source: trunk/help/Fit Peaks.htm @ 591

Last change on this file since 591 was 591, checked in by toby, 10 years ago

use svn propset svn:keywords Author Date Revision Id help/*.htm*

  • Property svn:keywords set to Author
  • Property svn:mime-type set to text/html
File size: 88.0 KB
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384        mso-pagination:widow-orphan;
385        mso-outline-level:1;
386        font-size:24.0pt;
387        font-family:"Times New Roman","serif";
388        mso-fareast-font-family:"Times New Roman";
389        mso-fareast-theme-font:minor-fareast;
390        font-weight:bold;}
391h2
392        {mso-style-noshow:yes;
393        mso-style-priority:9;
394        mso-style-qformat:yes;
395        mso-style-link:"Heading 2 Char";
396        mso-margin-top-alt:auto;
397        margin-right:0in;
398        mso-margin-bottom-alt:auto;
399        margin-left:0in;
400        mso-pagination:widow-orphan;
401        mso-outline-level:2;
402        font-size:18.0pt;
403        font-family:"Times New Roman","serif";
404        mso-fareast-font-family:"Times New Roman";
405        mso-fareast-theme-font:minor-fareast;
406        font-weight:bold;}
407h3
408        {mso-style-noshow:yes;
409        mso-style-priority:9;
410        mso-style-qformat:yes;
411        mso-style-link:"Heading 3 Char";
412        mso-margin-top-alt:auto;
413        margin-right:0in;
414        mso-margin-bottom-alt:auto;
415        margin-left:0in;
416        mso-pagination:widow-orphan;
417        mso-outline-level:3;
418        font-size:13.5pt;
419        font-family:"Times New Roman","serif";
420        mso-fareast-font-family:"Times New Roman";
421        mso-fareast-theme-font:minor-fareast;
422        font-weight:bold;}
423h4
424        {mso-style-noshow:yes;
425        mso-style-priority:9;
426        mso-style-qformat:yes;
427        mso-style-link:"Heading 4 Char";
428        mso-style-next:Normal;
429        margin-top:10.0pt;
430        margin-right:0in;
431        margin-bottom:0in;
432        margin-left:0in;
433        margin-bottom:.0001pt;
434        mso-pagination:widow-orphan lines-together;
435        page-break-after:avoid;
436        mso-outline-level:4;
437        font-size:13.0pt;
438        font-family:"Cambria","serif";
439        mso-ascii-font-family:Cambria;
440        mso-ascii-theme-font:major-latin;
441        mso-fareast-font-family:"Times New Roman";
442        mso-fareast-theme-font:major-fareast;
443        mso-hansi-font-family:Cambria;
444        mso-hansi-theme-font:major-latin;
445        mso-bidi-font-family:"Times New Roman";
446        mso-bidi-theme-font:major-bidi;
447        color:#4F81BD;
448        mso-themecolor:accent1;
449        font-weight:bold;
450        font-style:italic;}
451h5
452        {mso-style-noshow:yes;
453        mso-style-priority:9;
454        mso-style-qformat:yes;
455        mso-style-link:"Heading 5 Char";
456        mso-margin-top-alt:auto;
457        margin-right:0in;
458        mso-margin-bottom-alt:auto;
459        margin-left:0in;
460        mso-pagination:widow-orphan;
461        mso-outline-level:5;
462        font-size:12.0pt;
463        font-family:"Times New Roman","serif";
464        mso-fareast-font-family:"Times New Roman";
465        mso-fareast-theme-font:minor-fareast;
466        color:#4F4FFF;
467        font-weight:bold;}
468p.MsoTitle, li.MsoTitle, div.MsoTitle
469        {mso-style-noshow:yes;
470        mso-style-priority:10;
471        mso-style-unhide:no;
472        mso-style-qformat:yes;
473        mso-style-link:"Title Char";
474        mso-style-next:Normal;
475        margin-top:0in;
476        margin-right:0in;
477        margin-bottom:15.0pt;
478        margin-left:0in;
479        mso-add-space:auto;
480        mso-pagination:widow-orphan;
481        border:none;
482        mso-border-bottom-alt:solid #4F81BD 1.0pt;
483        mso-border-bottom-themecolor:accent1;
484        padding:0in;
485        mso-padding-alt:0in 0in 4.0pt 0in;
486        font-size:26.0pt;
487        font-family:"Cambria","serif";
488        mso-ascii-font-family:Cambria;
489        mso-ascii-theme-font:major-latin;
490        mso-fareast-font-family:"Times New Roman";
491        mso-fareast-theme-font:major-fareast;
492        mso-hansi-font-family:Cambria;
493        mso-hansi-theme-font:major-latin;
494        mso-bidi-font-family:"Times New Roman";
495        mso-bidi-theme-font:major-bidi;
496        color:#17365D;
497        mso-themecolor:text2;
498        mso-themeshade:191;
499        letter-spacing:.25pt;
500        mso-font-kerning:14.0pt;}
501p.MsoTitleCxSpFirst, li.MsoTitleCxSpFirst, div.MsoTitleCxSpFirst
502        {mso-style-noshow:yes;
503        mso-style-priority:10;
504        mso-style-unhide:no;
505        mso-style-qformat:yes;
506        mso-style-link:"Title Char";
507        mso-style-next:Normal;
508        mso-style-type:export-only;
509        margin:0in;
510        margin-bottom:.0001pt;
511        mso-add-space:auto;
512        mso-pagination:widow-orphan;
513        border:none;
514        mso-border-bottom-alt:solid #4F81BD 1.0pt;
515        mso-border-bottom-themecolor:accent1;
516        padding:0in;
517        mso-padding-alt:0in 0in 4.0pt 0in;
518        font-size:26.0pt;
519        font-family:"Cambria","serif";
520        mso-ascii-font-family:Cambria;
521        mso-ascii-theme-font:major-latin;
522        mso-fareast-font-family:"Times New Roman";
523        mso-fareast-theme-font:major-fareast;
524        mso-hansi-font-family:Cambria;
525        mso-hansi-theme-font:major-latin;
526        mso-bidi-font-family:"Times New Roman";
527        mso-bidi-theme-font:major-bidi;
528        color:#17365D;
529        mso-themecolor:text2;
530        mso-themeshade:191;
531        letter-spacing:.25pt;
532        mso-font-kerning:14.0pt;}
533p.MsoTitleCxSpMiddle, li.MsoTitleCxSpMiddle, div.MsoTitleCxSpMiddle
534        {mso-style-noshow:yes;
535        mso-style-priority:10;
536        mso-style-unhide:no;
537        mso-style-qformat:yes;
538        mso-style-link:"Title Char";
539        mso-style-next:Normal;
540        mso-style-type:export-only;
541        margin:0in;
542        margin-bottom:.0001pt;
543        mso-add-space:auto;
544        mso-pagination:widow-orphan;
545        border:none;
546        mso-border-bottom-alt:solid #4F81BD 1.0pt;
547        mso-border-bottom-themecolor:accent1;
548        padding:0in;
549        mso-padding-alt:0in 0in 4.0pt 0in;
550        font-size:26.0pt;
551        font-family:"Cambria","serif";
552        mso-ascii-font-family:Cambria;
553        mso-ascii-theme-font:major-latin;
554        mso-fareast-font-family:"Times New Roman";
555        mso-fareast-theme-font:major-fareast;
556        mso-hansi-font-family:Cambria;
557        mso-hansi-theme-font:major-latin;
558        mso-bidi-font-family:"Times New Roman";
559        mso-bidi-theme-font:major-bidi;
560        color:#17365D;
561        mso-themecolor:text2;
562        mso-themeshade:191;
563        letter-spacing:.25pt;
564        mso-font-kerning:14.0pt;}
565p.MsoTitleCxSpLast, li.MsoTitleCxSpLast, div.MsoTitleCxSpLast
566        {mso-style-noshow:yes;
567        mso-style-priority:10;
568        mso-style-unhide:no;
569        mso-style-qformat:yes;
570        mso-style-link:"Title Char";
571        mso-style-next:Normal;
572        mso-style-type:export-only;
573        margin-top:0in;
574        margin-right:0in;
575        margin-bottom:15.0pt;
576        margin-left:0in;
577        mso-add-space:auto;
578        mso-pagination:widow-orphan;
579        border:none;
580        mso-border-bottom-alt:solid #4F81BD 1.0pt;
581        mso-border-bottom-themecolor:accent1;
582        padding:0in;
583        mso-padding-alt:0in 0in 4.0pt 0in;
584        font-size:26.0pt;
585        font-family:"Cambria","serif";
586        mso-ascii-font-family:Cambria;
587        mso-ascii-theme-font:major-latin;
588        mso-fareast-font-family:"Times New Roman";
589        mso-fareast-theme-font:major-fareast;
590        mso-hansi-font-family:Cambria;
591        mso-hansi-theme-font:major-latin;
592        mso-bidi-font-family:"Times New Roman";
593        mso-bidi-theme-font:major-bidi;
594        color:#17365D;
595        mso-themecolor:text2;
596        mso-themeshade:191;
597        letter-spacing:.25pt;
598        mso-font-kerning:14.0pt;}
599a:link, span.MsoHyperlink
600        {mso-style-noshow:yes;
601        mso-style-priority:99;
602        color:blue;
603        text-decoration:underline;
604        text-underline:single;}
605a:visited, span.MsoHyperlinkFollowed
606        {mso-style-noshow:yes;
607        mso-style-priority:99;
608        color:purple;
609        text-decoration:underline;
610        text-underline:single;}
611p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
612        {mso-style-noshow:yes;
613        mso-style-priority:99;
614        mso-style-link:"Document Map Char";
615        margin:0in;
616        margin-bottom:.0001pt;
617        mso-pagination:widow-orphan;
618        font-size:8.0pt;
619        font-family:"Tahoma","sans-serif";
620        mso-fareast-font-family:"Times New Roman";
621        mso-fareast-theme-font:minor-fareast;}
622p
623        {mso-style-noshow:yes;
624        mso-style-priority:99;
625        mso-margin-top-alt:auto;
626        margin-right:0in;
627        mso-margin-bottom-alt:auto;
628        margin-left:0in;
629        mso-pagination:widow-orphan;
630        font-size:12.0pt;
631        font-family:"Times New Roman","serif";
632        mso-fareast-font-family:"Times New Roman";
633        mso-fareast-theme-font:minor-fareast;}
634pre
635        {mso-style-noshow:yes;
636        mso-style-priority:99;
637        mso-style-link:"HTML Preformatted Char";
638        margin:0in;
639        margin-bottom:.0001pt;
640        mso-pagination:widow-orphan;
641        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;
642        font-size:10.0pt;
643        font-family:"Courier New";
644        mso-fareast-font-family:"Times New Roman";}
645p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
646        {mso-style-noshow:yes;
647        mso-style-priority:99;
648        mso-style-link:"Balloon Text Char";
649        margin:0in;
650        margin-bottom:.0001pt;
651        mso-pagination:widow-orphan;
652        font-size:8.0pt;
653        font-family:"Tahoma","sans-serif";
654        mso-fareast-font-family:"Times New Roman";
655        mso-fareast-theme-font:minor-fareast;}
656span.MsoPlaceholderText
657        {mso-style-noshow:yes;
658        mso-style-priority:99;
659        mso-style-unhide:no;
660        color:gray;}
661p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
662        {mso-style-noshow:yes;
663        mso-style-priority:1;
664        mso-style-unhide:no;
665        mso-style-qformat:yes;
666        mso-style-parent:"";
667        margin:0in;
668        margin-bottom:.0001pt;
669        mso-pagination:widow-orphan;
670        font-size:12.0pt;
671        font-family:"Times New Roman","serif";
672        mso-fareast-font-family:"Times New Roman";
673        mso-fareast-theme-font:minor-fareast;}
674p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
675        {mso-style-noshow:yes;
676        mso-style-priority:34;
677        mso-style-unhide:no;
678        mso-style-qformat:yes;
679        margin-top:0in;
680        margin-right:0in;
681        margin-bottom:0in;
682        margin-left:.5in;
683        margin-bottom:.0001pt;
684        mso-add-space:auto;
685        mso-pagination:widow-orphan;
686        font-size:12.0pt;
687        font-family:"Times New Roman","serif";
688        mso-fareast-font-family:"Times New Roman";
689        mso-fareast-theme-font:minor-fareast;}
690p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
691        {mso-style-noshow:yes;
692        mso-style-priority:34;
693        mso-style-unhide:no;
694        mso-style-qformat:yes;
695        mso-style-type:export-only;
696        margin-top:0in;
697        margin-right:0in;
698        margin-bottom:0in;
699        margin-left:.5in;
700        margin-bottom:.0001pt;
701        mso-add-space:auto;
702        mso-pagination:widow-orphan;
703        font-size:12.0pt;
704        font-family:"Times New Roman","serif";
705        mso-fareast-font-family:"Times New Roman";
706        mso-fareast-theme-font:minor-fareast;}
707p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
708        {mso-style-noshow:yes;
709        mso-style-priority:34;
710        mso-style-unhide:no;
711        mso-style-qformat:yes;
712        mso-style-type:export-only;
713        margin-top:0in;
714        margin-right:0in;
715        margin-bottom:0in;
716        margin-left:.5in;
717        margin-bottom:.0001pt;
718        mso-add-space:auto;
719        mso-pagination:widow-orphan;
720        font-size:12.0pt;
721        font-family:"Times New Roman","serif";
722        mso-fareast-font-family:"Times New Roman";
723        mso-fareast-theme-font:minor-fareast;}
724p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
725        {mso-style-noshow:yes;
726        mso-style-priority:34;
727        mso-style-unhide:no;
728        mso-style-qformat:yes;
729        mso-style-type:export-only;
730        margin-top:0in;
731        margin-right:0in;
732        margin-bottom:0in;
733        margin-left:.5in;
734        margin-bottom:.0001pt;
735        mso-add-space:auto;
736        mso-pagination:widow-orphan;
737        font-size:12.0pt;
738        font-family:"Times New Roman","serif";
739        mso-fareast-font-family:"Times New Roman";
740        mso-fareast-theme-font:minor-fareast;}
741span.MsoIntenseReference
742        {mso-style-priority:32;
743        mso-style-unhide:no;
744        mso-style-qformat:yes;
745        font-variant:small-caps;
746        color:#C0504D;
747        mso-themecolor:accent2;
748        letter-spacing:.25pt;
749        font-weight:bold;
750        text-decoration:underline;
751        text-underline:single;}
752span.Heading1Char
753        {mso-style-name:"Heading 1 Char";
754        mso-style-priority:9;
755        mso-style-unhide:no;
756        mso-style-locked:yes;
757        mso-style-link:"Heading 1";
758        mso-ansi-font-size:24.0pt;
759        mso-bidi-font-size:24.0pt;
760        font-family:"Times New Roman","serif";
761        mso-ascii-font-family:"Times New Roman";
762        mso-fareast-font-family:"Times New Roman";
763        mso-fareast-theme-font:minor-fareast;
764        mso-hansi-font-family:"Times New Roman";
765        mso-bidi-font-family:"Times New Roman";
766        mso-font-kerning:18.0pt;
767        font-weight:bold;}
768span.Heading2Char
769        {mso-style-name:"Heading 2 Char";
770        mso-style-noshow:yes;
771        mso-style-priority:9;
772        mso-style-unhide:no;
773        mso-style-locked:yes;
774        mso-style-link:"Heading 2";
775        mso-ansi-font-size:18.0pt;
776        mso-bidi-font-size:18.0pt;
777        font-family:"Times New Roman","serif";
778        mso-ascii-font-family:"Times New Roman";
779        mso-fareast-font-family:"Times New Roman";
780        mso-fareast-theme-font:minor-fareast;
781        mso-hansi-font-family:"Times New Roman";
782        mso-bidi-font-family:"Times New Roman";
783        font-weight:bold;}
784span.Heading3Char
785        {mso-style-name:"Heading 3 Char";
786        mso-style-noshow:yes;
787        mso-style-priority:9;
788        mso-style-unhide:no;
789        mso-style-locked:yes;
790        mso-style-link:"Heading 3";
791        mso-ansi-font-size:13.5pt;
792        mso-bidi-font-size:13.5pt;
793        font-family:"Times New Roman","serif";
794        mso-ascii-font-family:"Times New Roman";
795        mso-fareast-font-family:"Times New Roman";
796        mso-fareast-theme-font:minor-fareast;
797        mso-hansi-font-family:"Times New Roman";
798        mso-bidi-font-family:"Times New Roman";
799        font-weight:bold;}
800span.Heading4Char
801        {mso-style-name:"Heading 4 Char";
802        mso-style-noshow:yes;
803        mso-style-priority:9;
804        mso-style-unhide:no;
805        mso-style-locked:yes;
806        mso-style-link:"Heading 4";
807        mso-ansi-font-size:13.0pt;
808        mso-bidi-font-size:13.0pt;
809        font-family:"Cambria","serif";
810        mso-ascii-font-family:Cambria;
811        mso-ascii-theme-font:major-latin;
812        mso-fareast-font-family:"Times New Roman";
813        mso-fareast-theme-font:major-fareast;
814        mso-hansi-font-family:Cambria;
815        mso-hansi-theme-font:major-latin;
816        mso-bidi-font-family:"Times New Roman";
817        mso-bidi-theme-font:major-bidi;
818        color:#4F81BD;
819        mso-themecolor:accent1;
820        font-weight:bold;
821        font-style:italic;}
822span.Heading5Char
823        {mso-style-name:"Heading 5 Char";
824        mso-style-noshow:yes;
825        mso-style-priority:9;
826        mso-style-unhide:no;
827        mso-style-locked:yes;
828        mso-style-link:"Heading 5";
829        mso-ansi-font-size:12.0pt;
830        mso-bidi-font-size:12.0pt;
831        font-family:"Times New Roman","serif";
832        mso-ascii-font-family:"Times New Roman";
833        mso-fareast-font-family:"Times New Roman";
834        mso-fareast-theme-font:minor-fareast;
835        mso-hansi-font-family:"Times New Roman";
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1123
1124<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1125
1126<div class=WordSection1>
1127
1128<h1>Fit Peaks/<span class=SpellE>Autoindexing</span> in GSAS-II </h1>
1129
1130<p class=MsoNormal>In this exercise you will use GSAS-II to search for a unit
1131cell that matches a set of diffraction peaks -- a process known as
1132auto-indexing. First peaks must be located and optimized and then indexing can
1133be done.</p>
1134
1135<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1136
1137<p class=MsoNormal>If you have not done so already, <a
1138href="Starting%20GSAS.htm">start GSAS-II</a>.</p>
1139
1140<h2>Step 1: read in the data file</h2>
1141
1142<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1143style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1144style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1145the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1146mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1147minor-latin'>Data/Read powder data</span></b> menu item to read the data file
1148into the current GSAS-II project. This read option is set to read any of the
1149powder data formats (except neutron TOF time map files) defined for GSAS
1150(angles in <span class=SpellE>centidegrees</span>). It will also read the <span
1151class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1152"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1153minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format
1154(angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1155style='mso-spacerun:yes'>  </span>Change the file directory to <b
1156style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1157mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1158minor-latin'>Exercises/LaB6</span></b><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'> to find the file; you may need to change the file type to <b
1161style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
1162file.</span></p>
1163
1164<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1165style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1166style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1167the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1168mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1169minor-latin'>11bmb_3844.fxye</span></b><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'> data</span> file in the first dialog and press <b
1172style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1173mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1174minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1175class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1176"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1177minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1178style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1179mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1180minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1181style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1182mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1183minor-latin'>Yes</span></b></span> button to proceed.</p>
1184
1185<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1186style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1187style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1188the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1189mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1190minor-latin'>11bmb_3844.prm</span></b> instrument parameter file in the second
1191dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1192"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1193minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. The 11BM-B
1194instrument processing software automatically produced this file when the
1195corresponding <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1196style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1197mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fxye</span></b></span>
1198file was created from the 12 detector raw data.</p>
1199
1200<p class=MsoNormal><o:p>&nbsp;</o:p></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>
1206
1207<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1208
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1233src="Fit%20Peaks_files/image001.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1234
1235<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1236
1237<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1238powder pattern</p>
1239
1240<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1241
1242<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1243 id="Picture_x0020_2" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:525pt;
1244 height:450pt;visibility:visible;mso-wrap-style:square'>
1245 <v:imagedata src="Fit%20Peaks_files/image002.png" o:title=""/>
1246</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1247src="Fit%20Peaks_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1248
1249<h2>Step 2: Select Limits </h2>
1250
1251<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has much
1252more data than we need, so it is helpful to cut down the range. Click on the <b
1253style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1254mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1255minor-latin'>Limits</span></b> item in the <b style='mso-bidi-font-weight:normal'><span
1256style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1257mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1258tree</span></b>. The small window is repainted. Use the <b style='mso-bidi-font-weight:
1259normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1260minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>changed</span></b>
1261row of entry boxes to set <span class=SpellE><b style='mso-bidi-font-weight:
1262normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1263minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span>
1264and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1265style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1266mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
1267to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1268mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1269minor-latin'>4</span></b> and <b style='mso-bidi-font-weight:normal'><span
1270style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1271mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>27.5</span></b>.
1272Notice on the plot that the limit lines have moved to these positions; the
1273green lower limit is just below the 1<sup>st</sup> peak and the red upper limit
1274is in a wide gap between peaks. You may also drag the limit lines to the
1275desired location or place them by a left mouse click on a data point for the
1276lower limit or a right click on a data point for the upper limit.</p>
1277
1278<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1279
1280<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1281 id="Picture_x0020_4" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:225pt;
1282 height:120pt;visibility:visible;mso-wrap-style:square'>
1283 <v:imagedata src="Fit%20Peaks_files/image003.png" o:title=""/>
1284</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=160
1285src="Fit%20Peaks_files/image003.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1286
1287<h2>Step 3: Determine Peak Positions</h2>
1288
1289<p class=MsoListParagraph style='margin-left:39.0pt;mso-add-space:auto;
1290text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1291style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1292style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
1293on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1294mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1295minor-latin'>Peak List</span></b> item in the <b style='mso-bidi-font-weight:
1296normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1297minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1298data tree</span></b>. This creates an empty window of peak positions (the <b
1299style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1300mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1301minor-latin'>Limits</span></b> window is erased). At this point it is wise to </p>
1302
1303<p class=MsoNormal><span style='mso-spacerun:yes'> </span><span class=GramE>zoom</span>
1304in on the data that will be used for indexing. </p>
1305
1306<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1307
1308<p class=MsoListParagraph style='margin-left:39.0pt;mso-add-space:auto;
1309text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1310style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1311style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
1312on the Zoom button, <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1313 id="Picture_x0020_5" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:21.75pt;
1314 height:18.75pt;visibility:visible;mso-wrap-style:square'>
1315 <v:imagedata src="Fit%20Peaks_files/image004.jpg" o:title="" croptop="1f"
1316  cropbottom="-1f" cropleft="35827f" cropright="19224f"/>
1317</v:shape><![endif]--><![if !vml]><img border=0 width=29 height=25
1318src="Fit%20Peaks_files/image005.jpg" v:shapes="Picture_x0020_5"><![endif]></span>,
1319then press the left mouse in one corner of the region to be used; holding the
1320mouse button down, drag over the region to the opposite corner; a box will be
1321drawn over the region to be zoomed. </p>
1322
1323<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1324
1325<p class=MsoListParagraph style='margin-left:39.0pt;mso-add-space:auto;
1326text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1327style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1328style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1329style='mso-bidi-font-weight:normal'>Important</b>: Click on the Zoom <span
1330style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
1331 o:spid="_x0000_i1043" type="#_x0000_t75" style='width:23.25pt;height:20.25pt;
1332 visibility:visible;mso-wrap-style:square'>
1333 <v:imagedata src="Fit%20Peaks_files/image004.jpg" o:title="" croptop="1f"
1334  cropbottom="-1f" cropleft="35827f" cropright="19224f"/>
1335</v:shape><![endif]--><![if !vml]><img border=0 width=31 height=27
1336src="Fit%20Peaks_files/image006.jpg" v:shapes="Picture_x0020_6"><![endif]></span><span
1337style='mso-spacerun:yes'> </span>button again to turn off the zoom mode. </p>
1338
1339<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1340
1341<p class=MsoListParagraphCxSpFirst style='margin-left:39.0pt;mso-add-space:
1342auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1343style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1344style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Using
1345the left mouse button, click on a data point near the top of each peak to be added
1346to the peak list. It is usually best to start at the upper end of the pattern
1347as the next peak to pick isn’t obscured by the tool tip. As this is done, a
1348vertical blue line is drawn in the plot window<span style='mso-spacerun:yes'> 
1349</span>for each peak selected</p>
1350
1351<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1352
1353<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1354auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1042"
1355 type="#_x0000_t75" style='width:525pt;height:450pt;visibility:visible;
1356 mso-wrap-style:square'>
1357 <v:imagedata src="Fit%20Peaks_files/image007.png" o:title=""/>
1358</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1359src="Fit%20Peaks_files/image007.png" v:shapes="_x0000_i1042"><![endif]></span></p>
1360
1361<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1362auto'><o:p>&nbsp;</o:p></p>
1363
1364<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1365auto'><span class=GramE>and</span> peaks are added to the <b style='mso-bidi-font-weight:
1366normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1367minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak
1368List</span></b> window in order of increasing 2<span style='font-family:Symbol'>Q</span>.</p>
1369
1370<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1371auto'><o:p>&nbsp;</o:p></p>
1372
1373<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1374auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
1375 o:spid="_x0000_i1041" type="#_x0000_t75" style='width:401.25pt;height:262.5pt;
1376 visibility:visible;mso-wrap-style:square'>
1377 <v:imagedata src="Fit%20Peaks_files/image008.png" o:title=""/>
1378</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=350
1379src="Fit%20Peaks_files/image008.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
1380
1381<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1382auto'><o:p>&nbsp;</o:p></p>
1383
1384<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1385auto'>Note that if peaks are not being added, you probably have not exited zoom
1386mode.</p>
1387
1388<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1389auto'><o:p>&nbsp;</o:p></p>
1390
1391<p class=MsoListParagraphCxSpLast style='margin-left:39.0pt;mso-add-space:auto'>Add
1392approximately 20-25 peaks total to the peak list (there will be 20 in this
1393example). Be sure to add the lowest angle peaks that are visible in the plot.
1394You may drag a peak position as needed; be sure the zoom/shift buttons are off.
1395A position may be deleted with a right click with the mouse on the blue line.</p>
1396
1397<h2>Step 4: Refine Peak Positions</h2>
1398
1399<p class=MsoNormal>This refinement proceeds stepwise; first doing the default
1400refinement and then adding <span class=GramE>a parameters</span> to complete
1401the fitting,</p>
1402
1403<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1404
1405<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1406style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1407style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Refine
1408the peak intensities and the background. These parameters have their refinement
1409flags turned on by default. Use the menu item <b style='mso-bidi-font-weight:
1410normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1411minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak
1412Fitting/LSQ <span class=SpellE>PeakFit</span> </span></b>on the<b
1413style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1414mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1415minor-latin'> Peak List </span></b>window. Do <b style='mso-bidi-font-weight:
1416normal'>NOT</b> use the <b style='mso-bidi-font-weight:normal'><span
1417style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1418mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1419menu item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1420"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1421minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>
1422window; that it to be used for Rietveld/Pawley refinements. You will be asked
1423to save the current project before the fit will proceed; change directory if
1424desired and provide a suitable name (we assume <b style='mso-bidi-font-weight:
1425normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1426minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaB6</span></b>).
1427A window will show the progress of the refinement and will close when the
1428least-squares fit <span class=GramE>is</span> complete (usually very fast). The
1429plot is updated with the fit, the peak list window is updated with the new peak
1430values and a summary of the refinement is shown on the console window as well.</p>
1431
1432<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1433
1434<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1435 id="Picture_x0020_8" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
1436 height:450pt;visibility:visible;mso-wrap-style:square'>
1437 <v:imagedata src="Fit%20Peaks_files/image009.png" o:title=""/>
1438</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1439src="Fit%20Peaks_files/image009.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
1440
1441<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1442
1443<p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1444 id="Picture_x0020_9" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:401.25pt;
1445 height:262.5pt;visibility:visible;mso-wrap-style:square'>
1446 <v:imagedata src="Fit%20Peaks_files/image010.png" o:title=""/>
1447</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=350
1448src="Fit%20Peaks_files/image010.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
1449
1450<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1451
1452<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1453style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1454style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
1455add refinement of the peak positions. This can be done by clicking on all the refinement
1456flags for the individual peaks or it is possible to set them all at the same
1457time using this recipe: </p>
1458
1459<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1460auto;text-indent:-.25in;mso-list:l2 level2 lfo6'><![if !supportLists]><span
1461style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
1462style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1463class=GramE>single-click</span> on any value in the table to select it, for
1464example the first peak position. A black box appears around the value. If the
1465field if opened for editing (the box turns to blue), select a different item in
1466the table.</p>
1467
1468<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
1469text-indent:-.25in;mso-list:l2 level2 lfo6'><![if !supportLists]><span
1470style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
1471style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1472class=GramE>double-click</span> on the refine label above the peak position
1473check-boxes. The entire column of checkboxes is highlighted in blue. Press the <b
1474style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1475mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1476minor-latin'>y</span></b> key to turn on all refinement flags (<b
1477style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1478mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1479minor-latin'>n</span></b> would turn them off).</p>
1480
1481<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
1482
1483<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1484style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1485style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next,
1486repeat the refinement using the <b style='mso-bidi-font-weight:normal'><span
1487style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1488mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak
1489Fitting/LSQ <span class=SpellE>PeakFit</span></span></b> menu item in the <b
1490style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1491mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1492minor-latin'>Peak List</span></b> window.</p>
1493
1494<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
1495
1496<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1497style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1498style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now,
1499select peak widths for refinement. This can be done by refining sigma (Gaussian
1500width) and/or gamma (Lorentzian width) for individual peaks, but here we can
1501constrain the peaks to follow an instrumental broadening equation. Select the <b
1502style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1503mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1504minor-latin'>Instrumental Parameters</span></b> item in the data tree. This
1505opens a window for peak profile terms<br>
1506<br>
1507<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10"
1508 o:spid="_x0000_i1038" type="#_x0000_t75" style='width:422.25pt;height:154.5pt;
1509 visibility:visible;mso-wrap-style:square'>
1510 <v:imagedata src="Fit%20Peaks_files/image011.png" o:title=""/>
1511</v:shape><![endif]--><![if !vml]><img border=0 width=563 height=206
1512src="Fit%20Peaks_files/image011.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
1513
1514<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1515
1516<p class=MsoListParagraphCxSpLast>The plot window shows the resolution curves
1517corresponding to the values of the Gaussian U, V, W, Lorentzian X &amp; Y
1518coefficients; ‘+’ marks show the individual values based on the sig &amp; gam
1519values for the peaks in Peak List. Select the refine flag checkbox for Gaussian
1520U, V, W, and Lorentzian X, Y. </p>
1521
1522<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1523
1524<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1525style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1526style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Then,
1527repeat the refinement. First click on the <b style='mso-bidi-font-weight:normal'><span
1528style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1529mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak List</span></b>
1530item in the data tree and then refine using the <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-theme-font:minor-latin'>Peak
1533Fitting/LSQ <span class=SpellE>PeakFit</span></span></b> menu item. At this
1534point a good fit should be seen by zooming in on individual peaks. (For example
1535see </p>
1536
1537<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1538
1539<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1540 id="Picture_x0020_11" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
1541 height:450pt;visibility:visible;mso-wrap-style:square'>
1542 <v:imagedata src="Fit%20Peaks_files/image012.png" o:title=""/>
1543</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1544src="Fit%20Peaks_files/image012.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
1545
1546<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1547
1548<p class=MsoListParagraphCxSpLast>The <span class=SpellE>Rwp</span> is ~6% as
1549shown on the console window. Again the <b style='mso-bidi-font-weight:normal'><span
1550style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1551mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak List</span></b>
1552entries are all updated with new values and those in <b style='mso-bidi-font-weight:
1553normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1554minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
1555Parameters</span></b> are also updated.</p>
1556
1557<h2><span class=GramE>Step 5.</span> Prepare Indexing Peak List</h2>
1558
1559<p class=MsoNormal>A separate list of peaks is kept for use in <span
1560class=SpellE>autoindexing</span>. It is found in the <b style='mso-bidi-font-weight:
1561normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1562minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Index
1563Peak List</span></b> item in the data tree. In the initially empty window
1564created by this action, use menu item <b style='mso-bidi-font-weight:normal'><span
1565style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1566mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Index Peaks
1567Operations/Load</span></b> to copy the fitted peaks from the <b
1568style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1569mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1570minor-latin'>Peak List</span></b>.</p>
1571
1572<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1573
1574<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1575 id="Picture_x0020_12" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:367.5pt;
1576 height:225pt;visibility:visible;mso-wrap-style:square'>
1577 <v:imagedata src="Fit%20Peaks_files/image013.png" o:title=""/>
1578</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=300
1579src="Fit%20Peaks_files/image013.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
1580
1581<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1582
1583<p class=MsoNormal>Note that by default all peaks are selected to be used. You
1584may choose to not use a fitted peak (e.g. if suspected as from a contaminant).</p>
1585
1586<h2><span class=GramE>Step 6.</span> Run <span class=SpellE>Autoindexing</span></h2>
1587
1588<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1589style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1590mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit Cells
1591List</span></b> data item. This brings up a window for indexing and cell
1592refinement options</p>
1593
1594<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1595
1596<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1597 id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:527.25pt;
1598 height:204pt;visibility:visible;mso-wrap-style:square'>
1599 <v:imagedata src="Fit%20Peaks_files/image014.png" o:title=""/>
1600</v:shape><![endif]--><![if !vml]><img border=0 width=703 height=272
1601src="Fit%20Peaks_files/image014.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
1602
1603<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1604
1605<p class=MsoNormal>For the most rapid search (since we know the right answer),
1606select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1607mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1608minor-latin'>Cubic-P</span></b> and launch the search using menu item <b
1609style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1610mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1611minor-latin'>Cell Index/Index Cell</span></b>. The search then runs and the
1612console shows a running list of possible cells as they are found; the sorted by
1613M20 list of possible matching cells is shown in the <b style='mso-bidi-font-weight:
1614normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1615minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit
1616Cells List</span></b> window</p>
1617
1618<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1619
1620<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1621 id="Picture_x0020_14" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:527.25pt;
1622 height:376.5pt;visibility:visible;mso-wrap-style:square'>
1623 <v:imagedata src="Fit%20Peaks_files/image015.png" o:title=""/>
1624</v:shape><![endif]--><![if !vml]><img border=0 width=703 height=502
1625src="Fit%20Peaks_files/image015.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
1626
1627<h2><span class=GramE>Step 7.</span> Review Cell Choices</h2>
1628
1629<p class=MsoNormal>Review the list of cells associated with the <b
1630style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1631mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1632minor-latin'>Unit Cells List</span></b> data item. Note that as one selects a
1633unit cell, the generated reflections for that cell are shown in the plot with
1634dashed red lines. Sliding the cursor over these lines shows a small popup
1635window with the indexed <span class=SpellE>hkl</span> for them. Note how the
1636first cell in the list (M20=2961.34) with a=5.87864 Å generates very many lines
1637with no corresponding peaks</p>
1638
1639<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1640
1641<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1642 id="Picture_x0020_15" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
1643 height:450pt;visibility:visible;mso-wrap-style:square'>
1644 <v:imagedata src="Fit%20Peaks_files/image016.png" o:title=""/>
1645</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1646src="Fit%20Peaks_files/image016.png" v:shapes="Picture_x0020_15"><![endif]></span><span
1647style='mso-spacerun:yes'> </span></p>
1648
1649<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1650
1651<p class=MsoNormal><span class=GramE>while</span> the (M20=609.02) cell with
1652a=2.93932 Å generates not enough lines to match all the peaks</p>
1653
1654<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1655
1656<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1657 id="Picture_x0020_16" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
1658 height:450pt;visibility:visible;mso-wrap-style:square'>
1659 <v:imagedata src="Fit%20Peaks_files/image017.png" o:title=""/>
1660</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1661src="Fit%20Peaks_files/image017.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
1662
1663<h2><span class=GramE>Step 8.</span> Select/Refine Cell</h2>
1664
1665<p class=MsoNormal>Select the cell with M20 = 2961.34 with a = 4.1568 Å. This
1666indexes all peaks with almost a perfect fit to the peak positions (compare
1667dashed red lines to solid blue ones). Import the cell information using the <b
1668style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1669mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1670minor-latin'>Cell Index/Copy Cell</span></b> menu option. Then optimize the
1671cell by refining the lattice parameters and the two-theta zero: click on the
1672refine checkbox next to the <b style='mso-bidi-font-weight:normal'><span
1673style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1674mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Zero offset</span></b>
1675value and then the <b style='mso-bidi-font-weight:normal'><span
1676style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1677mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1678Index/Refine Cell</span></b> menu option. <span class=GramE>The a</span> cell
1679parameter value shifts from 4.15679 to 4.15684 when zero is refined. Press the <b
1680style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1681mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1682minor-latin'>Show refined <span class=SpellE>hkl</span> positions + Zero offset</span></b>
1683button to update the plot including the refined <b style='mso-bidi-font-weight:
1684normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1685minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Zero
1686offset</span></b> (in this case hardly anything happens!) </p>
1687
1688<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1689
1690<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1691 id="Picture_x0020_17" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:527.25pt;
1692 height:334.5pt;visibility:visible;mso-wrap-style:square'>
1693 <v:imagedata src="Fit%20Peaks_files/image018.png" o:title=""/>
1694</v:shape><![endif]--><![if !vml]><img border=0 width=703 height=446
1695src="Fit%20Peaks_files/image018.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
1696
1697<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1698
1699<p class=MsoNormal>Notice that a new entry heads the list in the <b
1700style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1701mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1702minor-latin'>Indexing Result</span></b> section of the <b style='mso-bidi-font-weight:
1703normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1704minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1705Index/Refine</span></b> window with an improved M20(=3614.66) and a new value
1706for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1707mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1708minor-latin'>Zero offset</span></b> is shown.</p>
1709
1710<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1711
1712<p class=MsoNormal>(Optional) Finally, use of the <b style='mso-bidi-font-weight:
1713normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1714minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1715Index/New phase</span></b> menu option allows one to create a phase with these
1716lattice parameters in the data tree under <b style='mso-bidi-font-weight:normal'><span
1717style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1718mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases</span></b>.<span
1719style='mso-spacerun:yes'>  </span>A name for the new phase is requested. This
1720creates the tree item <b style='mso-bidi-font-weight:normal'><span
1721style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1722mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases</span></b>
1723(if it wasn’t already present). This new phase can be used in future analysis
1724(e.g. Rietveld or Pawley refinement).</p>
1725
1726<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1727
1728<p class=MsoNormal>To continue with the second part of this exercise, <span
1729class=GramE>do the menu item</span> <b style='mso-bidi-font-weight:normal'><span
1730style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1731mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>File/Close
1732project</span></b> in the <b style='mso-bidi-font-weight:normal'><span
1733style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1734mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1735tree </span></b>window. You will be asked if you want it saved; if <span
1736class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1737"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1738minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> then all the
1739peak fitting/indexing &amp; cell refinement results will be saved to the <b
1740style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1741mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1742minor-latin'>LaB6.gpx</span></b> file. If <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-theme-font:minor-latin'>No</span></b>
1745then the file will remain as it was when created at Step 4 above.</p>
1746
1747<h1>2<sup>nd</sup> Fit Peaks/<span class=SpellE>Autoindexing</span> in GSAS-II </h1>
1748
1749<p class=MsoNormal>In this exercise we will fit peaks and index them for the
1750new mineral <span class=SpellE>jadarite</span> (aka “kryptonite”). The data was
1751also collected on 11BM-B at APS. The unit cell is monoclinic so is a more
1752substantial test of the indexing capability of GSAS-II.</p>
1753
1754<h2><span class=GramE>Step 1.</span> Read in the data. </h2>
1755
1756<p class=MsoNormal>The file is <b style='mso-bidi-font-weight:normal'><span
1757style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1758mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>\Exercises\<span
1759class=SpellE>krptonite</span>\11bmb_6231.fxye</span></b>; it has a
1760corresponding <span class=SpellE><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'>prm</span></b></span>
1763file. Load them in &amp; the plot is</p>
1764
1765<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1766
1767<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1768 id="Picture_x0020_18" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
1769 height:450pt;visibility:visible;mso-wrap-style:square'>
1770 <v:imagedata src="Fit%20Peaks_files/image019.png" o:title=""/>
1771</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1772src="Fit%20Peaks_files/image019.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
1773
1774<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1775
1776<p class=MsoNormal>I’ve zoomed in &amp; shifted the plot some to highlight the
1777lower part of the pattern.</p>
1778
1779<h2>Step 2 Set limits</h2>
1780
1781<p class=MsoNormal>Set the limits as 3 and 10.</p>
1782
1783<h2>Step 3 Pick peaks</h2>
1784
1785<p class=MsoNormal>Pick all peaks you can see between the limits (including the
1786small ones). Note some peaks have shoulders most notably at 5.07, 6.04,
17877.81deg. I found 28 peaks (there were a few very weak ones I skipped – they
1788might be from a second phase? We’ll see later).</p>
1789
1790<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1791
1792<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1793 id="Picture_x0020_19" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
1794 height:450pt;visibility:visible;mso-wrap-style:square'>
1795 <v:imagedata src="Fit%20Peaks_files/image020.png" o:title=""/>
1796</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1797src="Fit%20Peaks_files/image020.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1798
1799<h2><span class=GramE>Step 4.</span> Refine peaks</h2>
1800
1801<p class=MsoNormal>Following the steps above, refine the peaks and the profile
1802shape parameters in Instrument parameters. You will be asked for a project file
1803name at the first refinement (I used ‘<span class=SpellE>jadarite</span>’). In
1804the end my refinement converged at <span class=SpellE>Rwp</span>=13.18% and
1805some peaks do show some discrepancy as the sample is more complex than the
1806simple U, V, W, X, Y model can accommodate. However, this is good enough to
1807proceed.</p>
1808
1809<h2><span class=GramE>Step 5.</span> Prepare Indexing Peak List</h2>
1810
1811<p class=MsoNormal>As before do <b style='mso-bidi-font-weight:normal'><span
1812style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1813mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Operations/Load/Reload</span></b>
1814in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1815mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1816minor-latin'>Index Peak List</span></b> window.</p>
1817
1818<h2><span class=GramE>Step 6.</span> Index the cell</h2>
1819
1820<p class=MsoNormal>Let’s assume that we know the cell in primitive monoclinic.
1821In a real world case we wouldn’t know this and we would have to try each <span
1822class=SpellE>Bravais</span> lattice. These can be done as a group, but it takes
1823time to go through all the bad cases.</p>
1824
1825<p class=MsoNormal>Select <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-theme-font:minor-latin'>Monoclinic-P</span></b>
1828and do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1829mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1830minor-latin'>Cell Index/Refine/Index cell</span></b> in the <b
1831style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1832mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1833minor-latin'>Unit Cells List</span></b> window. Progress will be much slower
1834and suitable results will be slow in coming so be patient. Watch the console
1835window; the right answer will have an obviously large M20 (~630) and a volume
1836of ~594Å<sup>3</sup> (10<sup>th</sup> column of console display). Once this is
1837seen (it may take more than one try to get this) you can stop the indexing
1838search by pressing <b style='mso-bidi-font-weight:normal'><span
1839style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1840mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cancel</span></b>
1841on the progress bar window. It may take more than one press to fully stop it.
1842My result was </p>
1843
1844<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1845
1846<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1847 id="Picture_x0020_20" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:527.25pt;
1848 height:376.5pt;visibility:visible;mso-wrap-style:square'>
1849 <v:imagedata src="Fit%20Peaks_files/image021.png" o:title=""/>
1850</v:shape><![endif]--><![if !vml]><img border=0 width=703 height=502
1851src="Fit%20Peaks_files/image021.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
1852
1853<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1854
1855<p class=MsoNormal>Notice an equally good M20 result with twice the volume. The
1856plot shows every peak indexed including a couple of weak peaks not selected for
1857the peak fitting.</p>
1858
1859<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1860
1861<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1862 id="Picture_x0020_21" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt;
1863 height:450pt;visibility:visible;mso-wrap-style:square'>
1864 <v:imagedata src="Fit%20Peaks_files/image022.png" o:title=""/>
1865</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1866src="Fit%20Peaks_files/image022.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
1867
1868<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1869
1870<p class=MsoNormal>Although the weak peak at 2<span style='font-family:Symbol'>Q</span>~7.3
1871has a shoulder that wasn’t indexed. I presume that is a contaminant. By sliding
1872the cursor over the index lines without any visible peak you can see that the
1873missing ones are (010, 100, 001, 110, 030, 111, 20-1, 10-2, 041, 050, 21-2,
187423-1, 22-2, 141, 201,102, 15-1, 112, &amp; 24-1). Many of these are accidental
1875but the 0k0; k&#8800;2n and h0l; h+l&#8800;2n ones characterize the space group
1876P2<sub>1</sub>/n. Armed with this information you can <b style='mso-bidi-font-weight:
1877normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1878minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make
1879new phase</span></b> for the indexed cell (I called it ‘kryptonite’) and set
1880the space group in the Phase Data for kryptonite window.</p>
1881
1882<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1883
1884<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1885 id="Picture_x0020_22" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:597.75pt;
1886 height:214.5pt;visibility:visible;mso-wrap-style:square'>
1887 <v:imagedata src="Fit%20Peaks_files/image023.png" o:title=""/>
1888</v:shape><![endif]--><![if !vml]><img border=0 width=797 height=286
1889src="Fit%20Peaks_files/image023.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1890
1891<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1892
1893<p class=MsoNormal>Setting the space group will show a window with some
1894information. Press <b style='mso-bidi-font-weight:normal'><span
1895style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1896mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1897to close it.</p>
1898
1899<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1900
1901<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1902 id="Picture_x0020_23" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:333.75pt;
1903 height:209.25pt;visibility:visible;mso-wrap-style:square'>
1904 <v:imagedata src="Fit%20Peaks_files/image024.png" o:title=""/>
1905</v:shape><![endif]--><![if !vml]><img border=0 width=445 height=279
1906src="Fit%20Peaks_files/image024.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
1907
1908<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1909
1910<p class=MsoNormal>This concludes this exercise. The features of the Phase Data
1911window will be presented in other exercises.</p>
1912
1913</div>
1914
1915</body>
1916
1917</html>
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