin-bottom:.0001pt;
650        mso-pagination:widow-orphan;
651        font-size:8.0pt;
652        font-family:"Tahoma","sans-serif";
653        mso-fareast-font-family:"Times New Roman";
654        mso-fareast-theme-font:minor-fareast;}
655span.MsoPlaceholderText
656        {mso-style-noshow:yes;
657        mso-style-priority:99;
658        mso-style-unhide:no;
659        color:gray;}
660p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
661        {mso-style-noshow:yes;
662        mso-style-priority:1;
663        mso-style-unhide:no;
664        mso-style-qformat:yes;
665        mso-style-parent:"";
666        margin:0in;
667        margin-bottom:.0001pt;
668        mso-pagination:widow-orphan;
669        font-size:12.0pt;
670        font-family:"Times New Roman","serif";
671        mso-fareast-font-family:"Times New Roman";
672        mso-fareast-theme-font:minor-fareast;}
673p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
674        {mso-style-noshow:yes;
675        mso-style-priority:34;
676        mso-style-unhide:no;
677        mso-style-qformat:yes;
678        margin-top:0in;
679        margin-right:0in;
680        margin-bottom:0in;
681        margin-left:.5in;
682        margin-bottom:.0001pt;
683        mso-add-space:auto;
684        mso-pagination:widow-orphan;
685        font-size:12.0pt;
686        font-family:"Times New Roman","serif";
687        mso-fareast-font-family:"Times New Roman";
688        mso-fareast-theme-font:minor-fareast;}
689p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
690        {mso-style-noshow:yes;
691        mso-style-priority:34;
692        mso-style-unhide:no;
693        mso-style-qformat:yes;
694        mso-style-type:export-only;
695        margin-top:0in;
696        margin-right:0in;
697        margin-bottom:0in;
698        margin-left:.5in;
699        margin-bottom:.0001pt;
700        mso-add-space:auto;
701        mso-pagination:widow-orphan;
702        font-size:12.0pt;
703        font-family:"Times New Roman","serif";
704        mso-fareast-font-family:"Times New Roman";
705        mso-fareast-theme-font:minor-fareast;}
706p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
707        {mso-style-noshow:yes;
708        mso-style-priority:34;
709        mso-style-unhide:no;
710        mso-style-qformat:yes;
711        mso-style-type:export-only;
712        margin-top:0in;
713        margin-right:0in;
714        margin-bottom:0in;
715        margin-left:.5in;
716        margin-bottom:.0001pt;
717        mso-add-space:auto;
718        mso-pagination:widow-orphan;
719        font-size:12.0pt;
720        font-family:"Times New Roman","serif";
721        mso-fareast-font-family:"Times New Roman";
722        mso-fareast-theme-font:minor-fareast;}
723p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
724        {mso-style-noshow:yes;
725        mso-style-priority:34;
726        mso-style-unhide:no;
727        mso-style-qformat:yes;
728        mso-style-type:export-only;
729        margin-top:0in;
730        margin-right:0in;
731        margin-bottom:0in;
732        margin-left:.5in;
733        margin-bottom:.0001pt;
734        mso-add-space:auto;
735        mso-pagination:widow-orphan;
736        font-size:12.0pt;
737        font-family:"Times New Roman","serif";
738        mso-fareast-font-family:"Times New Roman";
739        mso-fareast-theme-font:minor-fareast;}
740span.MsoIntenseReference
741        {mso-style-priority:32;
742        mso-style-unhide:no;
743        mso-style-qformat:yes;
744        font-variant:small-caps;
745        color:#C0504D;
746        mso-themecolor:accent2;
747        letter-spacing:.25pt;
748        font-weight:bold;
749        text-decoration:underline;
750        text-underline:single;}
751span.Heading1Char
752        {mso-style-name:"Heading 1 Char";
753        mso-style-priority:9;
754        mso-style-unhide:no;
755        mso-style-locked:yes;
756        mso-style-link:"Heading 1";
757        mso-ansi-font-size:24.0pt;
758        mso-bidi-font-size:24.0pt;
759        font-family:"Times New Roman","serif";
760        mso-ascii-font-family:"Times New Roman";
761        mso-fareast-font-family:"Times New Roman";
762        mso-fareast-theme-font:minor-fareast;
763        mso-hansi-font-family:"Times New Roman";
764        mso-bidi-font-family:"Times New Roman";
765        mso-font-kerning:18.0pt;
766        font-weight:bold;}
767span.Heading2Char
768        {mso-style-name:"Heading 2 Char";
769        mso-style-noshow:yes;
770        mso-style-priority:9;
771        mso-style-unhide:no;
772        mso-style-locked:yes;
773        mso-style-link:"Heading 2";
774        mso-ansi-font-size:18.0pt;
775        mso-bidi-font-size:18.0pt;
776        font-family:"Times New Roman","serif";
777        mso-ascii-font-family:"Times New Roman";
778        mso-fareast-font-family:"Times New Roman";
779        mso-fareast-theme-font:minor-fareast;
780        mso-hansi-font-family:"Times New Roman";
781        mso-bidi-font-family:"Times New Roman";
782        font-weight:bold;}
783span.Heading3Char
784        {mso-style-name:"Heading 3 Char";
785        mso-style-noshow:yes;
786        mso-style-priority:9;
787        mso-style-unhide:no;
788        mso-style-locked:yes;
789        mso-style-link:"Heading 3";
790        mso-ansi-font-size:13.5pt;
791        mso-bidi-font-size:13.5pt;
792        font-family:"Times New Roman","serif";
793        mso-ascii-font-family:"Times New Roman";
794        mso-fareast-font-family:"Times New Roman";
795        mso-fareast-theme-font:minor-fareast;
796        mso-hansi-font-family:"Times New Roman";
797        mso-bidi-font-family:"Times New Roman";
798        font-weight:bold;}
799span.Heading4Char
800        {mso-style-name:"Heading 4 Char";
801        mso-style-noshow:yes;
802        mso-style-priority:9;
803        mso-style-unhide:no;
804        mso-style-locked:yes;
805        mso-style-link:"Heading 4";
806        mso-ansi-font-size:13.0pt;
807        mso-bidi-font-size:13.0pt;
808        font-family:"Cambria","serif";
809        mso-ascii-font-family:Cambria;
810        mso-ascii-theme-font:major-latin;
811        mso-fareast-font-family:"Times New Roman";
812        mso-fareast-theme-font:major-fareast;
813        mso-hansi-font-family:Cambria;
814        mso-hansi-theme-font:major-latin;
815        mso-bidi-font-family:"Times New Roman";
816        mso-bidi-theme-font:major-bidi;
817        color:#4F81BD;
818        mso-themecolor:accent1;
819        font-weight:bold;
820        font-style:italic;}
821span.Heading5Char
822        {mso-style-name:"Heading 5 Char";
823        mso-style-noshow:yes;
824        mso-style-priority:9;
825        mso-style-unhide:no;
826        mso-style-locked:yes;
827        mso-style-link:"Heading 5";
828        mso-ansi-font-size:12.0pt;
829        mso-bidi-font-size:12.0pt;
830        font-family:"Times New Roman","serif";
831        mso-ascii-font-family:"Times New Roman";
832        mso-fareast-font-family:"Times New Roman";
833        mso-fareast-theme-font:minor-fareast;
834        mso-hansi-font-family:"Times New Roman";
835        mso-bidi-font-family:"Times New Roman";
836        color:#4F4FFF;
837        font-weight:bold;}
838span.HTMLPreformattedChar
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1113</head>
1114
1115<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1116
1117<div class=WordSection1>
1118
1119<h1>Fit Peaks/Autoindexing in GSAS-II </h1>
1120
1121<p class=MsoNormal>In this exercise you will use GSAS-II to search for a unit
1122cell that matches a set of diffraction peaks -- a process known as
1123auto-indexing. First peaks must be located and optimized and then indexing can
1124be done.</p>
1125
1126<p class=MsoNormal>If you have not done so already, <a
1127href="Starting%20GSAS.htm">start GSAS-II</a>.</p>
1128
1129<h2>Step 1: read in the data file</h2>
1130
1131<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1132style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1133style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1134the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1135mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1136Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder
1137data file</span></b> menu item to read the data file into the current GSAS-II
1138project. This read option is set to read any of the powder data formats defined
1139for GSAS (angles in centidegrees, TOF in µsec). Other submenu items will read
1140the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1141mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1142Calibri;mso-bidi-theme-font:minor-latin'>cif</span></b> format or the <b
1143style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1144mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1145Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b> format (angles in
1146degrees) used by Topas, etc.<span style='mso-spacerun:yes'>  </span>Change the
1147file directory to <b style='mso-bidi-font-weight:normal'><span
1148style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1149mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1150minor-latin'>Exercises/LaB6</span></b><span style='font-family:"Calibri","sans-serif";
1151mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1152Calibri;mso-bidi-theme-font:minor-latin'> to find the file; you may need to
1153change the file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b>
1154to find the desired file.</span></p>
1155
1156<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1157style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1158style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1159the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1160mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1161Calibri;mso-bidi-theme-font:minor-latin'>11bmb_3844.fxye</span></b><span
1162style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1163mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1164minor-latin'> data</span> file in the first dialog and press <b
1165style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1166mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1167Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
1168Dialog box asking <b style='mso-bidi-font-weight:normal'><span
1169style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1170mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1171minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
1172normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1173minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1174mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
1175
1176<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1177style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1178style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
1179file <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1180mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1181Calibri;mso-bidi-theme-font:minor-latin'>11bmb_3844.prm</span></b> instrument
1182parameter file is automatically selected; it was produced by 11BM-B instrument
1183processing software when the corresponding <b style='mso-bidi-font-weight:normal'><span
1184style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1185mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1186minor-latin'>fxye</span></b> file was created from the 12 detector raw data. If
1187absent or the name doesn’t match the data file name, a file dialog will appear
1188for you to select the correct instrument parameter file.</p>
1189
1190<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1191style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1192mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1193minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1194
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1220
1221<p class=MsoNormal>and the plot window will show the powder pattern</p>
1222
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1226 <v:imagedata src="Fit%20Peaks_files/image002.png" o:title=""/>
1227</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1228src="Fit%20Peaks_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1229
1230<h2>Step 2: Select Limits </h2>
1231
1232<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has much
1233more data than we need, so it is helpful to cut down the range. Click on the <b
1234style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1235mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1236Calibri;mso-bidi-theme-font:minor-latin'>Limits</span></b> item in the <b
1237style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1238mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1239Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. The
1240small window is repainted. Use the <b style='mso-bidi-font-weight:normal'><span
1241style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1242mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1243minor-latin'>changed</span></b> row of entry boxes to set <b style='mso-bidi-font-weight:
1244normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1245minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1246mso-bidi-theme-font:minor-latin'>Tmin</span></b> and <b style='mso-bidi-font-weight:
1247normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1248minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1249mso-bidi-theme-font:minor-latin'>Tmax</span></b> to <b style='mso-bidi-font-weight:
1250normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1251minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1252mso-bidi-theme-font:minor-latin'>4</span></b> and <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-font-family:Calibri;
1255mso-bidi-theme-font:minor-latin'>27.5</span></b>. Notice on the plot that the
1256limit lines have moved to these positions; the green lower limit is just below
1257the 1<sup>st</sup> peak and the red upper limit is in a wide gap between peaks.
1258You may also drag the limit lines to the desired location or place them by a
1259left mouse click on a data point for the lower limit or a right click on a data
1260point for the upper limit.</p>
1261
1262<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1263 id="Picture_x0020_29" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:226.5pt;
1264 height:123.75pt;visibility:visible;mso-wrap-style:square'>
1265 <v:imagedata src="Fit%20Peaks_files/image003.png" o:title=""/>
1266</v:shape><![endif]--><![if !vml]><img border=0 width=302 height=165
1267src="Fit%20Peaks_files/image003.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
1268
1269<h2>Step 3: Determine Peak Positions</h2>
1270
1271<p class=MsoListParagraphCxSpFirst style='margin-left:39.0pt;mso-add-space:
1272auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1273style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1274style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
1275on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1276mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1277Calibri;mso-bidi-theme-font:minor-latin'>Peak List</span></b> item in the <b
1278style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1279mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1280Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. This
1281creates an empty window of peak positions (the <b style='mso-bidi-font-weight:
1282normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1283minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1284mso-bidi-theme-font:minor-latin'>Limits</span></b> window is erased). At this
1285point it is wise to zoom in on the data that will be used for indexing. </p>
1286
1287<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1288auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1289style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1290style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
1291on the Zoom button, <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1292 id="Picture_x0020_4" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:21.75pt;
1293 height:18.75pt;visibility:visible;mso-wrap-style:square'>
1294 <v:imagedata src="Fit%20Peaks_files/image004.jpg" o:title="" croptop="1f"
1295  cropbottom="-1f" cropleft="35827f" cropright="19224f"/>
1296</v:shape><![endif]--><![if !vml]><img border=0 width=29 height=25
1297src="Fit%20Peaks_files/image005.jpg" v:shapes="Picture_x0020_4"><![endif]></span>,
1298then press the left mouse in one corner of the region to be used; holding the
1299mouse button down, drag over the region to the opposite corner; a box will be
1300drawn over the region to be zoomed. </p>
1301
1302<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1303auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1304style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1305style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1306style='mso-bidi-font-weight:normal'>Important</b>: Click on the Zoom <span
1307style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5"
1308 o:spid="_x0000_i1048" type="#_x0000_t75" style='width:23.25pt;height:20.25pt;
1309 visibility:visible;mso-wrap-style:square'>
1310 <v:imagedata src="Fit%20Peaks_files/image004.jpg" o:title="" croptop="1f"
1311  cropbottom="-1f" cropleft="35827f" cropright="19224f"/>
1312</v:shape><![endif]--><![if !vml]><img border=0 width=31 height=27
1313src="Fit%20Peaks_files/image006.jpg" v:shapes="Picture_x0020_5"><![endif]></span><span
1314style='mso-spacerun:yes'> </span>button again to turn off the zoom mode. </p>
1315
1316<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1317auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1318style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1319style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Under
1320<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1321mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak Fitting</span></b>
1322in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1323mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>
1324window select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1325"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1326minor-latin'>Auto search</span></b>. The plot window will immediately show that
1327all peaks were picked with a blue vertical line on each one</p>
1328
1329<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1330auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_27"
1331 o:spid="_x0000_i1047" type="#_x0000_t75" style='width:525pt;height:450pt;
1332 visibility:visible;mso-wrap-style:square'>
1333 <v:imagedata src="Fit%20Peaks_files/image007.png" o:title=""/>
1334</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1335src="Fit%20Peaks_files/image007.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
1336
1337<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1338auto'>and peaks are shown in the <b style='mso-bidi-font-weight:normal'><span
1339style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1340mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1341minor-latin'>Peak List</span></b> window in order of increasing 2<span
1342style='font-family:Symbol'>Q</span>.</p>
1343
1344<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1345auto'><!--[if mso & !supportInlineShapes & supportFields]><span
1346style='mso-element:field-begin;mso-field-lock:yes'></span><span
1347style='mso-spacerun:yes'> </span>SHAPE <span
1348style='mso-spacerun:yes'> </span>\* MERGEFORMAT <span style='mso-element:field-separator'></span><![endif]--><!--[if gte vml 1]><v:rect
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1351 mso-top-percent:-10001;mso-position-horizontal:absolute;
1352 mso-position-horizontal-relative:char;mso-position-vertical:absolute;
1353 mso-position-vertical-relative:line;mso-left-percent:-10001;mso-top-percent:-10001;
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1386AAA=
1387" filled="f" stroked="f">
1388 <o:lock v:ext="edit" aspectratio="t"/>
1389 <w:wrap type="none"/>
1390 <w:anchorlock/>
1391</v:rect><![endif]--><!--[if mso & !supportInlineShapes & supportFields]><v:shape
1392 id="_x0000_i1046" type="#_x0000_t75" style='width:401.25pt;height:262.5pt'>
1393 <v:imagedata croptop="-65520f" cropbottom="65520f"/>
1394</v:shape><span style='mso-element:field-end'></span><![endif]--></p>
1395
1396<p class=MsoListParagraphCxSpLast style='margin-left:39.0pt;mso-add-space:auto'>There
1397will be 20+ peaks in this example. You should examine both the list and the
1398plot to be sure the auto search did not pick a peak twice (quite rarely) or
1399skip a peak or shoulder. You can add a peak to the list by pressing the left
1400mouse button with the pointer on a data point at the peak top or shoulder; be
1401sure the zoom/shift buttons are off. You may drag a peak position as needed. A
1402position may be deleted with a right click with the mouse on the blue line. You
1403can also delete a peak by selecting the row in the table; it will be
1404highlighted in blue. Then press the <b style='mso-bidi-font-weight:normal'><span
1405style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1406mso-hansi-theme-font:minor-latin'>Delete</span></b> key; it will be removed
1407from the table and the plot. The list will always show the peaks sorted by
1408position. When done you should have 20 unique peak positions.</p>
1409
1410<h2>Step 4: Refine Peak Positions</h2>
1411
1412<p class=MsoNormal>This refinement proceeds stepwise; first doing the default
1413refinement and then adding parameters to complete the fitting,</p>
1414
1415<p class=MsoListParagraphCxSpFirst 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'>1.<span
1417style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Refine
1418the peak intensities and the background. These parameters have their refinement
1419flags turned on by default. Use the menu item <b style='mso-bidi-font-weight:
1420normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1421minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1422mso-bidi-theme-font:minor-latin'>Peak Fitting/LSQ PeakFit </span></b>on the<b
1423style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1424mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1425Calibri;mso-bidi-theme-font:minor-latin'> Peak List </span></b>window. Do <b
1426style='mso-bidi-font-weight:normal'>NOT</b> use the <b style='mso-bidi-font-weight:
1427normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1428minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1429mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item in the <b
1430style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1431mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1432Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window;
1433that it to be used for Rietveld/Pawley refinements. You will be asked to save the
1434current project before the fit will proceed; change directory if desired and
1435provide a suitable name (we assume <b style='mso-bidi-font-weight:normal'><span
1436style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1437mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1438minor-latin'>LaB6</span></b>). A window will show the progress of the
1439refinement and will close when the least-squares fit is complete (usually very
1440fast). The plot is updated with the fit, the peak list window is updated with
1441the new peak values and a summary of the refinement is shown on the console
1442window as well.</p>
1443
1444<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1445 id="Picture_x0020_8" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:525pt;
1446 height:450pt;visibility:visible;mso-wrap-style:square'>
1447 <v:imagedata src="Fit%20Peaks_files/image008.png" o:title=""/>
1448</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1449src="Fit%20Peaks_files/image008.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
1450
1451<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1452 id="Picture_x0020_24" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:401.25pt;
1453 height:262.5pt;visibility:visible;mso-wrap-style:square'>
1454 <v:imagedata src="Fit%20Peaks_files/image009.png" o:title=""/>
1455</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=350
1456src="Fit%20Peaks_files/image009.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
1457
1458<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1459style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1460style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
1461add refinement of the peak positions. This can be done by clicking on all the
1462refinement flags for the individual peaks or it is possible to set them all at the
1463same time using this recipe: </p>
1464
1465<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1466auto;text-indent:-.25in;mso-list:l2 level2 lfo6'><![if !supportLists]><span
1467style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
1468style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>single-click
1469on any value in the table to select it, for example the first peak position. A
1470black box appears around the value. </p>
1471
1472<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
1473text-indent:-.25in;mso-list:l2 level2 lfo6'><![if !supportLists]><span
1474style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
1475style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>single-click
1476on the <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'>refine</span></b>
1478label above the peak position check-boxes. The entire column of checkboxes is
1479highlighted in blue. Press the <b style='mso-bidi-font-weight:normal'><span
1480style='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'>y</span></b> key to turn on all refinement flags (<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'>n</span></b> would turn them off).</p>
1486
1487<p class=MsoNormal style='margin-left:.5in'>Next, repeat the refinement using
1488the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1489mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1490Calibri;mso-bidi-theme-font:minor-latin'>Peak Fitting/LSQ PeakFit</span></b>
1491menu item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1492"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1493minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Peak
1494List</span></b> window.</p>
1495
1496<p class=MsoNormal style='margin-left:.5in'>Now, select peak widths for
1497refinement. <span style='mso-fareast-font-family:"Times New Roman"'>This can be
1498performed in 2 different ways. &nbsp;Method&nbsp;1:&nbsp;refine sigma (Gaussian
1499width) and/or gamma (Lorentzian width) for individual peaks. &nbsp;To do this,
1500click the refinement flags for sigma and/or gamma in the Peak List window.
1501&nbsp;&nbsp;Method&nbsp;2: preferably,&nbsp;the LS&nbsp;refinement of&nbsp;peak
1502widths can be&nbsp;constrained to&nbsp;follow an instrumental broadening
1503equation as described below.&nbsp;Note - one cannot refine ALL peak widths
1504using both individual&nbsp;sigma &amp; gamma&nbsp;values AND&nbsp;instrumental
1505broadening terms at the same time.<b style='mso-bidi-font-weight:normal'>&nbsp;</b><o:p></o:p></span></p>
1506
1507<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
1508"Times New Roman";mso-bidi-font-weight:bold'>To constrain refined peak widths
1509to an instrumental broadening equation, first<b> s</b></span>elect the <b
1510style='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'>Instrumental Parameters</span></b>
1513item in the data tree. This opens a window for peak profile terms<b> </b><span
1514style='mso-bidi-font-weight:bold'>and also creates a new plot
1515window&nbsp;showing the instrument profile resolution curve.</span></p>
1516
1517<p class=MsoNormal style='margin-left:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1518 id="Picture_x0020_30" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:419.25pt;
1519 height:183.75pt;visibility:visible;mso-wrap-style:square'>
1520 <v:imagedata src="Fit%20Peaks_files/image010.png" o:title=""/>
1521</v:shape><![endif]--><![if !vml]><img border=0 width=559 height=245
1522src="Fit%20Peaks_files/image010.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
1523
1524<p class=MsoListParagraphCxSpFirst>The plot window shows the resolution curves
1525corresponding to the values of the Gaussian U, V, W, Lorentzian X &amp; Y
1526coefficients; ‘+’ marks show the individual values based on the sig &amp; gam
1527values for the peaks in Peak List. Select the refine flag checkbox for Gaussian
1528<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1529mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1530Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
1531normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1532minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1533mso-bidi-theme-font:minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:
1534normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1535minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1536mso-bidi-theme-font:minor-latin'>W</span></b>, and Lorentzian <b
1537style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1538mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1539Calibri;mso-bidi-theme-font:minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:
1540normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1541minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1542mso-bidi-theme-font:minor-latin'>Y</span></b>. </p>
1543
1544<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1545style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1546style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Then,
1547repeat the refinement. First click on the <b style='mso-bidi-font-weight:normal'><span
1548style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1549mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1550minor-latin'>Peak List</span></b> item in the data tree and then refine using
1551the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1552mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1553Calibri;mso-bidi-theme-font:minor-latin'>Peak Fitting/LSQ PeakFit</span></b>
1554menu item. At this point a good fit should be seen by zooming in on individual
1555peaks. For example see </p>
1556
1557<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1558 id="Picture_x0020_11" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
1559 height:450pt;visibility:visible;mso-wrap-style:square'>
1560 <v:imagedata src="Fit%20Peaks_files/image011.png" o:title=""/>
1561</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1562src="Fit%20Peaks_files/image011.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
1563
1564<p class=MsoListParagraphCxSpLast>Notice that the peak position is slightly to
1565the right of the peak top. This is a consequence of the peak asymmetry arising
1566from axial divergence in the diffractometer. The Rwp is ~6% as shown on the
1567console window. Again the <b style='mso-bidi-font-weight:normal'><span
1568style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1569mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1570minor-latin'>Peak List</span></b> entries are all updated with new values and
1571those in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1572mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1573Calibri;mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b> are
1574also updated.</p>
1575
1576<h2>Step 5. Prepare Indexing Peak List</h2>
1577
1578<p class=MsoNormal>A separate list of peaks is kept for use in autoindexing. It
1579is found in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1580"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1581minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Index
1582Peak List</span></b> item in the data tree. In the initially empty window
1583created by this action, use menu item <b style='mso-bidi-font-weight:normal'><span
1584style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1585mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1586minor-latin'>Index Peaks Operations/Load/Reload</span></b> to copy the fitted
1587peaks from the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1588"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1589minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Peak
1590List</span></b>.</p>
1591
1592<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1593 id="Picture_x0020_26" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:367.5pt;
1594 height:225pt;visibility:visible;mso-wrap-style:square'>
1595 <v:imagedata src="Fit%20Peaks_files/image012.png" o:title=""/>
1596</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=300
1597src="Fit%20Peaks_files/image012.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
1598
1599<p class=MsoNormal>Note that by default all peaks are selected to be used. You
1600may choose to not use a fitted peak (e.g. if suspected it is from a
1601contaminant).</p>
1602
1603<h2>Step 6. Run Autoindexing</h2>
1604
1605<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1606style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1607mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1608minor-latin'>Unit Cells List</span></b> data item. This brings up a window for
1609indexing and cell refinement options</p>
1610
1611<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1612 id="Picture_x0020_13" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:527.25pt;
1613 height:204pt;visibility:visible;mso-wrap-style:square'>
1614 <v:imagedata src="Fit%20Peaks_files/image013.png" o:title=""/>
1615</v:shape><![endif]--><![if !vml]><img border=0 width=703 height=272
1616src="Fit%20Peaks_files/image013.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
1617
1618<p class=MsoNormal>For the most rapid search (since we know the right answer),
1619select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1620mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1621Calibri;mso-bidi-theme-font:minor-latin'>Cubic-P</span></b> and launch the
1622search using menu item <b style='mso-bidi-font-weight:normal'><span
1623style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1624mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1625minor-latin'>Cell Index/Refine/Index Cell</span></b>. The search then runs and
1626the console shows a running list of possible cells as they are found; the
1627sorted by M20 list of possible matching cells is shown in the <b
1628style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1629mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1630Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> window</p>
1631
1632<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1633 id="Picture_x0020_28" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:527.25pt;
1634 height:376.5pt;visibility:visible;mso-wrap-style:square'>
1635 <v:imagedata src="Fit%20Peaks_files/image014.png" o:title=""/>
1636</v:shape><![endif]--><![if !vml]><img border=0 width=703 height=502
1637src="Fit%20Peaks_files/image014.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
1638
1639<h2>Step 7. Review Cell Choices</h2>
1640
1641<p class=MsoNormal>Review the list of cells associated with the <b
1642style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1643mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1644Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> data item.
1645Note that as one selects a unit cell, the generated reflections for that cell
1646are shown in the plot with dashed red lines. Sliding the cursor over these
1647lines shows a small popup window with the indexed hkl for them. Note how the
1648first cell in the list (M20~2970) with a=5.87864 Å generates very many lines
1649with no corresponding peaks (NB: this solution might not always show up!)</p>
1650
1651<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1652 id="Picture_x0020_38" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;
1653 height:450pt;visibility:visible;mso-wrap-style:square'>
1654 <v:imagedata src="Fit%20Peaks_files/image015.png" o:title=""/>
1655</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1656src="Fit%20Peaks_files/image015.png" v:shapes="Picture_x0020_38"><![endif]></span><span
1657style='mso-spacerun:yes'> </span></p>
1658
1659<p class=MsoNormal>while the (M20~600) cell with a=2.93932 Å generates not
1660enough lines to match all the peaks</p>
1661
1662<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1663 id="Picture_x0020_39" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
1664 height:450pt;visibility:visible;mso-wrap-style:square'>
1665 <v:imagedata src="Fit%20Peaks_files/image016.png" o:title=""/>
1666</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1667src="Fit%20Peaks_files/image016.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
1668
1669<h2>Step 8. Select/Refine Cell</h2>
1670
1671<p class=MsoNormal>Select the cell with M20 ~ 2970 with a = 4.15683 Å. This
1672indexes all peaks with almost a perfect fit to the peak positions (compare
1673dashed red lines to solid blue ones). Import the cell information using 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-font-family:
1676Calibri;mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Copy Cell</span></b>
1677menu option. Then optimize the cell by refining the lattice parameters and the
1678two-theta zero: click on the refine checkbox next to the <b style='mso-bidi-font-weight:
1679normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1680minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1681mso-bidi-theme-font:minor-latin'>Zero offset</span></b> value and then the <b
1682style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1683mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1684Calibri;mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Refine Cell</span></b>
1685menu option. The M20 improves to ~3600 and the a cell parameter value shifts from
16864.15683 to 4.15691 when zero is refined. (NB: The certificate value for NIST
1687SRM 660a is 4.15692 Å). Press the <b style='mso-bidi-font-weight:normal'><span
1688style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1689mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1690minor-latin'>Show hkl positions </span></b>button to update the plot including
1691the refined <b style='mso-bidi-font-weight:normal'><span style='font-family:
1692"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1693minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Zero
1694offset</span></b> (in this case hardly anything happens!) </p>
1695
1696<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1697 id="Picture_x0020_17" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:527.25pt;
1698 height:334.5pt;visibility:visible;mso-wrap-style:square'>
1699 <v:imagedata src="Fit%20Peaks_files/image017.png" o:title=""/>
1700</v:shape><![endif]--><![if !vml]><img border=0 width=703 height=446
1701src="Fit%20Peaks_files/image017.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
1702
1703<p class=MsoNormal>Notice that a new entry heads the list in the <b
1704style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1705mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1706Calibri;mso-bidi-theme-font:minor-latin'>Indexing Result</span></b> section of
1707the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1708mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1709Calibri;mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Refine</span></b>
1710window with an improved M20(~3600) and a new value for <b style='mso-bidi-font-weight:
1711normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1712minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1713mso-bidi-theme-font:minor-latin'>Zero offset</span></b> is shown.</p>
1714
1715<p class=MsoNormal>(Optional) Finally, use of the <b style='mso-bidi-font-weight:
1716normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1717minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1718mso-bidi-theme-font:minor-latin'>Cell Index/Refine/New phase</span></b> menu
1719option allows one to create a phase with these lattice parameters in the data
1720tree under <b style='mso-bidi-font-weight:normal'><span style='font-family:
1721"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1722minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Phases</span></b>.<span
1723style='mso-spacerun:yes'>  </span>A name for the new phase is requested. This
1724creates the tree item <b style='mso-bidi-font-weight:normal'><span
1725style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1726mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1727minor-latin'>Phases</span></b> (if it wasn’t already present). This new phase
1728can be used in future analysis (e.g. Rietveld or Pawley refinement).</p>
1729
1730<p class=MsoNormal>To continue with the second part of this exercise, select
1731the menu item <b style='mso-bidi-font-weight:normal'><span style='font-family:
1732"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1733minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>File/New
1734project</span></b> in the <b style='mso-bidi-font-weight:normal'><span
1735style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1736mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1737minor-latin'>GSAS-II data tree </span></b>window. You will be asked if you want
1738the current project saved; if <b style='mso-bidi-font-weight:normal'><span
1739style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1740mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1741minor-latin'>Yes</span></b> then all the peak fitting/indexing &amp; cell
1742refinement results will be saved to the <b style='mso-bidi-font-weight:normal'><span
1743style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1744mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1745minor-latin'>LaB6.gpx</span></b> file. If <b style='mso-bidi-font-weight:normal'><span
1746style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1747mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1748minor-latin'>No</span></b> then the file will remain as it was when created at
1749Step 4 above.</p>
1750
1751<h1><a name="kryptonite_peak_fit">2<sup>nd</sup> Fit Peaks/Autoindexing in
1752GSAS-II</a> </h1>
1753
1754<p class=MsoNormal>In this exercise we will fit peaks and index them for the
1755new mineral <a href="http://en.wikipedia.org/wiki/Jadarite">jadarite</a> (aka “<a
1756href="http://en.wikipedia.org/wiki/Kryptonite">kryptonite</a>”). The data were
1757also collected on 11BM-B at APS. The unit cell is monoclinic so it is a more
1758substantial test of the indexing capability of GSAS-II.</p>
1759
1760<h2>Step 1. Read in the data. </h2>
1761
1762<p class=MsoNormal>The file is <b style='mso-bidi-font-weight:normal'><span
1763style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1764mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1765minor-latin'>\Exercises\kryptonite\11bmb_6231.fxye</span></b>; it has a
1766corresponding <b style='mso-bidi-font-weight:normal'><span style='font-family:
1767"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1768minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>prm</span></b>
1769file. Load them in &amp; the plot is</p>
1770
1771<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1772 id="Picture_x0020_18" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:525pt;
1773 height:450pt;visibility:visible;mso-wrap-style:square'>
1774 <v:imagedata src="Fit%20Peaks_files/image018.png" o:title=""/>
1775</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1776src="Fit%20Peaks_files/image018.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
1777
1778<p class=MsoNormal>I’ve zoomed in &amp; shifted the plot some to highlight the
1779lower part of the pattern.</p>
1780
1781<h2>Step 2 Set limits</h2>
1782
1783<p class=MsoNormal>Set the limits as <b style='mso-bidi-font-weight:normal'><span
1784style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1785mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1786minor-latin'>3</span></b> and <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-font-family:Calibri;mso-bidi-theme-font:
1789minor-latin'>9</span></b>.</p>
1790
1791<h2>Step 3 Pick peaks</h2>
1792
1793<p class=MsoNormal>Pick all peaks you can see between the limits (including the
1794small ones); use <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'>Auto search</span></b> to start and then fill in by hand: Add
1797peaks by left-clicking on a data point near the top of the peak. Peak positions
1798can be moved by dragging the peak line and peaks can be deleted by
1799right-clicking on them. This only works when the zoom and reposition modes
1800(below) are not selected. Also note some peaks have shoulders most notably at
18015.07, 6.04, 7.81deg. I found 28 peaks (there was one very weak shoulder at ~7.3
1802deg. I skipped – it might be from a second phase? We’ll see later).</p>
1803
1804<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1805 id="Picture_x0020_19" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
1806 height:450pt;visibility:visible;mso-wrap-style:square'>
1807 <v:imagedata src="Fit%20Peaks_files/image019.png" o:title=""/>
1808</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1809src="Fit%20Peaks_files/image019.png" v:shapes="Picture_x0020_19"><![endif]></span><br
1810clear=all style='mso-special-character:line-break'>
1811</p>
1812
1813<h2>Step 4. Refine peaks</h2>
1814
1815<p class=MsoNormal>Following the steps used in the LaB<sub>6</sub> example
1816above, refine the peaks and the profile shape parameters in <b
1817style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1818mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1819Calibri;mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>. You
1820will be asked for a project file name at the first refinement (I used ‘<b
1821style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1822mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1823Calibri;mso-bidi-theme-font:minor-latin'>jadarite’</span></b>). In the end my
1824refinement converged at Rwp=11.41% and some peaks do show some discrepancy as
1825the sample is more complex than the simple <b style='mso-bidi-font-weight:normal'><span
1826style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1827mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1828minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
1829style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1830mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1831minor-latin'>V</span></b>, <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-font-family:Calibri;mso-bidi-theme-font:
1834minor-latin'>W</span></b>, <b style='mso-bidi-font-weight:normal'><span
1835style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1836mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1837minor-latin'>X</span></b>, <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-font-family:Calibri;mso-bidi-theme-font:
1840minor-latin'>Y</span></b> model can accommodate. Make sure no peaks drift away during
1841refinement (one weak one at ~6.67 is particularly troublesome). However, this
1842is good enough to proceed.</p>
1843
1844<h2>Step 5. Prepare Indexing Peak List</h2>
1845
1846<p class=MsoNormal>As before do <b style='mso-bidi-font-weight:normal'><span
1847style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1848mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1849minor-latin'>Operations/Load/Reload</span></b> in the <b style='mso-bidi-font-weight:
1850normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1851minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1852mso-bidi-theme-font:minor-latin'>Index Peak List</span></b> window.</p>
1853
1854<h2>Step 6. Index the cell</h2>
1855
1856<p class=MsoNormal>Let’s assume that we know the cell is primitive monoclinic.
1857In a real world case we wouldn’t know this and we would have to try each
1858Bravais lattice. These can be done as a group, but it takes time to go through
1859all the bad cases.</p>
1860
1861<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
1862style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1863mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1864minor-latin'>Monoclinic-P</span></b> and do <b style='mso-bidi-font-weight:
1865normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1866minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1867mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Index cell</span></b> in the
1868<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1869mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1870Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> window.
1871Progress will be much slower and suitable results will be slow in coming so be
1872patient. Watch the console window; the right answer will have an obviously
1873large M20 (~380) and a volume of ~594Å<sup>3</sup> (10<sup>th</sup> column of
1874console display). Once this is seen (it may take more than one try to get this)
1875you can stop the indexing search by pressing <b style='mso-bidi-font-weight:
1876normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1877minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1878mso-bidi-theme-font:minor-latin'>Cancel</span></b> on the progress bar window.
1879Notice the ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:
1880"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1881minor-latin'>keep</span></b>’ column; this allows you to keep some solutions
1882from one indexing run to the next. It may take more than one press to fully
1883stop it. My result was </p>
1884
1885<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1886 id="Picture_x0020_20" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
1887 height:450pt;visibility:visible;mso-wrap-style:square'>
1888 <v:imagedata src="Fit%20Peaks_files/image020.png" o:title=""/>
1889</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1890src="Fit%20Peaks_files/image020.png" v:shapes="Picture_x0020_20"><![endif]><!--[if gte vml 1]><v:shape
1891 id="Picture_x0020_21" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:527.25pt;
1892 height:376.5pt;visibility:visible;mso-wrap-style:square'>
1893 <v:imagedata src="Fit%20Peaks_files/image021.png" o:title=""/>
1894</v:shape><![endif]--><![if !vml]><img border=0 width=703 height=502
1895src="Fit%20Peaks_files/image021.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
1896
1897<p class=MsoNormal>Notice other equally good M20 results with different
1898volumes; other solutions may be obtained as you keep trying the indexing. Be
1899sure to use <b style='mso-bidi-font-weight:normal'><span style='font-family:
1900"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1901minor-latin'>Keep</span></b> to keep good ones as you try new indexing runs.
1902The best solution is the one with the smaller volume and &#946; &gt; 90 deg.
1903The plot shows every peak indexed including a weak peak not selected for the
1904peak fitting, although the weak peak at 2<span style='font-family:Symbol;
1905mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
1906symbol;mso-symbol-font-family:Symbol'>Q</span></span>~7.3 has a shoulder that
1907wasn’t indexed. I presume that is a contaminant. Copy the best cell and try to
1908refine it along with 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'>Zero offset</span></b>. I obtained an
1911improved M20 ~444 and slightly different lattice parameters. Try different
1912space groups, pressing the <b style='mso-bidi-font-weight:normal'><span
1913style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1914mso-hansi-theme-font:minor-latin'>Show hkl positions</span></b> each time to
1915see which lines vanish. By sliding the cursor over the index lines without any
1916visible peak you can see that the missing ones are 010, 100, 001, 110, 030,
1917111, 20-1, 10-2, 041, 050, 21-2 &amp; 23-1. Many of these are accidental but
1918the 0k0; k&#8800;2n and h0l; h+l&#8800;2n ones characterize the space group P2<sub>1</sub>/n.
1919Armed with this information you can <b style='mso-bidi-font-weight:normal'><span
1920style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1921mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1922minor-latin'>Make new phase</span></b> for the indexed cell (I called it ‘<b
1923style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1924mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1925Calibri;mso-bidi-theme-font:minor-latin'>kryptonite’</span></b>) and select <b
1926style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1927mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>
1928from the GSAS-II data tree.</p>
1929
1930<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1931 id="Picture_x0020_36" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:542.25pt;
1932 height:356.25pt;visibility:visible;mso-wrap-style:square'>
1933 <v:imagedata src="Fit%20Peaks_files/image022.png" o:title=""/>
1934</v:shape><![endif]--><![if !vml]><img border=0 width=723 height=475
1935src="Fit%20Peaks_files/image022.png" v:shapes="Picture_x0020_36"><![endif]></span><span
1936style='mso-spacerun:yes'> </span></p>
1937
1938<p class=MsoNormal>Notice that the lattice parameters and space group have been
1939set for you. If you set the space group here a dialog box will appear.</p>
1940
1941<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1942 id="Picture_x0020_23" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:333.75pt;
1943 height:209.25pt;visibility:visible;mso-wrap-style:square'>
1944 <v:imagedata src="Fit%20Peaks_files/image023.png" o:title=""/>
1945</v:shape><![endif]--><![if !vml]><img border=0 width=445 height=279
1946src="Fit%20Peaks_files/image023.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
1947
1948<p class=MsoNormal>This concludes this exercise; <b style='mso-bidi-font-weight:
1949normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1950minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1951mso-bidi-theme-font:minor-latin'>Save</span></b> the project file as it is
1952needed for the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1953"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1954minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><a
1955href="Charge%20Flipping%20in%20GSAS.htm">Charge Flipping</a></span></b>
1956exercise. The features of the <b style='mso-bidi-font-weight:normal'><span
1957style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1958mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1959minor-latin'>Phase Data</span></b> window will be presented in other exercises.</p>
1960
1961<h1><a name="sucrose_peak_fit"></a>3<sup>rd</sup> Fit Peaks/Autoindexing in
1962GSAS-II </h1>
1963
1964<p class=MsoNormal>In this exercise we will fit peaks and index them for
1965sucrose in preparation for a charge flipping exercise. If continuing from the
1966previous indexing example do <b style='mso-bidi-font-weight:normal'><span
1967style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1968mso-hansi-theme-font:minor-latin'>File/New project</span></b> from the main
1969GSAS-II data tree menu; you will be asked if you wish to save the old project.
1970The data were also collected on 11BM-B at APS. The unit cell is monoclinic so
1971is a more substantial test of the indexing capability of GSAS-II.</p>
1972
1973<h2>Step 1. Read in the data. </h2>
1974
1975<p class=MsoNormal>The file is <b style='mso-bidi-font-weight:normal'><span
1976style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1977mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1978minor-latin'>\Exercises\sucrose\11bmb_8716.fxye</span></b>; it has a
1979corresponding <b style='mso-bidi-font-weight:normal'><span style='font-family:
1980"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1981minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>prm</span></b>
1982file and is for Domino® sugar ground under acetone. The other <b
1983style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1984mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>fxye</span></b>
1985file in this directory <b style='mso-bidi-font-weight:normal'><span
1986style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1987mso-hansi-theme-font:minor-latin'>11bmb_8714.fxye</span></b> is for Domino® 10X
1988powdered sugar used “as is” out of the box. Load the <b style='mso-bidi-font-weight:
1989normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1990minor-latin;mso-hansi-theme-font:minor-latin'>8716</span></b> file in &amp; the
1991plot is</p>
1992
1993<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1994 id="Picture_x0020_31" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
1995 height:450pt;visibility:visible;mso-wrap-style:square'>
1996 <v:imagedata src="Fit%20Peaks_files/image024.png" o:title=""/>
1997</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1998src="Fit%20Peaks_files/image024.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
1999
2000<p class=MsoNormal>I’ve zoomed in &amp; shifted the plot some to highlight the
2001lower part of the pattern; I’ve also chosen to plot the square root of the intensity
2002(use ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2003mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>S</span></b>’
2004key) as this shows weak peaks better.</p>
2005
2006<h2>Step 2 Set limits</h2>
2007
2008<p class=MsoNormal>Set the limits as <b style='mso-bidi-font-weight:normal'><span
2009style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2010mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2011minor-latin'>2</span></b> and <b style='mso-bidi-font-weight:normal'><span
2012style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2013mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2014minor-latin'>8</span></b>.</p>
2015
2016<h2>Step 3 Pick peaks</h2>
2017
2018<p class=MsoNormal>Pick all peaks you can see between the limits (including the
2019small ones); use <b style='mso-bidi-font-weight:normal'><span style='font-family:
2020"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2021minor-latin'>Auto search</span></b> to start and then fill in by hand: Add
2022peaks by left-clicking on a data point near the top of the peak. Peak positions
2023can be moved by dragging the peak line and peaks can be deleted by
2024right-clicking on them. This only works when the zoom and reposition modes
2025(below) are not selected. Also note the shoulder at ~6.3 deg that should be
2026added to the list. I skipped a couple of very weak peaks; the total list has
2027&gt;28 peaks.</p>
2028
2029<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2030 id="Picture_x0020_32" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
2031 height:450pt;visibility:visible;mso-wrap-style:square'>
2032 <v:imagedata src="Fit%20Peaks_files/image025.png" o:title=""/>
2033</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2034src="Fit%20Peaks_files/image025.png" v:shapes="Picture_x0020_32"><![endif]></span><br
2035clear=all style='mso-special-character:line-break'>
2036</p>
2037
2038<h2>Step 4. Refine peaks</h2>
2039
2040<p class=MsoNormal>Following the steps used in the LaB<sub>6</sub> and
2041kryptonite examples above, refine the peaks and the profile shape parameters in
2042<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2043mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2044Calibri;mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>. You
2045will be asked for a project file name at the first refinement (I used ‘<b
2046style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2047mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2048Calibri;mso-bidi-theme-font:minor-latin'>sucrose’</span></b>). In the end my
2049refinement converged at Rwp=7.15% and some peaks do show some discrepancy as
2050the sample is more complex than the simple <b style='mso-bidi-font-weight:normal'><span
2051style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2052mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2053minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
2054style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2055mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2056minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:normal'><span
2057style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2058mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2059minor-latin'>W</span></b>, <b style='mso-bidi-font-weight:normal'><span
2060style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2061mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2062minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:normal'><span
2063style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2064mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2065minor-latin'>Y</span></b> model can accommodate. Make sure no peaks drift away
2066during refinement. However, this is good enough to proceed.</p>
2067
2068<h2>Step 5. Prepare Indexing Peak List</h2>
2069
2070<p class=MsoNormal>As before do <b style='mso-bidi-font-weight:normal'><span
2071style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2072mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2073minor-latin'>Operations/Load/Reload</span></b> in the <b style='mso-bidi-font-weight:
2074normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2075minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2076mso-bidi-theme-font:minor-latin'>Index Peak List</span></b> window.</p>
2077
2078<h2>Step 6. Index the cell</h2>
2079
2080<p class=MsoNormal>Let’s assume that we know the cell in primitive monoclinic.
2081In a real world case we wouldn’t know this and we would have to try each
2082Bravais lattice. These can be done as a group, but it takes time to go through
2083all the bad cases.</p>
2084
2085<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2086style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2087mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2088minor-latin'>Monoclinic-P</span></b> and do <b style='mso-bidi-font-weight:
2089normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2090minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2091mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Index cell</span></b> in the
2092<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2093mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2094Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> window.
2095Progress will be much slower than for LaB<sub>6</sub> but oddly much faster
2096than for kryptonite and suitable results may appear almost immediately. Watch
2097the console window; the right answer will have an obviously large M20 (~900)
2098and a volume of ~704Å<sup>3</sup> (10<sup>th</sup> column of console display).
2099Once this is seen (it may take more than one try to get this) you can stop the
2100indexing search by pressing <b style='mso-bidi-font-weight:normal'><span
2101style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2102mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2103minor-latin'>Cancel</span></b> on the progress bar window. Notice the ‘<b
2104style='mso-bidi-font-weight:normal'>keep’</b> column; this allows you to keep
2105some solutions from one indexing run to the next. It may take more than one
2106press to fully stop it. My result was </p>
2107
2108<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2109 id="Picture_x0020_33" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:527.25pt;
2110 height:376.5pt;visibility:visible;mso-wrap-style:square'>
2111 <v:imagedata src="Fit%20Peaks_files/image026.png" o:title=""/>
2112</v:shape><![endif]--><![if !vml]><img border=0 width=703 height=502
2113src="Fit%20Peaks_files/image026.png" v:shapes="Picture_x0020_33"><![endif]><!--[if gte vml 1]><v:shape
2114 id="Picture_x0020_34" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
2115 height:450pt;visibility:visible;mso-wrap-style:square'>
2116 <v:imagedata src="Fit%20Peaks_files/image027.png" o:title=""/>
2117</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2118src="Fit%20Peaks_files/image027.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
2119
2120<p class=MsoNormal>Notice there may be other equally good M20 results with
2121different volumes; still other solutions may be obtained as you keep trying the
2122indexing. Be sure to use <b style='mso-bidi-font-weight:normal'><span
2123style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2124mso-hansi-theme-font:minor-latin'>Keep</span></b> to keep good ones as you try
2125new indexing runs. The best solution is the one with the smaller volume and
2126&#946; &gt; 90 deg. The plot shows every peak indexed including the weak peaks
2127not selected for the peak fitting. Copy the best cell and try to refine it
2128along with the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2129"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2130minor-latin'>Zero offset</span></b>. I obtained an improved M20 ~1257 and
2131slightly different lattice parameters. Try different space groups, pressing the
2132<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2133mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show hkl
2134positions</span></b> each time to see which lines vanish. The correct space
2135group is P2<sub>1</sub>. Armed with this information you can <b
2136style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2137mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2138Calibri;mso-bidi-theme-font:minor-latin'>Make new phase</span></b> for the
2139indexed cell (I called it ‘<b style='mso-bidi-font-weight:normal'><span
2140style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2141mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2142minor-latin'>sucrose</span></b>) and select <b style='mso-bidi-font-weight:
2143normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2144minor-latin;mso-hansi-theme-font:minor-latin'>Phases/sucrose</span></b> from
2145the GSAS-II data tree.</p>
2146
2147<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2148 id="Picture_x0020_35" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:542.25pt;
2149 height:351pt;visibility:visible;mso-wrap-style:square'>
2150 <v:imagedata src="Fit%20Peaks_files/image028.png" o:title=""/>
2151</v:shape><![endif]--><![if !vml]><img border=0 width=723 height=468
2152src="Fit%20Peaks_files/image028.png" v:shapes="Picture_x0020_35"><![endif]></span><span
2153style='mso-spacerun:yes'> </span></p>
2154
2155<p class=MsoNormal>Notice that the lattice parameters and space group have been
2156set for you. This concludes this exercise; <b style='mso-bidi-font-weight:normal'><span
2157style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2158mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2159minor-latin'>Save</span></b> the project file as it is needed for the sucrose <b
2160style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2161mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2162Calibri;mso-bidi-theme-font:minor-latin'><a
2163href="Charge%20Flipping%20-%20sucrose.htm">Charge Flipping</a></span></b>
2164exercise. The features of the <b style='mso-bidi-font-weight:normal'><span
2165style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2166mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2167minor-latin'>Phase Data</span></b> window will be presented in other exercises.</p>
2168
2169<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2170
2171</div>
2172
2173</body>
2174
2175</html>
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