source: Tutorials/SeqRefine/SequentialTutorial.htm @ 3553

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finish web tutorials for now

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415  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
416  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
417  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
418  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
419  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
420  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
421  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
422  <w:LsdException Locked="false" Priority="34" QFormat="true"
423   Name="List Paragraph"/>
424  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
425  <w:LsdException Locked="false" Priority="30" QFormat="true"
426   Name="Intense Quote"/>
427  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
428  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
429  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
430  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
431  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
432  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
433  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
434  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
435  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
436  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
437  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
438  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
439  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
440  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
441  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
442  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
443  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
444  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
445  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
446  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
447  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
448  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
449  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
450  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
451  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
452  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
453  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
454  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
455  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
456  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
457  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
458  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
459  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
460  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
461  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
462  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
463  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
464  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
465  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
466  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
467  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
468  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
469  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
470  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
471  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
472  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
473  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
474  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
475  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
476  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
477  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
478  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
479  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
480  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
481  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
482  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
483  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
484  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
485  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
486  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
487  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
488  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
489  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
490  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
491  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
492  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
493  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
494  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
495  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
496  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
497  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
498  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
499  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
500  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
501  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
502  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
503  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
504  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
505  <w:LsdException Locked="false" Priority="19" QFormat="true"
506   Name="Subtle Emphasis"/>
507  <w:LsdException Locked="false" Priority="21" QFormat="true"
508   Name="Intense Emphasis"/>
509  <w:LsdException Locked="false" Priority="31" QFormat="true"
510   Name="Subtle Reference"/>
511  <w:LsdException Locked="false" Priority="32" QFormat="true"
512   Name="Intense Reference"/>
513  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
514  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
515   UnhideWhenUsed="true" Name="Bibliography"/>
516  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
517   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
518  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
519  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
520  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
521  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
522  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
523  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
524  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
525  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
526  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
527  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
528  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
529  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
530  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
531  <w:LsdException Locked="false" Priority="46"
532   Name="Grid Table 1 Light Accent 1"/>
533  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
534  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
535  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
536  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
537  <w:LsdException Locked="false" Priority="51"
538   Name="Grid Table 6 Colorful Accent 1"/>
539  <w:LsdException Locked="false" Priority="52"
540   Name="Grid Table 7 Colorful Accent 1"/>
541  <w:LsdException Locked="false" Priority="46"
542   Name="Grid Table 1 Light Accent 2"/>
543  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
544  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
545  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
546  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
547  <w:LsdException Locked="false" Priority="51"
548   Name="Grid Table 6 Colorful Accent 2"/>
549  <w:LsdException Locked="false" Priority="52"
550   Name="Grid Table 7 Colorful Accent 2"/>
551  <w:LsdException Locked="false" Priority="46"
552   Name="Grid Table 1 Light Accent 3"/>
553  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
554  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
555  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
556  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
557  <w:LsdException Locked="false" Priority="51"
558   Name="Grid Table 6 Colorful Accent 3"/>
559  <w:LsdException Locked="false" Priority="52"
560   Name="Grid Table 7 Colorful Accent 3"/>
561  <w:LsdException Locked="false" Priority="46"
562   Name="Grid Table 1 Light Accent 4"/>
563  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
564  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
565  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
566  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
567  <w:LsdException Locked="false" Priority="51"
568   Name="Grid Table 6 Colorful Accent 4"/>
569  <w:LsdException Locked="false" Priority="52"
570   Name="Grid Table 7 Colorful Accent 4"/>
571  <w:LsdException Locked="false" Priority="46"
572   Name="Grid Table 1 Light Accent 5"/>
573  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
574  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
575  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
576  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
577  <w:LsdException Locked="false" Priority="51"
578   Name="Grid Table 6 Colorful Accent 5"/>
579  <w:LsdException Locked="false" Priority="52"
580   Name="Grid Table 7 Colorful Accent 5"/>
581  <w:LsdException Locked="false" Priority="46"
582   Name="Grid Table 1 Light Accent 6"/>
583  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
584  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
585  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
586  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
587  <w:LsdException Locked="false" Priority="51"
588   Name="Grid Table 6 Colorful Accent 6"/>
589  <w:LsdException Locked="false" Priority="52"
590   Name="Grid Table 7 Colorful Accent 6"/>
591  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
592  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
593  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
594  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
595  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
596  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
597  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
598  <w:LsdException Locked="false" Priority="46"
599   Name="List Table 1 Light Accent 1"/>
600  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
601  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
602  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
603  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
604  <w:LsdException Locked="false" Priority="51"
605   Name="List Table 6 Colorful Accent 1"/>
606  <w:LsdException Locked="false" Priority="52"
607   Name="List Table 7 Colorful Accent 1"/>
608  <w:LsdException Locked="false" Priority="46"
609   Name="List Table 1 Light Accent 2"/>
610  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
611  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
612  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
613  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
614  <w:LsdException Locked="false" Priority="51"
615   Name="List Table 6 Colorful Accent 2"/>
616  <w:LsdException Locked="false" Priority="52"
617   Name="List Table 7 Colorful Accent 2"/>
618  <w:LsdException Locked="false" Priority="46"
619   Name="List Table 1 Light Accent 3"/>
620  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
621  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
622  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
623  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
624  <w:LsdException Locked="false" Priority="51"
625   Name="List Table 6 Colorful Accent 3"/>
626  <w:LsdException Locked="false" Priority="52"
627   Name="List Table 7 Colorful Accent 3"/>
628  <w:LsdException Locked="false" Priority="46"
629   Name="List Table 1 Light Accent 4"/>
630  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
631  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
632  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
633  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
634  <w:LsdException Locked="false" Priority="51"
635   Name="List Table 6 Colorful Accent 4"/>
636  <w:LsdException Locked="false" Priority="52"
637   Name="List Table 7 Colorful Accent 4"/>
638  <w:LsdException Locked="false" Priority="46"
639   Name="List Table 1 Light Accent 5"/>
640  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
641  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
642  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
643  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
644  <w:LsdException Locked="false" Priority="51"
645   Name="List Table 6 Colorful Accent 5"/>
646  <w:LsdException Locked="false" Priority="52"
647   Name="List Table 7 Colorful Accent 5"/>
648  <w:LsdException Locked="false" Priority="46"
649   Name="List Table 1 Light Accent 6"/>
650  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
651  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
652  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
653  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
654  <w:LsdException Locked="false" Priority="51"
655   Name="List Table 6 Colorful Accent 6"/>
656  <w:LsdException Locked="false" Priority="52"
657   Name="List Table 7 Colorful Accent 6"/>
658 </w:LatentStyles>
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779        mso-fareast-font-family:"MS Gothic";
780        color:#4F81BD;
781        mso-fareast-language:JA;
782        font-weight:bold;}
783a:link, span.MsoHyperlink
784        {mso-style-noshow:yes;
785        mso-style-priority:99;
786        color:blue;
787        mso-themecolor:hyperlink;
788        text-decoration:underline;
789        text-underline:single;}
790a:visited, span.MsoHyperlinkFollowed
791        {mso-style-noshow:yes;
792        mso-style-priority:99;
793        color:purple;
794        mso-themecolor:followedhyperlink;
795        text-decoration:underline;
796        text-underline:single;}
797p
798        {mso-style-noshow:yes;
799        mso-style-priority:99;
800        mso-margin-top-alt:auto;
801        margin-right:0in;
802        mso-margin-bottom-alt:auto;
803        margin-left:0in;
804        mso-pagination:widow-orphan;
805        font-size:12.0pt;
806        font-family:"Times New Roman",serif;
807        mso-fareast-font-family:"Times New Roman";
808        mso-fareast-theme-font:minor-fareast;}
809p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
810        {mso-style-noshow:yes;
811        mso-style-priority:99;
812        mso-style-link:"Balloon Text Char";
813        margin:0in;
814        margin-bottom:.0001pt;
815        mso-pagination:widow-orphan;
816        font-size:9.0pt;
817        font-family:"Lucida Grande";
818        mso-fareast-font-family:"MS Mincho";
819        mso-fareast-language:JA;}
820p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
821        {mso-style-noshow:yes;
822        mso-style-priority:34;
823        mso-style-unhide:no;
824        mso-style-qformat:yes;
825        margin-top:0in;
826        margin-right:0in;
827        margin-bottom:0in;
828        margin-left:.5in;
829        margin-bottom:.0001pt;
830        mso-add-space:auto;
831        mso-pagination:widow-orphan;
832        font-size:12.0pt;
833        mso-bidi-font-size:10.0pt;
834        font-family:"Times New Roman",serif;
835        mso-fareast-font-family:"MS Mincho";
836        mso-fareast-language:JA;}
837p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
838        {mso-style-noshow:yes;
839        mso-style-priority:34;
840        mso-style-unhide:no;
841        mso-style-qformat:yes;
842        mso-style-type:export-only;
843        margin-top:0in;
844        margin-right:0in;
845        margin-bottom:0in;
846        margin-left:.5in;
847        margin-bottom:.0001pt;
848        mso-add-space:auto;
849        mso-pagination:widow-orphan;
850        font-size:12.0pt;
851        mso-bidi-font-size:10.0pt;
852        font-family:"Times New Roman",serif;
853        mso-fareast-font-family:"MS Mincho";
854        mso-fareast-language:JA;}
855p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
856        {mso-style-noshow:yes;
857        mso-style-priority:34;
858        mso-style-unhide:no;
859        mso-style-qformat:yes;
860        mso-style-type:export-only;
861        margin-top:0in;
862        margin-right:0in;
863        margin-bottom:0in;
864        margin-left:.5in;
865        margin-bottom:.0001pt;
866        mso-add-space:auto;
867        mso-pagination:widow-orphan;
868        font-size:12.0pt;
869        mso-bidi-font-size:10.0pt;
870        font-family:"Times New Roman",serif;
871        mso-fareast-font-family:"MS Mincho";
872        mso-fareast-language:JA;}
873p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
874        {mso-style-noshow:yes;
875        mso-style-priority:34;
876        mso-style-unhide:no;
877        mso-style-qformat:yes;
878        mso-style-type:export-only;
879        margin-top:0in;
880        margin-right:0in;
881        margin-bottom:0in;
882        margin-left:.5in;
883        margin-bottom:.0001pt;
884        mso-add-space:auto;
885        mso-pagination:widow-orphan;
886        font-size:12.0pt;
887        mso-bidi-font-size:10.0pt;
888        font-family:"Times New Roman",serif;
889        mso-fareast-font-family:"MS Mincho";
890        mso-fareast-language:JA;}
891span.Heading1Char
892        {mso-style-name:"Heading 1 Char";
893        mso-style-priority:9;
894        mso-style-unhide:no;
895        mso-style-locked:yes;
896        mso-style-parent:"";
897        mso-style-link:"Heading 1";
898        mso-ansi-font-size:18.0pt;
899        mso-bidi-font-size:16.0pt;
900        font-family:"Times New Roman",serif;
901        mso-ascii-font-family:"Times New Roman";
902        mso-fareast-font-family:"MS Gothic";
903        mso-hansi-font-family:"Times New Roman";
904        mso-bidi-font-family:"Times New Roman";
905        mso-fareast-language:JA;
906        font-weight:bold;}
907span.Heading2Char
908        {mso-style-name:"Heading 2 Char";
909        mso-style-noshow:yes;
910        mso-style-priority:9;
911        mso-style-unhide:no;
912        mso-style-locked:yes;
913        mso-style-parent:"";
914        mso-style-link:"Heading 2";
915        mso-ansi-font-size:13.0pt;
916        mso-bidi-font-size:13.0pt;
917        font-family:"Calibri",sans-serif;
918        mso-ascii-font-family:Calibri;
919        mso-fareast-font-family:"MS Gothic";
920        mso-hansi-font-family:Calibri;
921        mso-bidi-font-family:"Times New Roman";
922        color:#4F81BD;
923        font-weight:bold;}
924p.msonormal0, li.msonormal0, div.msonormal0
925        {mso-style-name:msonormal;
926        mso-style-noshow:yes;
927        mso-style-priority:99;
928        mso-style-unhide:no;
929        mso-margin-top-alt:auto;
930        margin-right:0in;
931        mso-margin-bottom-alt:auto;
932        margin-left:0in;
933        mso-pagination:widow-orphan;
934        font-size:12.0pt;
935        font-family:"Times New Roman",serif;
936        mso-fareast-font-family:"Times New Roman";
937        mso-fareast-theme-font:minor-fareast;}
938span.BalloonTextChar
939        {mso-style-name:"Balloon Text Char";
940        mso-style-noshow:yes;
941        mso-style-priority:99;
942        mso-style-unhide:no;
943        mso-style-locked:yes;
944        mso-style-parent:"";
945        mso-style-link:"Balloon Text";
946        mso-ansi-font-size:9.0pt;
947        mso-bidi-font-size:9.0pt;
948        font-family:"Lucida Grande";
949        mso-ascii-font-family:"Lucida Grande";
950        mso-hansi-font-family:"Lucida Grande";
951        mso-bidi-font-family:"Lucida Grande";}
952.MsoChpDefault
953        {mso-style-type:export-only;
954        mso-default-props:yes;
955        font-size:10.0pt;
956        mso-ansi-font-size:10.0pt;
957        mso-bidi-font-size:10.0pt;
958        font-family:"Cambria",serif;
959        mso-ascii-font-family:Cambria;
960        mso-fareast-font-family:"MS Mincho";
961        mso-hansi-font-family:Cambria;}
962@page WordSection1
963        {size:8.5in 11.0in;
964        margin:1.0in 1.25in 1.0in 1.25in;
965        mso-header-margin:.5in;
966        mso-footer-margin:.5in;
967        mso-paper-source:0;}
968div.WordSection1
969        {page:WordSection1;}
970 /* List Definitions */
971 @list l0
972        {mso-list-id:177306416;
973        mso-list-type:hybrid;
974        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
975@list l0:level1
976        {mso-level-tab-stop:none;
977        mso-level-number-position:left;
978        text-indent:-.25in;}
979@list l0:level2
980        {mso-level-number-format:alpha-lower;
981        mso-level-tab-stop:none;
982        mso-level-number-position:left;
983        text-indent:-.25in;}
984@list l0:level3
985        {mso-level-number-format:roman-lower;
986        mso-level-tab-stop:none;
987        mso-level-number-position:right;
988        text-indent:-9.0pt;}
989@list l0:level4
990        {mso-level-tab-stop:none;
991        mso-level-number-position:left;
992        text-indent:-.25in;}
993@list l0:level5
994        {mso-level-number-format:alpha-lower;
995        mso-level-tab-stop:none;
996        mso-level-number-position:left;
997        text-indent:-.25in;}
998@list l0:level6
999        {mso-level-number-format:roman-lower;
1000        mso-level-tab-stop:none;
1001        mso-level-number-position:right;
1002        text-indent:-9.0pt;}
1003@list l0:level7
1004        {mso-level-tab-stop:none;
1005        mso-level-number-position:left;
1006        text-indent:-.25in;}
1007@list l0:level8
1008        {mso-level-number-format:alpha-lower;
1009        mso-level-tab-stop:none;
1010        mso-level-number-position:left;
1011        text-indent:-.25in;}
1012@list l0:level9
1013        {mso-level-number-format:roman-lower;
1014        mso-level-tab-stop:none;
1015        mso-level-number-position:right;
1016        text-indent:-9.0pt;}
1017@list l1
1018        {mso-list-id:257300979;
1019        mso-list-type:hybrid;
1020        mso-list-template-ids:-1964622610 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1021@list l1:level1
1022        {mso-level-tab-stop:none;
1023        mso-level-number-position:left;
1024        text-indent:-.25in;}
1025@list l1:level2
1026        {mso-level-number-format:alpha-lower;
1027        mso-level-tab-stop:none;
1028        mso-level-number-position:left;
1029        text-indent:-.25in;}
1030@list l1:level3
1031        {mso-level-number-format:roman-lower;
1032        mso-level-tab-stop:none;
1033        mso-level-number-position:right;
1034        text-indent:-9.0pt;}
1035@list l1:level4
1036        {mso-level-tab-stop:none;
1037        mso-level-number-position:left;
1038        text-indent:-.25in;}
1039@list l1:level5
1040        {mso-level-number-format:alpha-lower;
1041        mso-level-tab-stop:none;
1042        mso-level-number-position:left;
1043        text-indent:-.25in;}
1044@list l1:level6
1045        {mso-level-number-format:roman-lower;
1046        mso-level-tab-stop:none;
1047        mso-level-number-position:right;
1048        text-indent:-9.0pt;}
1049@list l1:level7
1050        {mso-level-tab-stop:none;
1051        mso-level-number-position:left;
1052        text-indent:-.25in;}
1053@list l1:level8
1054        {mso-level-number-format:alpha-lower;
1055        mso-level-tab-stop:none;
1056        mso-level-number-position:left;
1057        text-indent:-.25in;}
1058@list l1:level9
1059        {mso-level-number-format:roman-lower;
1060        mso-level-tab-stop:none;
1061        mso-level-number-position:right;
1062        text-indent:-9.0pt;}
1063@list l2
1064        {mso-list-id:321734847;
1065        mso-list-type:hybrid;
1066        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1067@list l2:level1
1068        {mso-level-tab-stop:none;
1069        mso-level-number-position:left;
1070        text-indent:-.25in;}
1071@list l2:level2
1072        {mso-level-number-format:alpha-lower;
1073        mso-level-tab-stop:none;
1074        mso-level-number-position:left;
1075        text-indent:-.25in;}
1076@list l2:level3
1077        {mso-level-number-format:roman-lower;
1078        mso-level-tab-stop:none;
1079        mso-level-number-position:right;
1080        text-indent:-9.0pt;}
1081@list l2:level4
1082        {mso-level-tab-stop:none;
1083        mso-level-number-position:left;
1084        text-indent:-.25in;}
1085@list l2:level5
1086        {mso-level-number-format:alpha-lower;
1087        mso-level-tab-stop:none;
1088        mso-level-number-position:left;
1089        text-indent:-.25in;}
1090@list l2:level6
1091        {mso-level-number-format:roman-lower;
1092        mso-level-tab-stop:none;
1093        mso-level-number-position:right;
1094        text-indent:-9.0pt;}
1095@list l2:level7
1096        {mso-level-tab-stop:none;
1097        mso-level-number-position:left;
1098        text-indent:-.25in;}
1099@list l2:level8
1100        {mso-level-number-format:alpha-lower;
1101        mso-level-tab-stop:none;
1102        mso-level-number-position:left;
1103        text-indent:-.25in;}
1104@list l2:level9
1105        {mso-level-number-format:roman-lower;
1106        mso-level-tab-stop:none;
1107        mso-level-number-position:right;
1108        text-indent:-9.0pt;}
1109@list l3
1110        {mso-list-id:375742000;
1111        mso-list-type:hybrid;
1112        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1113@list l3:level1
1114        {mso-level-tab-stop:none;
1115        mso-level-number-position:left;
1116        text-indent:-.25in;}
1117@list l3:level2
1118        {mso-level-number-format:alpha-lower;
1119        mso-level-tab-stop:none;
1120        mso-level-number-position:left;
1121        text-indent:-.25in;}
1122@list l3:level3
1123        {mso-level-number-format:roman-lower;
1124        mso-level-tab-stop:none;
1125        mso-level-number-position:right;
1126        text-indent:-9.0pt;}
1127@list l3:level4
1128        {mso-level-tab-stop:none;
1129        mso-level-number-position:left;
1130        text-indent:-.25in;}
1131@list l3:level5
1132        {mso-level-number-format:alpha-lower;
1133        mso-level-tab-stop:none;
1134        mso-level-number-position:left;
1135        text-indent:-.25in;}
1136@list l3:level6
1137        {mso-level-number-format:roman-lower;
1138        mso-level-tab-stop:none;
1139        mso-level-number-position:right;
1140        text-indent:-9.0pt;}
1141@list l3:level7
1142        {mso-level-tab-stop:none;
1143        mso-level-number-position:left;
1144        text-indent:-.25in;}
1145@list l3:level8
1146        {mso-level-number-format:alpha-lower;
1147        mso-level-tab-stop:none;
1148        mso-level-number-position:left;
1149        text-indent:-.25in;}
1150@list l3:level9
1151        {mso-level-number-format:roman-lower;
1152        mso-level-tab-stop:none;
1153        mso-level-number-position:right;
1154        text-indent:-9.0pt;}
1155@list l4
1156        {mso-list-id:931935216;
1157        mso-list-type:hybrid;
1158        mso-list-template-ids:-1849530802 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1159@list l4:level1
1160        {mso-level-tab-stop:none;
1161        mso-level-number-position:left;
1162        margin-left:.75in;
1163        text-indent:-.25in;}
1164@list l4:level2
1165        {mso-level-number-format:alpha-lower;
1166        mso-level-tab-stop:none;
1167        mso-level-number-position:left;
1168        margin-left:1.25in;
1169        text-indent:-.25in;}
1170@list l4:level3
1171        {mso-level-number-format:roman-lower;
1172        mso-level-tab-stop:none;
1173        mso-level-number-position:right;
1174        margin-left:1.75in;
1175        text-indent:-9.0pt;}
1176@list l4:level4
1177        {mso-level-tab-stop:none;
1178        mso-level-number-position:left;
1179        margin-left:2.25in;
1180        text-indent:-.25in;}
1181@list l4:level5
1182        {mso-level-number-format:alpha-lower;
1183        mso-level-tab-stop:none;
1184        mso-level-number-position:left;
1185        margin-left:2.75in;
1186        text-indent:-.25in;}
1187@list l4:level6
1188        {mso-level-number-format:roman-lower;
1189        mso-level-tab-stop:none;
1190        mso-level-number-position:right;
1191        margin-left:3.25in;
1192        text-indent:-9.0pt;}
1193@list l4:level7
1194        {mso-level-tab-stop:none;
1195        mso-level-number-position:left;
1196        margin-left:3.75in;
1197        text-indent:-.25in;}
1198@list l4:level8
1199        {mso-level-number-format:alpha-lower;
1200        mso-level-tab-stop:none;
1201        mso-level-number-position:left;
1202        margin-left:4.25in;
1203        text-indent:-.25in;}
1204@list l4:level9
1205        {mso-level-number-format:roman-lower;
1206        mso-level-tab-stop:none;
1207        mso-level-number-position:right;
1208        margin-left:4.75in;
1209        text-indent:-9.0pt;}
1210@list l5
1211        {mso-list-id:1447852064;
1212        mso-list-type:hybrid;
1213        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1214@list l5:level1
1215        {mso-level-tab-stop:none;
1216        mso-level-number-position:left;
1217        text-indent:-.25in;}
1218@list l5:level2
1219        {mso-level-number-format:alpha-lower;
1220        mso-level-tab-stop:none;
1221        mso-level-number-position:left;
1222        text-indent:-.25in;}
1223@list l5:level3
1224        {mso-level-number-format:roman-lower;
1225        mso-level-tab-stop:none;
1226        mso-level-number-position:right;
1227        text-indent:-9.0pt;}
1228@list l5:level4
1229        {mso-level-tab-stop:none;
1230        mso-level-number-position:left;
1231        text-indent:-.25in;}
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1371<![endif]-->
1372<meta name=Title content="">
1373<meta name=Keywords content="">
1374<!--[if gte mso 9]><xml>
1375 <o:shapedefaults v:ext="edit" spidmax="1027"/>
1376</xml><![endif]--><!--[if gte mso 9]><xml>
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1381
1382<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1383
1384<div class=WordSection1>
1385
1386<h1><span style='font-size:24.0pt'>Sequential refinement of multiple datasets –
1387CuCr<sub>2</sub>O<sub>4</sub> from 7K to 300K<o:p></o:p></span></h1>
1388
1389<P><B>A video version of this tutorial is available at
1390<A href="https://anl.box.com/v/SequentialTutorial" target="_blank">
1391https://anl.box.com/v/SequentialTutorial</A></B></P>
1392 
1393<p class=MsoNormal>Sequential refinement is a way to fit a series of datasets
1394with a set of closely related models that evolve over the course of the
1395measurements.<span style='mso-spacerun:yes'>  </span>Sequential refinements can
1396be performed in three different ways: </p>
1397
1398<p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto;
1399text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1400style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1401style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>with
1402differing starting parameters for each histogram</p>
1403
1404<p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space:
1405auto;text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1406style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1407style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>with
1408the same starting parameters for each histogram</p>
1409
1410<p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto;
1411text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1412style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1413style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>where
1414the resulting parameters after refinement with a histogram are used as the
1415starting point for the next histogram.</p>
1416
1417<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1418
1419<p class=MsoNormal>In this example, we will fit a temperature series. Note that
1420it is also possible to fit a temperature series as a combined refinement and,
1421as will be seen, one can still deal with thermal expansion (using the
1422Hydrostatic/Elastic strain terms), but a combined refinement would average the
1423atomic parameters across all temperatures. A sequential refinement allows each
1424data set to determine the atomic parameters; their variation with temperature
1425might be of interest.</p>
1426
1427<p class=MsoNormal>This example assumes that one is already familiar with use
1428of GSAS-II for simple refinements. <span style='mso-bidi-font-size:12.0pt;
1429mso-fareast-font-family:"Times New Roman";mso-fareast-language:EN-US'>Note that
1430menu entries are listed in bold face below as </span><b style='mso-bidi-font-weight:
1431normal'><span style='mso-bidi-font-size:12.0pt;font-family:"Calibri",sans-serif;
1432mso-fareast-font-family:"Times New Roman";mso-fareast-language:EN-US'>Help/About
1433GSAS-II</span></b><span style='mso-bidi-font-size:12.0pt;mso-fareast-font-family:
1434"Times New Roman";mso-fareast-language:EN-US'>, which lists first the name of
1435the menu (here </span><b style='mso-bidi-font-weight:normal'><span
1436style='mso-bidi-font-size:12.0pt;font-family:"Calibri",sans-serif;mso-fareast-font-family:
1437"Times New Roman";mso-fareast-language:EN-US'>Help</span></b><span
1438style='mso-bidi-font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
1439mso-fareast-language:EN-US'>) and second the name of the entry in the menu
1440(here </span><b style='mso-bidi-font-weight:normal'><span style='mso-bidi-font-size:
144112.0pt;font-family:"Calibri",sans-serif;mso-fareast-font-family:"Times New Roman";
1442mso-fareast-language:EN-US'>About GSAS-II</span></b><span style='mso-bidi-font-size:
144312.0pt;mso-fareast-font-family:"Times New Roman";mso-fareast-language:EN-US'>).</span>If
1444you have not done so already, start GSAS-II. </p>
1445
1446<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1447
1448<h1>Step 1: Fit a single temperature. </h1>
1449
1450<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1451
1452<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1453style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1454style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1455the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1456mso-hansi-theme-font:major-latin'>Import/Phase/from CIF file menu item</span></b>
1457to read the phase information </p>
1458
1459<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1460
1461<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1462style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1463style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>In
1464the file browser dialog window that is created, <span style='mso-bidi-font-weight:
1465bold'>change the file type from<b> “</b></span><b><span style='font-family:
1466"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1467major-latin'>CIF file</span>” </b><span style='mso-bidi-font-weight:bold'>to<b>
1468“</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1469major-latin;mso-hansi-theme-font:major-latin'>zip archive</span>”</b> and <span
1470style='mso-bidi-font-weight:bold'>select<b> </b>the<b> </b></span><b><span
1471style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1472mso-hansi-theme-font:major-latin'>SeqTut.zip</span> </b><span style='mso-bidi-font-weight:
1473bold'>file</span> (change the file directory to <b style='mso-bidi-font-weight:
1474normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1475major-latin;mso-hansi-theme-font:major-latin'>SeqRefine/data</span></b>).
1476Another dialog window will be created showing all the files in the zip archive.
1477To simplify the view to only show the phase files, type “<b style='mso-bidi-font-weight:
1478normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1479major-latin;mso-hansi-theme-font:major-latin'>cif</span></b>” (or “<b
1480style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1481mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CIF</span></b>”
1482– case is ignored) into the filter. <span style='mso-bidi-font-weight:bold'>Select
1483the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1484major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4.cif</span> </b><span
1485style='mso-bidi-font-weight:bold'>and the<b> </b></span><b><span
1486style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1487mso-hansi-theme-font:major-latin'>CuO.cif</span> </b><span style='mso-bidi-font-weight:
1488bold'>input files. Press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1489mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.
1490</p>
1491
1492<p class=MsoListParagraphCxSpMiddle>(Note that if files CuCr2O4.cif or the
1493CuO.cif already exist, you will be asked to OK overwriting them.)</p>
1494
1495<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1496
1497<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1498style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1499style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>You
1500will be asked sequentially for the name for each phase. The defaults (<b
1501style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1502mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>
1503and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1504mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>)
1505are fine, so <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1506major-latin;mso-hansi-theme-font:major-latin'>OK</span> </b><span
1507style='mso-bidi-font-weight:bold'>can be pressed for each question</span>.<span
1508style='mso-spacerun:yes'>  </span></p>
1509
1510<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1511
1512<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1513style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1514style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1515style='mso-spacerun:yes'> </span>Read in the ~7 K dataset (<b style='mso-bidi-font-weight:
1516normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1517major-latin;mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b>) using <b><span
1518style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1519mso-hansi-theme-font:major-latin'>Import/Powder Data/from GSAS powder data file</span></b>
1520to open a file browser. Again <span style='mso-bidi-font-weight:bold'>select<b>
1521“</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1522major-latin;mso-hansi-theme-font:major-latin'>zip archive</span>” </b><span
1523style='mso-bidi-font-weight:bold'>and the<b> </b></span><b><span
1524style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1525mso-hansi-theme-font:major-latin'>SeqTut.zip</span> </b><span style='mso-bidi-font-weight:
1526bold'>file<b>. </b>Select file<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1527mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b>
1528(use of the filter can again be helpful) and <span style='mso-bidi-font-weight:
1529bold'>press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1530mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.
1531</p>
1532
1533<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1534mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype id="_x0000_t75" coordsize="21600,21600"
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1536 stroked="f">
1537 <v:stroke joinstyle="miter"/>
1538 <v:formulas>
1539  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1540  <v:f eqn="sum @0 1 0"/>
1541  <v:f eqn="sum 0 0 @1"/>
1542  <v:f eqn="prod @2 1 2"/>
1543  <v:f eqn="prod @3 21600 pixelWidth"/>
1544  <v:f eqn="prod @3 21600 pixelHeight"/>
1545  <v:f eqn="sum @0 0 1"/>
1546  <v:f eqn="prod @6 1 2"/>
1547  <v:f eqn="prod @7 21600 pixelWidth"/>
1548  <v:f eqn="sum @8 21600 0"/>
1549  <v:f eqn="prod @7 21600 pixelHeight"/>
1550  <v:f eqn="sum @10 21600 0"/>
1551 </v:formulas>
1552 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1553 <o:lock v:ext="edit" aspectratio="t"/>
1554</v:shapetype><v:shape id="Picture_x0020_54" o:spid="_x0000_i1059" type="#_x0000_t75"
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1556 <v:imagedata src="SequentialTutorial_files/image001.png" o:title=""/>
1557</v:shape><![endif]--><![if !vml]><img width=437 height=347
1558src="SequentialTutorial_files/image001.png" v:shapes="Picture_x0020_54"><![endif]></span></p>
1559
1560<p class=MsoListParagraphCxSpMiddle>You will be shown the first few lines from
1561the file. Confirm that the selected file is correct by <span style='mso-bidi-font-weight:
1562bold'>pressing<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1563mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span>.</b>
1564</p>
1565
1566<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1567mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_55" o:spid="_x0000_i1058"
1568 type="#_x0000_t75" style='width:274.5pt;height:174.75pt;visibility:visible;
1569 mso-wrap-style:square'>
1570 <v:imagedata src="SequentialTutorial_files/image002.png" o:title=""/>
1571</v:shape><![endif]--><![if !vml]><img width=366 height=233
1572src="SequentialTutorial_files/image002.png" v:shapes="Picture_x0020_55"><![endif]></span></p>
1573
1574<p class=MsoListParagraphCxSpMiddle>Note that the instrument parameter file
1575with the matching name (<b style='mso-bidi-font-weight:normal'><span
1576style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1577mso-hansi-theme-font:major-latin'>OH_00.prm</span></b>) is read automatically. </p>
1578
1579<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1580
1581<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1582style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1583style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Map
1584the phases to the data: After reading in the dataset, a window used to select
1585phases is shown.</p>
1586
1587<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
1588style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1589 id="Picture_x0020_56" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:217.5pt;
1590 height:228.75pt;visibility:visible;mso-wrap-style:square'>
1591 <v:imagedata src="SequentialTutorial_files/image003.png" o:title=""/>
1592</v:shape><![endif]--><![if !vml]><img width=290 height=305
1593src="SequentialTutorial_files/image003.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
1594
1595<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Select
1596both phases and press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1597mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span>.</b><span
1598style='mso-spacerun:yes'>  </span></p>
1599
1600<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1601
1602<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1603
1604<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1605style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
1606style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>We
1607want to fit the lattice parameters, background, and a phase fraction
1608initially.<span style='mso-spacerun:yes'>  </span>To illustrate how constraints
1609are used, we will refine both phase fractions, but constrain their sum to be
1610one. To set up the constraint, <span style='mso-bidi-font-weight:bold'>click on
1611the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1612major-latin;mso-hansi-theme-font:major-latin'>Constraints</span> </b><span
1613style='mso-bidi-font-weight:bold'>item</span> in the data tree and
1614then in the <b>Select tab</b> menu use the <b>Histogram/Phase</b> <span
1615style='mso-bidi-font-weight:bold'>menu item</span>, and then <span
1616style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span
1617style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1618mso-hansi-theme-font:major-latin'>Edit Constr./Add</span> </b><b><span
1619style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1620mso-hansi-theme-font:major-latin'>constraint equation</span></b><span
1621style='mso-bidi-font-weight:bold'> menu item<b>.</b></span></p>
1622
1623<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
1624
1625<p class=MsoListParagraphCxSpMiddle>In the next window use a <b
1626style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1627mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Filter</span></b>
1628of <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1629mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>scale</span></b>
1630to make the list shorter and then <span style='mso-bidi-font-weight:bold'>select
1631the phase fraction for the first phase<b> </b></span><b><span style='font-family:
1632"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1633major-latin'>0:0:Scale</span></b> (the second one, <b style='mso-bidi-font-weight:
1634normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1635major-latin;mso-hansi-theme-font:major-latin'>1:0:Scale</span></b><span
1636style='font-family:Courier'>,</span> would work too) </p>
1637
1638<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1639mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_57" o:spid="_x0000_i1056"
1640 type="#_x0000_t75" style='width:6in;height:188.25pt;visibility:visible;
1641 mso-wrap-style:square'>
1642 <v:imagedata src="SequentialTutorial_files/image004.png" o:title=""/>
1643</v:shape><![endif]--><![if !vml]><img width=576 height=251
1644src="SequentialTutorial_files/image062.png" v:shapes="Picture_x0020_57"><![endif]></span><span
1645style='mso-spacerun:yes'> </span></p>
1646
1647<p class=MsoListParagraphCxSpMiddle>In the next window, either <span
1648style='mso-bidi-font-weight:bold'>select the other phase fraction<b> (</b></span><b><span
1649style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1650mso-hansi-theme-font:major-latin'>1:0:Scale</span></b><b><span
1651style='font-family:Courier'>)</span></b><span style='font-family:"Cambria",serif;
1652mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> or select
1653all phases (</span><b style='mso-bidi-font-weight:normal'><span
1654style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1655mso-hansi-theme-font:major-latin'>all:0:Scale</span></b><span style='font-family:
1656"Cambria",serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>)<o:p></o:p></span></p>
1657
1658<p class=MsoListParagraphCxSpMiddle><span style='font-family:"Cambria",serif;
1659mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_58"
1660 o:spid="_x0000_i1055" type="#_x0000_t75" style='width:6in;height:174pt;
1661 visibility:visible;mso-wrap-style:square'>
1662 <v:imagedata src="SequentialTutorial_files/image006.png" o:title=""/>
1663</v:shape><![endif]--><![if !vml]><img width=576 height=232
1664src="SequentialTutorial_files/image006.png" v:shapes="Picture_x0020_58"><![endif]></span><span
1665style='font-family:"Cambria",serif'><o:p></o:p></span></p>
1666
1667<p class=MsoListParagraphCxSpMiddle>This creates the desired constraint, which
1668forces the sum to be 1. (If the desired sum was different or different
1669multipliers were desired, press the <b style='mso-bidi-font-weight:normal'><span
1670style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1671mso-hansi-theme-font:major-latin'>Edit</span></b> button for the constraint.) </p>
1672
1673<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1674mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_59" o:spid="_x0000_i1054"
1675 type="#_x0000_t75" style='width:6in;height:171pt;visibility:visible;
1676 mso-wrap-style:square'>
1677 <v:imagedata src="SequentialTutorial_files/image007.png" o:title=""/>
1678</v:shape><![endif]--><![if !vml]><img width=576 height=228
1679src="SequentialTutorial_files/image063.png" v:shapes="Picture_x0020_59"><![endif]></span></p>
1680
1681<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1682
1683<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1684style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
1685style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
1686we select the variables to refine. </p>
1687
1688<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1689
1690<p class=MsoListParagraphCxSpFirst><span style='mso-bidi-font-weight:bold'>Select
1691the first phase</span> (<b style='mso-bidi-font-weight:normal'><span
1692style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1693mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) <span style='mso-bidi-font-weight:
1694bold'>click on the </span><b><span style='font-family:"Calibri",sans-serif;
1695mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit
1696cell</span></b><span style='mso-bidi-font-weight:bold'> option</span> (on the <b
1697style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1698mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>General</span></b>
1699tab). (On a Mac you will likely need to click on the triangle to the left of
1700the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1701mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase</span></b>
1702entry to “open” the tree item). We also want to refine the phase fraction for
1703this phase, so <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1704style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1705mso-hansi-theme-font:major-latin'>Data</span> </b><span style='mso-bidi-font-weight:
1706bold'>tab </span>and <span style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span
1707style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1708mso-hansi-theme-font:major-latin'>Phase fraction</span> </b><span
1709style='mso-bidi-font-weight:bold'>box</span> to cause that to be refined.<span
1710style='mso-spacerun:yes'>  </span></p>
1711
1712<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1713mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_60" o:spid="_x0000_i1053"
1714 type="#_x0000_t75" style='width:6in;height:252.75pt;visibility:visible;
1715 mso-wrap-style:square'>
1716 <v:imagedata src="SequentialTutorial_files/image009.png" o:title=""/>
1717</v:shape><![endif]--><![if !vml]><img width=576 height=337
1718src="SequentialTutorial_files/image064.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
1719
1720<p class=MsoListParagraphCxSpMiddle>Repeat this with the second phase (<b
1721style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1722mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>),
1723by <span style='mso-bidi-font-weight:bold'>selecting it</span> in the data
1724tree. Then <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1725style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1726mso-hansi-theme-font:major-latin'>General</span> </b><span style='mso-bidi-font-weight:
1727bold'>tab</span> and on <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span
1728style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1729mso-hansi-theme-font:major-latin'>Refine unit cell</span></b> option. We also
1730want to refine the phase fraction for this phase, so <span style='mso-bidi-font-weight:
1731bold'>select the </span><b><span style='font-family:"Calibri",sans-serif;
1732mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span> </b><span
1733style='mso-bidi-font-weight:bold'>tab </span>and <span style='mso-bidi-font-weight:
1734bold'>click on the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1735mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase
1736fraction</span> </b><span style='mso-bidi-font-weight:bold'>box</span> to cause
1737that to be refined.<span style='mso-spacerun:yes'>  </span>Also <span
1738style='mso-bidi-font-weight:bold'>click on the single<b> </b></span><b><span
1739style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1740mso-hansi-theme-font:major-latin'>microstrain</span></b> (isotropic) term for
1741this second phase.</p>
1742
1743<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1744
1745<p class=MsoListParagraphCxSpMiddle>Also <span style='mso-bidi-font-weight:
1746bold'>select<b> </b>the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1747mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span>
1748</b><span style='mso-bidi-font-weight:bold'>entry</span> under <b
1749style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1750mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>PWDR
1751OH_00.fxye Bank 1</span></b> in the GSAS-II data tree (for a Mac, you will
1752likely need to click on the triangle to the left of the entry to “open” the
1753tree item.) Confirm that <b style='mso-bidi-font-weight:normal'><span
1754style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1755mso-hansi-theme-font:major-latin'>Background function</span></b> should already
1756be set as <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1757mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>chebyshev</span></b>
1758and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1759mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine</span></b>
1760flag should be checked. <span style='mso-bidi-font-weight:bold'>Change the<b> </b></span><b><span
1761style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1762mso-hansi-theme-font:major-latin'>No. coeff</span>. </b><span style='mso-bidi-font-weight:
1763bold'>to<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1764mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>6</span></b>
1765to introduce more background terms. </p>
1766
1767<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1768
1769<p class=MsoListParagraphCxSpMiddle>The histogram scale factor, on the <b
1770style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1771mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
1772Parameters</span></b> entry should already be set as refined by default, but you
1773may want to confirm this.</p>
1774
1775<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1776
1777<p class=MsoListParagraphCxSpMiddle>Finally, note that the first broad peak in
1778these data is spurious. It is known to arise from the kapton window in the
1779cryostat used for sample cooling; this was confirmed by collecting data without
1780a sample. We could model this peak, but it is easier to simply drop the data
1781below the first peak at ~5 degrees. To do this<b style='mso-bidi-font-weight:
1782normal'>, </b><span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1783style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1784mso-hansi-theme-font:major-latin'>Limits</span> </b><span style='mso-bidi-font-weight:
1785bold'>entry</span> for <b style='mso-bidi-font-weight:normal'><span
1786style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1787mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and in the <b
1788style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1789mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Tmin/New</span></b>
1790box (to lower left) <span style='mso-bidi-font-weight:bold'>change it to </span><b><span
1791style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1792mso-hansi-theme-font:major-latin'>4.5</span>.<o:p></o:p></b></p>
1793
1794<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1795
1796<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1797style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
1798style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1799style='mso-bidi-font-weight:bold'>Use the </span><b><span style='font-family:
1800"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1801major-latin'>Calculate/Refine</span></b><span style='mso-bidi-font-weight:bold'>
1802main GSAS-II menu item</span> to initiate the refinement. Since the project has
1803not been saved, you will be asked to select a name (and optionally a directory)
1804for the GSAS-II project (.gpx) file.<span style='mso-spacerun:yes'>  </span>The
1805file name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Cambria",serif;
1806mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SeqTut.gpx</span></b>
1807is assumed here. The refinement progresses quickly to a Rw of ~17%. </p>
1808
1809<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1810
1811<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1812style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span
1813style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>There
1814are several additional variables that should now be added. One should always
1815refine a sample displacement parameter (or rarely one refines a zero correction.) In this
1816case, the best choice is to <span style='mso-bidi-font-weight:bold'>add the<b> </b></span><b><span
1817style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1818mso-hansi-theme-font:major-latin'>Sample X displ.</span> </b><span
1819style='mso-bidi-font-weight:bold'>parameter</span> on the <b style='mso-bidi-font-weight:
1820normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1821major-latin;mso-hansi-theme-font:major-latin'>Sample Parameters</span></b> section
1822of histogram <b style='mso-bidi-font-weight:normal'><span style='font-family:
1823"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1824major-latin'>PWDR OH_00.fxye Bank 1</span></b>. (NB: a data range &gt;&gt;90
1825degrees is needed before the Sample Y displ. term can be included). Set the <b
1826style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1827mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
1828major-latin'>Goniometer radius</span></b> to <b style='mso-bidi-font-weight:
1829normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1830major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>1000</span></b>.
1831Note that since this instrument is very well characterized, there is no need to
1832refine any of the instrumental terms. </p>
1833
1834<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1835
1836<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1837mso-no-proof:yes'>Selecting</span><b> </b><span style='mso-bidi-font-weight:
1838bold'>the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1839mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>PWDR
1840OH_00.fxye Bank 1</span> </b><span style='mso-bidi-font-weight:bold'>entry</span>
1841shows the “Rietveld plot” and zooming in on different regions of the pattern
1842provides insight on how the fit could be improved. You can alter the view to
1843show the square root of the intensity (use the ‘<b style='mso-bidi-font-weight:
1844normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1845major-latin;mso-hansi-theme-font:major-latin'>S</span></b>’ key to toggle
1846this). The background is not well fit in the low angle range and examination
1847shows a “hump” of low-angle scattering from ~4.5 to 6 degrees. This is more
1848easily fit by adding a background peak than extra terms to the background
1849function. <span style='mso-bidi-font-weight:bold'>Select the<b> </b></span><b><span
1850style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1851mso-hansi-theme-font:major-latin'>Background </span></b><span style='mso-bidi-font-weight:
1852bold'>item</span> in histogram <b style='mso-bidi-font-weight:normal'><span
1853style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1854mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and <span
1855style='mso-bidi-font-weight:bold'>change </span><b><span style='font-family:
1856"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1857major-latin'>Peaks in Background</span> </b><span style='mso-bidi-font-weight:
1858bold'>to<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1859mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1</span>.</b><span
1860style='mso-spacerun:yes'>  </span><span style='mso-bidi-font-weight:bold'>Change
1861the<b> </b>peak position</span> (<b style='mso-bidi-font-weight:normal'><span
1862style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1863mso-hansi-theme-font:major-latin'>pos</span></b>) to the approximate peak
1864center (<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1865mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>5.25</span></b>
1866degrees) and <span style='mso-bidi-font-weight:bold'>set the intensity (</span><b><span
1867style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1868mso-hansi-theme-font:major-latin'>int</span></b><span style='mso-bidi-font-weight:
1869bold'>) and Gaussian width<b> </b>(</span><b><span style='font-family:"Calibri",sans-serif;
1870mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>sig</span></b><span
1871style='mso-bidi-font-weight:bold'>) to be refined</span>.<span
1872style='mso-spacerun:yes'>  </span><b style='mso-bidi-font-weight:normal'><i
1873style='mso-bidi-font-style:normal'><u>Important</u></i></b>: note that one must
1874click on another box to ensure that input is recorded.</p>
1875
1876<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1877mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_62" o:spid="_x0000_i1052"
1878 type="#_x0000_t75" style='width:6in;height:223.5pt;visibility:visible;
1879 mso-wrap-style:square'>
1880 <v:imagedata src="SequentialTutorial_files/image013.png" o:title=""/>
1881</v:shape><![endif]--><![if !vml]><img width=576 height=298
1882src="SequentialTutorial_files/image065.png" v:shapes="Picture_x0020_62"><![endif]></span></p>
1883
1884<p class=MsoListParagraphCxSpMiddle>Once the fit has been improved we can then
1885add the position of this peak to the fit. </p>
1886
1887<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1888
1889<p class=MsoListParagraphCxSpMiddle>While in other projects I might postpone
1890this until later, we can also start on improving the peak fit. We will do this
1891by varying the sample broadening for the major phase (since the instrumental
1892terms are very good.) <span style='mso-bidi-font-weight:bold'>Select the first
1893phase (</span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1894major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span
1895style='mso-bidi-font-weight:bold'>)</span> and its <b><span style='font-family:
1896"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1897major-latin'>Data</span> </b><span style='mso-bidi-font-weight:bold'>tab</span>,
1898<span style='mso-bidi-font-weight:bold'>click on the </span><b><span
1899style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1900mso-hansi-theme-font:major-latin'>Cryst. Size</span></b><span style='mso-bidi-font-weight:
1901bold'> and </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1902major-latin;mso-hansi-theme-font:major-latin'>microstrain</span></b><span
1903style='mso-bidi-font-weight:bold'> parameters</span> to add them to the
1904fit.<span style='mso-spacerun:yes'>  </span></p>
1905
1906<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1907
1908<p class=MsoListParagraphCxSpMiddle>There are now 20 refined parameters and a
1909repeat of the fitting (Use the Calculate/Refine menu item) causes the fit to
1910improve to a wR of &lt;16%.</p>
1911
1912<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1913
1914<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1915style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span
1916style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>We
1917can now <span style='mso-bidi-font-weight:bold'>include the position flag (</span><b><span
1918style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1919mso-hansi-theme-font:major-latin'>pos/refine</span></b><span style='mso-bidi-font-weight:
1920bold'>) for the background peak</span> in the refinement. Do this at the <b
1921style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1922mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span></b>
1923item, as before. Be sure to click on some other box after clicking on the
1924refine flag, so that the setting is recorded. </p>
1925
1926<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1927
1928<p class=MsoListParagraphCxSpMiddle>Close examination of the pattern shows that
1929the peak widths are still not as well fit as desired. Since strain broadening
1930seems more significant that sample broadening, we could use an anisotropic
1931strain model. Rather than choosing the relatively complex generalized model, we
1932can introduce only two terms with the uniaxial model.<span
1933style='mso-spacerun:yes'>  </span>Trial and error will show that the 010
1934direction works best. Click on the first phase (<b style='mso-bidi-font-weight:
1935normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1936major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) and <b
1937style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1938mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
1939tab and <span style='mso-bidi-font-weight:bold'>select<b> </b></span><b><span
1940style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1941mso-hansi-theme-font:major-latin'>uniaxial</span></b> for the <b
1942style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1943mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Mustrain
1944model</span></b> and <span style='mso-bidi-font-weight:bold'>use<b> </b></span><b><span
1945style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1946mso-hansi-theme-font:major-latin'>0 1 0</span> </b><span style='mso-bidi-font-weight:
1947bold'>for the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1948mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Unique axis</span></b><b
1949style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1950mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>, HKL</span></b>
1951. <span style='mso-bidi-font-weight:bold'>Select refinement for both </span><b><span
1952style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1953mso-hansi-theme-font:major-latin'>Equatorial</span></b><span style='mso-bidi-font-weight:
1954bold'> and </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1955major-latin;mso-hansi-theme-font:major-latin'>Axial mustrain</span>.</b> </p>
1956
1957<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1958
1959<p class=MsoListParagraphCxSpMiddle>Repeating the refinement causes the wR to
1960drop to ~14%. Clicking on the <b style='mso-bidi-font-weight:normal'><span
1961style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1962mso-hansi-theme-font:major-latin'>Covariance</span></b> data tree item shows
1963that the goodness of fit (GOF) is 1.08 (corresponding to a reduced <b
1964style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
1965color:black'>&#967;</span></b><sup>2</sup> of 1.2) with 23 refined parameters.
1966While atomic parameters could now be refined, as shown in the plot, this is
1967clearly a good enough place to start refinement with all the datasets. </p>
1968
1969<p class=MsoListParagraphCxSpLast><span style='mso-fareast-language:EN-US;
1970mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_63" o:spid="_x0000_i1051"
1971 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
1972 mso-wrap-style:square'>
1973 <v:imagedata src="SequentialTutorial_files/image015.png" o:title=""/>
1974</v:shape><![endif]--><![if !vml]><img width=576 height=494
1975src="SequentialTutorial_files/image066.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
1976
1977<h1>Step 2: Prepare for sequential fit. </h1>
1978
1979<p class=MsoListParagraph><o:p>&nbsp;</o:p></p>
1980
1981<p class=MsoNormal>There is one significant difference between fitting a
1982sequence of datasets versus fitting a single data set. Rather than fitting
1983lattice constants (for which there will be only one set for each phase in the
1984entire refinement), we will use the Hydrostatic/Elastic strain terms
1985(parameters &lt;p&gt;:&lt;h&gt;:Dxx) to treat the change in lattice parameters.
1986These items describe the change in lattice parameters and appear in the Phase
1987Data tab, where there is a set for each histogram assigned to the phase. We
1988will make a switch to use this for the current dataset, in preparation for the
1989sequential refinement with all datasets. </p>
1990
1991<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1992
1993<p class=MsoNormal>Also at this point we will temporarily remove variables that
1994could make the fit diverge as the lattice constants shift. As an example, when
1995initially fitting a model with peaks that overlap with the observed peaks, but
1996not very well, the fit might be improved by a change in the phase fractions
1997(that might eliminate our impurity CuO phase) or make peaks quite a bit broader
1998than appropriate, these changes are improbable and could result in a model that
1999is less correct than the starting point but still be a local LS minimum. In
2000such cases the best-fit model may never be found. Accordingly, we will turn off
2001refinement of all parameters except those that determine peak positions (the
2002Dxx terms) and the overall scale factor. We might include the background terms
2003since they are unlikely to affect convergence. </p>
2004
2005<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
2006
2007<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2008style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2009style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2010style='mso-bidi-font-weight:bold'>Select the first phase<b> (</b></span><b><span
2011style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2012mso-hansi-theme-font:major-latin'>CuCr2O4</span>) </b><span style='mso-bidi-font-weight:
2013bold'>and on the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
2014mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>General</span>
2015</b><span style='mso-bidi-font-weight:bold'>tab</span>, click on the <b
2016style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2017mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit
2018cell</span></b> option to <span style='mso-bidi-font-weight:bold'>turn off
2019refinement</span>. </p>
2020
2021<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2022style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2023 id="Picture_x0020_64" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:6in;
2024 height:164.25pt;visibility:visible;mso-wrap-style:square'>
2025 <v:imagedata src="SequentialTutorial_files/image017.png" o:title=""/>
2026</v:shape><![endif]--><![if !vml]><img width=576 height=219
2027src="SequentialTutorial_files/image067.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
2028
2029<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2030
2031<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2032style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2033style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>On
2034the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2035mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
2036tab, select <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span
2037style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2038mso-hansi-theme-font:major-latin'>D11</span></b><span style='mso-bidi-font-weight:
2039bold'>, </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2040major-latin;mso-hansi-theme-font:major-latin'>D22</span></b><span
2041style='mso-bidi-font-weight:bold'> and </span><b><span style='font-family:"Calibri",sans-serif;
2042mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D33</span></b><span
2043style='mso-bidi-font-weight:bold'> terms</span> to refine the lattice strain
2044terms. While here, to simplify convergence for the sequential refinement, where
2045lattice constants change significantly, <B>turn
2046off</B> the refinement of the <b>three size and mustrain terms and the phase fraction</b>.
2047The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2048mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
2049window should look something like</p>
2050
2051<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2052style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2053 id="Picture_x0020_65" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:6in;
2054 height:346.5pt;visibility:visible;mso-wrap-style:square'>
2055 <v:imagedata src="SequentialTutorial_files/image019.png" o:title=""/>
2056</v:shape><![endif]--><![if !vml]><img width=576 height=462
2057src="SequentialTutorial_files/image068.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
2058
2059<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2060
2061<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2062style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2063style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2064style='mso-bidi-font-weight:bold'>Click on the second phase</span> (<b
2065style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2066mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>)
2067and on the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2068major-latin;mso-hansi-theme-font:major-latin'>General</span></b><span
2069style='mso-bidi-font-weight:bold'> tab</span>, click on the <b><span
2070style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2071mso-hansi-theme-font:major-latin'>Refine unit cell</span></b><span
2072style='mso-bidi-font-weight:bold'> option</span> to turn off refinement. </p>
2073
2074<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2075
2076<p class=MsoListParagraphCxSpMiddle>On the <b><span style='font-family:"Calibri",sans-serif;
2077mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span
2078style='mso-bidi-font-weight:bold'> tab</span> for CuO, <span style='mso-bidi-font-weight:
2079bold'>click on the </span><b><span style='font-family:"Calibri",sans-serif;
2080mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D11</span></b><span
2081style='mso-bidi-font-weight:bold'>, </span><b><span style='font-family:"Calibri",sans-serif;
2082mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D22</span></b><span
2083style='mso-bidi-font-weight:bold'>, and </span><b><span style='font-family:
2084"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2085major-latin'>D33</span></b><span style='mso-bidi-font-weight:bold'> terms</span>
2086to refine the lattice strain terms and <span style='mso-bidi-font-weight:bold'>turn
2087off refinement of the phase fraction</span>.<span style='mso-spacerun:yes'> 
2088</span>We could refine the <b style='mso-bidi-font-weight:normal'><span
2089style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2090mso-hansi-theme-font:major-latin'>D13</span></b> term (which corresponds to the
2091CuO &#946;* angle), but we do not expect this to change much and expect the
2092refinement to be relatively insensitive to this, due to the small number of CuO
2093peaks that are in the pattern.)</p>
2094
2095<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2096
2097<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2098mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_66" o:spid="_x0000_i1048"
2099 type="#_x0000_t75" style='width:6in;height:303pt;visibility:visible;
2100 mso-wrap-style:square'>
2101 <v:imagedata src="SequentialTutorial_files/image021.png" o:title=""/>
2102</v:shape><![endif]--><![if !vml]><img width=576 height=404
2103src="SequentialTutorial_files/image069.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
2104
2105<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2106
2107<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2108style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2109style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Also
2110at this stage, <span style='mso-bidi-font-weight:bold'>turn off the all the
2111background refinement terms</span> by clicking on <b style='mso-bidi-font-weight:
2112normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2113major-latin;mso-hansi-theme-font:major-latin'>Background</span></b> on the
2114histogram tree item and removing checks from all items (be sure to click
2115elsewhere in the window before going on to the next step.) </p>
2116
2117<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2118
2119<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2120mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_67" o:spid="_x0000_i1047"
2121 type="#_x0000_t75" style='width:6in;height:211.5pt;visibility:visible;
2122 mso-wrap-style:square'>
2123 <v:imagedata src="SequentialTutorial_files/image023.png" o:title=""/>
2124</v:shape><![endif]--><![if !vml]><img width=576 height=282
2125src="SequentialTutorial_files/image070.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
2126
2127<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2128
2129<p class=MsoListParagraphCxSpMiddle>Likewise, for the histogram Sample
2130Parameters, <span style='mso-bidi-font-weight:bold'>turn off the<b> </b></span><b><span
2131style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2132mso-hansi-theme-font:major-latin'>Sample X displ.</span> </b><span
2133style='mso-bidi-font-weight:bold'>parameter</span> by clicking on the <b
2134style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2135mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
2136Parameters</span></b> item in the histogram entries.</p>
2137
2138<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2139mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_68" o:spid="_x0000_i1046"
2140 type="#_x0000_t75" style='width:6in;height:285.75pt;visibility:visible;
2141 mso-wrap-style:square'>
2142 <v:imagedata src="SequentialTutorial_files/image025.png" o:title=""/>
2143</v:shape><![endif]--><![if !vml]><img width=576 height=381
2144src="SequentialTutorial_files/image025.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
2145
2146<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2147style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2148style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
2149can confirm that the number of parameters is now 7 (3 Dxx terms for phase 1, 3
2150Dxx terms for phase 2 and a scale factor.) If the refinement is repeated, the
2151fit quality does not change, since these parameters are completely equivalent
2152to the previous. There may result in very small non-zero values for the Dxx
2153parameters, but these are much smaller than their uncertainties and are thus
2154within noise of zero. </p>
2155
2156<h1>Step 3: Import the remaining datasets and duplicate information across
2157histograms.</h1>
2158
2159<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2160
2161<p class=MsoNormal>In this step we bring in the remaining data, duplicate the
2162histogram parameters as well as the phase/histogram parameters and set up to
2163perform a sequential fit. </p>
2164
2165<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2166
2167<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo8'><![if !supportLists]><span
2168style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2169style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
2170remaining datasets are read <span style='mso-bidi-font-weight:bold'>using<b> </b></span><b><span
2171style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2172mso-hansi-theme-font:major-latin'>Import/Powder Data/from GSAS powder data file</span></b>
2173to open a file browser. Again <span style='mso-bidi-font-weight:bold'>select<b>
2174</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2175major-latin;mso-hansi-theme-font:major-latin'>zip archive</span> </b><span
2176style='mso-bidi-font-weight:bold'>and the downloaded<b> </b></span><b><span
2177style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2178mso-hansi-theme-font:major-latin'>SeqTut.zip</span></b> file. <span
2179style='mso-bidi-font-weight:bold'>Select all the .</span><b><span
2180style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2181mso-hansi-theme-font:major-latin'>fxye</span></b><span style='mso-bidi-font-weight:
2182bold'> files</span> except <b style='mso-bidi-font-weight:normal'><span
2183style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2184mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b> (use of the filter can
2185again be helpful to show just the data file; press <b style='mso-bidi-font-weight:
2186normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2187major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b> and then
2188unselect the one unneeded file). </p>
2189
2190<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2191mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_69" o:spid="_x0000_i1045"
2192 type="#_x0000_t75" style='width:327pt;height:318pt;visibility:visible;
2193 mso-wrap-style:square'>
2194 <v:imagedata src="SequentialTutorial_files/image026.png" o:title=""/>
2195</v:shape><![endif]--><![if !vml]><img width=436 height=424
2196src="SequentialTutorial_files/image026.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
2197
2198<p class=MsoListParagraphCxSpMiddle>This time one must <span style='mso-bidi-font-weight:
2199bold'>select the instrument parameter file</span>. </p>
2200
2201<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2202mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_70" o:spid="_x0000_i1044"
2203 type="#_x0000_t75" style='width:6in;height:221.25pt;visibility:visible;
2204 mso-wrap-style:square'>
2205 <v:imagedata src="SequentialTutorial_files/image027.png" o:title=""/>
2206</v:shape><![endif]--><![if !vml]><img width=576 height=295
2207src="SequentialTutorial_files/image071.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
2208
2209<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2210
2211<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Set
2212all data sets to use the two phases</span>, as before in step 1 #6. </p>
2213
2214<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2215
2216<p class=MsoListParagraphCxSpMiddle>Note that the files must be read in in the
2217sequence they will be processed. This is not an issue here, but for some
2218sequential refinements, one may need to use multiple Import operations to read
2219the files in the desired order or rename files so they are listed in the
2220correct order in the file browser. </p>
2221
2222<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2223
2224<p class=MsoListParagraphCxSpMiddle>Optional: Note that the default graphics
2225mode is to display the last dataset read in.<span style='mso-spacerun:yes'> 
2226</span>If you want to see the entire ensemble of data sets, click on the main
2227entry for any of the datasets (for example <b style='mso-bidi-font-weight:normal'><span
2228style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2229mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b>), click on
2230the frame of the plot window and press the “<b style='mso-bidi-font-weight:
2231normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2232major-latin;mso-hansi-theme-font:major-latin'>m</span></b>” key.<span
2233style='mso-spacerun:yes'>  </span>(Alternately, press the “<b style='mso-bidi-font-weight:
2234normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2235major-latin;mso-hansi-theme-font:major-latin'>K</span></b>” icon from the list
2236at the bottom of plot, between the “floppy disk” and “question mark” icons and
2237then select “<b style='mso-bidi-font-weight:normal'><span style='font-family:
2238"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2239major-latin'>m: toggle multidata plot</span></b>” from the pop-up window). The
2240‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2241mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>U</span></b>’,
2242’<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2243mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’,
2244’<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2245mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>R</span></b>’
2246&amp; ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2247mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>L</span></b>’
2248keys control the appearance of a ‘waterfall plot’. </p>
2249
2250<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2251mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_71" o:spid="_x0000_i1043"
2252 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2253 mso-wrap-style:square'>
2254 <v:imagedata src="SequentialTutorial_files/image029.png" o:title=""/>
2255</v:shape><![endif]--><![if !vml]><img width=576 height=494
2256src="SequentialTutorial_files/image072.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
2257
2258<p class=MsoListParagraphCxSpMiddle>You can then select the ‘<b
2259style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2260mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>C</span></b>’
2261key for a contour plot of all the data; use ‘<b style='mso-bidi-font-weight:
2262normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2263major-latin;mso-hansi-theme-font:major-latin'>U</span></b>’ and ‘<b
2264style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2265mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’
2266keys to change the contrast.</p>
2267
2268<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2269mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_72" o:spid="_x0000_i1042"
2270 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2271 mso-wrap-style:square'>
2272 <v:imagedata src="SequentialTutorial_files/image031.png" o:title=""/>
2273</v:shape><![endif]--><![if !vml]><img width=576 height=494
2274src="SequentialTutorial_files/image073.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
2275
2276<p class=MsoListParagraphCxSpLast>I’ve use ‘<b style='mso-bidi-font-weight:
2277normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2278major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’ to increase the
2279contrast &amp; zoomed in to a location that shows the effect of temperature on
2280the peak positions.</p>
2281
2282<h1>Step 4: Import the remaining datasets and duplicate information across
2283histograms.</h1>
2284
2285<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2286
2287<p class=MsoNormal>In this step we bring in the remaining data, duplicate the histogram
2288parameters as well as the phase/histogram parameters and set up to perform a
2289sequential fit. </p>
2290
2291<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2292
2293<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2294style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2295style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Copy
2296the histogram parameters from the first histogram to the new ones: <span
2297style='mso-bidi-font-weight:bold'>Select the original </span><b><span
2298style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2299mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b><span
2300style='mso-bidi-font-weight:bold'> entry</span>. Use menu command <b><span
2301style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2302mso-hansi-theme-font:major-latin'>Commands/Copy params</span></b>. </p>
2303
2304<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2305
2306<p class=MsoListParagraphCxSpMiddle>This causes a dialog box where the sections
2307to be copied are selected. </p>
2308
2309<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2310mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_73" o:spid="_x0000_i1041"
2311 type="#_x0000_t75" style='width:179.25pt;height:241.5pt;visibility:visible;
2312 mso-wrap-style:square'>
2313 <v:imagedata src="SequentialTutorial_files/image033.png" o:title=""/>
2314</v:shape><![endif]--><![if !vml]><img width=239 height=322
2315src="SequentialTutorial_files/image033.png" v:shapes="Picture_x0020_73"><![endif]></span></p>
2316
2317<p class=MsoListParagraphCxSpMiddle>We need to duplicate the <b
2318style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2319mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Limits</span></b>,
2320<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2321mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span></b>
2322and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2323mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
2324Parameters</span></b> between all histograms. The <b style='mso-bidi-font-weight:
2325normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2326major-latin;mso-hansi-theme-font:major-latin'>Instrument Parameters</span></b>
2327have not been changed in this exercise and are all read from the same
2328instrument parameter file, but there is no harm in copying them, so the default
2329entries do not need to be changed. <span style='mso-bidi-font-weight:bold'>Press<b>
2330</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2331major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>. Note that all
2332parameters are copied except measurement information such as setting angles,
2333temperature, etc. </p>
2334
2335<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2336
2337<p class=MsoListParagraphCxSpMiddle>An additional dialog window is shown which
2338asks which histograms should receive the parameters. <span style='mso-bidi-font-weight:
2339bold'>Press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
2340mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b><span
2341style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2342mso-hansi-theme-font:major-latin'> </span>to select all remaining histograms
2343and then <span style='mso-bidi-font-weight:bold'>press<b> </b></span><b><span
2344style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2345mso-hansi-theme-font:major-latin'>OK</span>.</b> </p>
2346
2347<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2348
2349<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2350mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_74" o:spid="_x0000_i1040"
2351 type="#_x0000_t75" style='width:203.25pt;height:318pt;visibility:visible;
2352 mso-wrap-style:square'>
2353 <v:imagedata src="SequentialTutorial_files/image034.png" o:title=""/>
2354</v:shape><![endif]--><![if !vml]><img width=271 height=424
2355src="SequentialTutorial_files/image034.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
2356
2357<p class=MsoListParagraphCxSpLast>That the copy has been performed can be
2358demonstrated by examining any of the other histogram plots (e.g. to see the
2359changed lower limit), etc. Next we need to copy the Phase/Histogram parameters
2360within each phase. </p>
2361
2362<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2363
2364<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2365style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2366style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2367style='mso-bidi-font-weight:bold'>Select the first phase</span> (<b
2368style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2369mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>)
2370and its <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2371major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span
2372style='mso-bidi-font-weight:bold'> tab</span>. Then do <b style='mso-bidi-font-weight:
2373normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2374major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit
2375Phase/</span></b><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2376major-latin;mso-hansi-theme-font:major-latin'>Copy data</span></b></p>
2377
2378<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2379style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2380 id="Picture_x0020_75" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:250.5pt;
2381 height:318pt;visibility:visible;mso-wrap-style:square'>
2382 <v:imagedata src="SequentialTutorial_files/image035.png" o:title=""/>
2383</v:shape><![endif]--><![if !vml]><img width=334 height=424
2384src="SequentialTutorial_files/image035.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
2385
2386<p class=MsoListParagraphCxSpMiddle>a dialog window appears to select where to
2387copy the parameters. Press the <b><span style='font-family:"Calibri",sans-serif;
2388mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b>
2389button and then <span style='mso-bidi-font-weight:bold'>press<b> </b></span><b><span
2390style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2391mso-hansi-theme-font:major-latin'>OK</span></b>.</p>
2392
2393<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2394
2395<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2396style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2397style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2398style='mso-bidi-font-weight:bold'>Copy the Phase/Histogram parameters within
2399the second phase</span> by clicking on it (<b style='mso-bidi-font-weight:normal'><span
2400style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2401mso-hansi-theme-font:major-latin'>CuO</span></b>) in the data tree (and
2402possibly on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2403"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2404major-latin'>Data</span></b> tab.) Then do <b style='mso-bidi-font-weight:normal'><span
2405style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2406mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit
2407Phase/Copy data</span></b> from the menu<b> </b>and <span style='mso-bidi-font-weight:
2408bold'>select the histograms</span> as done in the previous step</p>
2409
2410<h1>Step 5: Setup and start the sequential refinement. </h1>
2411
2412<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2413
2414<p class=MsoNormal>At this point we determine which histograms will be used in
2415the fit and set that the resulting parameters from the results of each refinement
2416will be used for the subsequent refinements.</p>
2417
2418<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2419
2420<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2421style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2422style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>First,
2423<span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
2424style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2425mso-hansi-theme-font:major-latin'>Controls</span> </b><span style='mso-bidi-font-weight:
2426bold'>item</span> in the data tree and press the <b><span style='font-family:
2427"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2428major-latin'>Select data</span> </b><span style='mso-bidi-font-weight:bold'>button</span>.
2429</p>
2430
2431<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2432mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_76" o:spid="_x0000_i1038"
2433 type="#_x0000_t75" style='width:6in;height:167.25pt;visibility:visible;
2434 mso-wrap-style:square'>
2435 <v:imagedata src="SequentialTutorial_files/image036.png" o:title=""/>
2436</v:shape><![endif]--><![if !vml]><img width=576 height=223
2437src="SequentialTutorial_files/image074.png" v:shapes="Picture_x0020_76"><![endif]></span></p>
2438
2439<p class=MsoListParagraphCxSpMiddle>This opens a window where all histograms can
2440be selected (it would be equally valid to skip the first histogram, since that
2441has already been fully fit). <span style='mso-bidi-font-weight:bold'>Press<b> </b></span><b><span
2442style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2443mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Set All</span>
2444</b><span style='mso-bidi-font-weight:bold'>and then<b> </b></span><b><span
2445style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2446mso-hansi-theme-font:major-latin'>OK</span></b> and note that the <b
2447style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2448mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Controls</span></b>
2449window now lists the number of datasets in the sequential refinement and two
2450new controls. </p>
2451
2452<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2453mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_77" o:spid="_x0000_i1037"
2454 type="#_x0000_t75" style='width:6in;height:162pt;visibility:visible;
2455 mso-wrap-style:square'>
2456 <v:imagedata src="SequentialTutorial_files/image038.png" o:title=""/>
2457</v:shape><![endif]--><![if !vml]><img width=576 height=216
2458src="SequentialTutorial_files/image075.png" v:shapes="Picture_x0020_77"><![endif]></span></p>
2459
2460<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2461
2462<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2463style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2464style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2465style='mso-bidi-font-weight:bold'>Check the<b> </b></span><b><span
2466style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2467mso-hansi-theme-font:major-latin'>Copy results to next histogram</span> </b><span
2468style='mso-bidi-font-weight:bold'>checkbox</span>. This is essential. If this
2469is not selected, then every refinement will start with the current parameters
2470(which are all identical, since they were set with the Copy operations.) The
2471first few refinements will go well, but after the temperature has changed
2472enough, the starting lattice parameters (determined from the cell and Dxx
2473values) will be too far off and the refinements will fail. </p>
2474
2475<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
2476
2477<p class=MsoListParagraphCxSpMiddle>Note that the Reverse order checkbox causes
2478the sequential refinement to start with the last histogram, not the first.
2479Sometimes this is useful, but not here. </p>
2480
2481<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2482
2483<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2484style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2485style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2486style='mso-bidi-font-weight:bold'>Change </span><b><span style='font-family:
2487"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2488major-latin'>Max cycles</span></b><span style='mso-bidi-font-weight:bold'> to<b>
2489</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2490major-latin;mso-hansi-theme-font:major-latin'>10</span>.</b> This is important,
2491so that refinements have enough cycles to fully adjust to the changes in
2492lattice parameters before being used as the starting point for the next
2493refinement. </p>
2494
2495<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
2496
2497<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2498style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2499style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2500the sequential refinement with <b><span style='font-family:"Calibri",sans-serif;
2501mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2502refine</span></b><span style='mso-bidi-font-weight:bold'>; this will take some
2503time as the refinement works its way through all the histograms.</span></p>
2504
2505<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2506
2507<p class=MsoListParagraphCxSpMiddle>Note that if the copy operations in <b
2508style='mso-bidi-font-weight:normal'>Step 4</b> were not performed correctly,
2509the parameters in each refinement will not agree and the refinement will stop
2510with an error such as this: </p>
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2559" filled="f" strokecolor="#4f81bd">
2560  <v:path arrowok="t"/>
2561  <v:textbox>
2562   <![if !mso]>
2563   <table cellpadding=0 cellspacing=0 width="100%">
2564    <tr>
2565     <td><![endif]>
2566     <div>
2567     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>****
2568     ERROR - variable list for this histogram does not match previous<o:p></o:p></span></p>
2569     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2570     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>current
2571     histogram PWDR OH_04.fxye Bank 1 has 6 variables<o:p></o:p></span></p>
2572     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2573     in previous but not in current: 1::D22, 1::D33, 1::D11, <o:p></o:p></span></p>
2574     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2575     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Previous
2576     refinement has 7 variables<o:p></o:p></span></p>
2577     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2578     in current but not in previous: 1::Scale, 1::Mustrain;i, <o:p></o:p></span></p>
2579     <p class=MsoNormal><span style='font-family:"Cambria",serif'><o:p>&nbsp;</o:p></span></p>
2580     </div>
2581     <![if !mso]></td>
2582    </tr>
2583   </table>
2584   <![endif]></v:textbox>
2585  <w:wrap type="topAndBottom"/>
2586 </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'>
2587 <table cellpadding=0 cellspacing=0>
2588  <tr>
2589   <td width=48 height=0></td>
2590  </tr>
2591  <tr>
2592   <td></td>
2593   <td><img width=572 height=108 src="SequentialTutorial_files/image076.png"
2594   alt="Text Box: **** ERROR - variable list for this histogram does not match previous&#13;&#10;&#13;&#10;current histogram PWDR OH_04.fxye Bank 1 has 6 variables&#13;&#10;Variables in previous but not in current: 1::D22, 1::D33, 1::D11, &#13;&#10;&#13;&#10;Previous refinement has 7 variables&#13;&#10;Variables in current but not in previous: 1::Scale, 1::Mustrain;i, &#13;&#10;&#13;&#10;"
2595   v:shapes="Text_x0020_Box_x0020_3"></td>
2596  </tr>
2597 </table>
2598 </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
2599style='mso-ignore:vglayout' clear=ALL>
2600(This error results if the parameters for the second phase were not copied in
2601part 3 so that the phase fraction and strain broadening are retained for all
2602but the first histogram and the 1::D<i style='mso-bidi-font-style:normal'>ii</i>
2603terms are only included the first.)</p>
2604
2605<h1>Step 6: Examine the sequential refinement results.</h1>
2606
2607<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2608
2609<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l3 level1 lfo14'><![if !supportLists]><span
2610style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2611style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>When
2612the refinement completes, a window will be displayed where you are asked if you
2613want to load the results:</p>
2614
2615<p class=MsoNormal style='text-indent:.5in'><span style='mso-fareast-language:
2616EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_78"
2617 o:spid="_x0000_i1036" type="#_x0000_t75" style='width:274.5pt;height:91.5pt;
2618 visibility:visible;mso-wrap-style:square'>
2619 <v:imagedata src="SequentialTutorial_files/image041.png" o:title=""/>
2620</v:shape><![endif]--><![if !vml]><img width=366 height=122
2621src="SequentialTutorial_files/image041.png" v:shapes="Picture_x0020_78"><![endif]></span></p>
2622
2623<p class=MsoListParagraphCxSpFirst><span style='mso-bidi-font-weight:bold'>After
2624doing </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2625major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>, the <b
2626style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2627mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sequential
2628Results</span></b> item in the data tree is automatically selected, which
2629displays a summary of the refinement results as a large table. </p>
2630
2631<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2632
2633<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2634mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_79" o:spid="_x0000_i1035"
2635 type="#_x0000_t75" style='width:6in;height:247.5pt;visibility:visible;
2636 mso-wrap-style:square'>
2637 <v:imagedata src="SequentialTutorial_files/image042.png" o:title=""/>
2638</v:shape><![endif]--><![if !vml]><img width=576 height=330
2639src="SequentialTutorial_files/image077.png" v:shapes="Picture_x0020_79"><![endif]></span></p>
2640
2641<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2642
2643<p class=MsoListParagraphCxSpMiddle>The second column shows the weighted profile
2644R-factor, from each fit. This shows a steady increase with temperature, as
2645might be expected if there were a systematic change in some sample parameters,
2646such as strain or background or even atomic coordinates (which have not yet
2647been fit). The &#916;&#967;<sup>2</sup> value in the third column shows the
2648percent improvement in &#967;<sup>2</sup> seen in the last cycle of refinement.
2649(If this changes from 4.1 to 4.0, then the value will be 100*(4.1-4.0)/4.0, or
26502.5). Since the convergence criterion in the controls is 0.0001 (or 0.01%) we
2651can see that only one refinement failed to converge. However, these shifts are
2652still quite small, so that there is no reason to provide further cycles of
2653refinement without adding new variable parameters. </p>
2654
2655<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2656
2657<p class=MsoListParagraphCxSpMiddle>Subsequent columns will show any of the
2658sample parameters that vary across the datasets, here only temperature and then
2659the direct cell lattice constants for each phase, generated from the A<i
2660style='mso-bidi-font-style:normal'>x</i> and D<i style='mso-bidi-font-style:
2661normal'>ij</i> terms. Scrolling further shows the values of each refined
2662parameter. </p>
2663
2664<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2665
2666<p class=MsoListParagraphCxSpMiddle>Before going further, it is useful to
2667review the trends in the lattice parameters as a sanity check. This can be done
2668by <span style='mso-bidi-font-weight:bold'>double-clicking on a column of the
2669table</span>, such as the <b style='mso-bidi-font-weight:normal'><span
2670style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2671mso-hansi-theme-font:major-latin'>0::b</span></b> parameter, which displays
2672this plot:</p>
2673
2674<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2675
2676<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2677mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_80" o:spid="_x0000_i1034"
2678 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2679 mso-wrap-style:square'>
2680 <v:imagedata src="SequentialTutorial_files/image044.png" o:title=""/>
2681</v:shape><![endif]--><![if !vml]><img width=576 height=494
2682src="SequentialTutorial_files/image078.png" v:shapes="Picture_x0020_80"><![endif]></span></p>
2683
2684<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2685
2686<p class=MsoListParagraphCxSpMiddle>Pressing the “<b style='mso-bidi-font-weight:
2687normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2688major-latin;mso-hansi-theme-font:major-latin'>K</span></b>” icon or <span
2689style='mso-bidi-font-weight:bold'>pressing the “</span><b><span
2690style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2691mso-hansi-theme-font:major-latin'>s</span></b><span style='mso-bidi-font-weight:
2692bold'>” key</span> brings up a menu where the x-axis can be selected as
2693Temperature. If the plot fails to update, click on another column and then
2694return to the original column. </p>
2695
2696<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2697
2698<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2699mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_81" o:spid="_x0000_i1033"
2700 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2701 mso-wrap-style:square'>
2702 <v:imagedata src="SequentialTutorial_files/image046.png" o:title=""/>
2703</v:shape><![endif]--><![if !vml]><img width=576 height=494
2704src="SequentialTutorial_files/image079.png" v:shapes="Picture_x0020_81"><![endif]></span></p>
2705
2706<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
2707
2708<h1>Step 7: Continue the sequential refinement. </h1>
2709
2710<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2711
2712<p class=MsoNormal>At this point we choose to continue the refinements from
2713their current values (note that the <b style='mso-bidi-font-weight:normal'><span
2714style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2715mso-hansi-theme-font:major-latin'>Copy results to next histogram</span></b>
2716checkbox is automatically unchecked after a successful sequential refinement)
2717including some additional parameters in the refinement. We will do this is a
2718few steps. </p>
2719
2720<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2721style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2722style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2723style='mso-bidi-font-weight:bold'>Restore the refinement of background
2724parameters</span> as before for any one histogram and then <span
2725style='mso-bidi-font-weight:bold'>use the<b> </b></span><b><span
2726style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2727mso-hansi-theme-font:major-latin'>File/Copy flags</span></b> menu item to copy
2728these refinement flags (only) to all other histograms. NB: <b style='mso-bidi-font-weight:
2729normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2730major-latin;mso-hansi-theme-font:major-latin'>Copy</span></b> would copy the
2731parameter values as well; probably don’t want to do that here. </p>
2732
2733<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2734
2735<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2736style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2737style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2738</span></span></span><![endif]>Likewise, in the Sample Parameters tree item
2739<span style='mso-bidi-font-weight:bold'>include the<b> </b></span><b><span
2740style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2741mso-hansi-theme-font:major-latin'>Sample X displ</span></b> parameter and again
2742use the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2743major-latin;mso-hansi-theme-font:major-latin'>Command/Copy flags</span> </b><span
2744style='mso-bidi-font-weight:bold'>menu item<b>.</b></span> </p>
2745
2746<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2747
2748<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2749style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2750style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>For
2751Phase parameters <span style='mso-bidi-font-weight:bold'> in the Data
2752section, add the three
2753broadening terms</span> for the CuCr<sub>2</sub>O<sub>4</sub> phase and do <b
2754style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2755mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
2756major-latin'>Edit Phase/Copy flags</span></b>. (Important: not Copy!) For the <span
2757style='mso-bidi-font-weight:bold'>CuO phase, add refinement of the single sample broadening
2758term and the remaining lattice parameter</span> via the <b style='mso-bidi-font-weight:
2759normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2760major-latin;mso-hansi-theme-font:major-latin'>D13</span></b> term.<span
2761style='mso-spacerun:yes'>  </span>Again, do <b style='mso-bidi-font-weight:
2762normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2763major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit
2764Phase/Copy flags</span></b>. Note that an additional step is needed in order to
2765vary Phase fractions, as will be discussed below. </p>
2766
2767<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2768
2769<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2770style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2771style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2772the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
2773mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2774refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The
2775fits are significantly improved at higher temperatures, with R<sub>wp</sub>
2776values between 13.8 and 17.</p>
2777
2778<h1>Step 8: Further sequential refinements. </h1>
2779
2780<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2781
2782<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2783style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2784style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>We
2785can now add the phase fractions into the refinement, by clicking on the <b
2786style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2787mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase
2788fraction</span></b> checkbox in the Phase/Data tab. Do this for each
2789Phase followed by use of <b style='mso-bidi-font-weight:normal'><span
2790style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2791mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit Phase/</span></b><b
2792style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2793mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Copy
2794Flags</span></b>. However, a constraint is still needed as before, but
2795to be applied to each histogram. Constraints entered with a specific histogram
2796number, as was done before, will be ignored. For sequential
2797refinements, only constraints where the histogram number is specified
2798as "*" are used.
2799
2800<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2801
2802<p class=MsoListParagraphCxSpMiddle>To set up the new constraint, <span
2803style='mso-bidi-font-weight:bold'>click on the </span><b><span
2804style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2805mso-hansi-theme-font:major-latin'>Constraints</span></b><span style='mso-bidi-font-weight:
2806bold'> item</span> in the data tree and the <b><span style='font-family:"Calibri",sans-serif;
2807mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Select tab/Histogram/Phase</span></b><span
2808style='mso-bidi-font-weight:bold'> menu item</span>, and then <span
2809style='mso-bidi-font-weight:bold'>click on the </span><b><span
2810style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2811mso-hansi-theme-font:major-latin'>Edit Constr./Add constraint equation</span></b>
2812menu item. From the menu, we either <b><span style='font-family:"Calibri",sans-serif;
2813mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>0:*:Scale</span></b><span
2814style='mso-bidi-font-weight:bold'> or </span><b><span style='font-family:"Calibri",sans-serif;
2815mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
2816major-latin'>1:*:Scale</span></b><span style='mso-bidi-font-weight:bold'> wild
2817card phase fraction</span>; they are at the bottom of each set </p>
2818
2819<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2820style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2821 id="Picture_x0020_83" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:6in;
2822 height:276pt;visibility:visible;mso-wrap-style:square'>
2823 <v:imagedata src="SequentialTutorial_files/image050.png" o:title=""/>
2824</v:shape><![endif]--><![if !vml]><img width=576 height=368
2825src="SequentialTutorial_files/image081.png" v:shapes="Picture_x0020_83"><![endif]></span></p>
2826
2827<p class=MsoListParagraphCxSpMiddle>There will only be one possible matching variable
2828in the next window, so <span style='mso-bidi-font-weight:bold'>select that and
2829press </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2830major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.</p>
2831
2832<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2833mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_84" o:spid="_x0000_i1030"
2834 type="#_x0000_t75" style='width:6in;height:161.25pt;visibility:visible;
2835 mso-wrap-style:square'>
2836 <v:imagedata src="SequentialTutorial_files/image052.png" o:title=""/>
2837</v:shape><![endif]--><![if !vml]><img width=576 height=215
2838src="SequentialTutorial_files/image052.png" v:shapes="Picture_x0020_84"><![endif]></span></p>
2839
2840<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2841
2842<p class=MsoListParagraphCxSpMiddle>The initial and the most recently defined
2843constraints will then be shown. </p>
2844
2845<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2846mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_85" o:spid="_x0000_i1029"
2847 type="#_x0000_t75" style='width:6in;height:137.25pt;visibility:visible;
2848 mso-wrap-style:square'>
2849 <v:imagedata src="SequentialTutorial_files/image053.png" o:title=""/>
2850</v:shape><![endif]--><![if !vml]><img width=576 height=183
2851src="SequentialTutorial_files/image082.png" v:shapes="Picture_x0020_85"><![endif]></span></p>
2852
2853<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2854
2855<p class=MsoListParagraphCxSpMiddle>These two constraints do not
2856interfere, since the first will be used during a non-sequential
2857refinement and the second is used only for sequential fits, but if
2858desired the first constraint can be deleted by pressing the </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2859major-latin;mso-hansi-theme-font:major-latin'>Delete</span></b><span
2860style='mso-bidi-font-weight:bold'> button for the first</span> one to remove
2861it, but this is optional.</p>
2862
2863<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2864
2865<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2866style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2867style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2868the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
2869mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2870refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item<b>.</b></span>
2871Five new columns appear at the end of the table for <b style='mso-bidi-font-weight:
2872normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2873major-latin;mso-hansi-theme-font:major-latin'>::constr0</span></b> (generated
2874by the constraint) and the selected variables, <b style='mso-bidi-font-weight:
2875normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2876major-latin;mso-hansi-theme-font:major-latin'>0:*:Scale</span></b> and <b
2877style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2878mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1:*:Scale</span></b>. Also
2879included are the weight fractions for each phase. Note that the phase
2880fractions all add to one.
2881Changes to the R<sub>wp</sub> values are quite small, even though the value for
2882the minor phase changes significantly. This indicates that the refinement is
2883relatively insensitive to these values.
2884</p>
2885
2886<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2887mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_88" o:spid="_x0000_i1027"
2888 type="#_x0000_t75" style='width:6in;height:198pt;visibility:visible;
2889 mso-wrap-style:square'>
2890 <v:imagedata src="SequentialTutorial_files/image057.png" o:title=""/>
2891</v:shape><![endif]--><![if !vml]><img width=576 height=264
2892src="SequentialTutorial_files/image084.png" v:shapes="Picture_x0020_88"><![endif]></span></p>
2893
2894<h1>Step 9: Complete the sequential refinement. </h1>
2895
2896<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2897
2898<p class=MsoListParagraphCxSpMiddle>The last thing we will add to the
2899refinement will be atomic parameters. Note that these are handled a bit
2900differently than the previous things we have refined. There is only one set of
2901coordinates for each phase and these will be refined for each histogram, but
2902are not saved individually, except in the summary table.<span
2903style='mso-spacerun:yes'>  </span>If we restart the refinement, the coordinates
2904from the last histogram will be used to fit the first. The Reverse order
2905checkbox on the Controls causes the sequential refinement to start with the
2906last histogram, which would avoid this problem. </p>
2907
2908<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2909
2910<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Select
2911the </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2912major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span
2913style='mso-bidi-font-weight:bold'> phase</span> to and then the <b
2914style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2915mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Atoms</span></b>
2916tab. <span style='mso-bidi-font-weight:bold'>Double-click on the </span><b><span
2917style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2918mso-hansi-theme-font:major-latin'>refine</span></b><span style='mso-bidi-font-weight:
2919bold'> label</span> at the top of the atoms table, a refinement controls dialog
2920opens, <span style='mso-bidi-font-weight:bold'>select </span><b><span
2921style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2922mso-hansi-theme-font:major-latin'>X</span></b><span style='mso-bidi-font-weight:
2923bold'> to refine coordinates (only O has coordinates not fixed by symmetry) and
2924</span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2925major-latin;mso-hansi-theme-font:major-latin'>U</span></b> to refine the atomic
2926displacement (Uiso) values.<span style='mso-spacerun:yes'>  </span><span
2927style='mso-bidi-font-weight:bold'>Press </span><b><span style='font-family:
2928"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2929major-latin'>OK</span></b><span style='mso-bidi-font-weight:bold'>.</span> </p>
2930
2931<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2932mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_89" o:spid="_x0000_i1026"
2933 type="#_x0000_t75" style='width:171.75pt;height:150pt;visibility:visible;
2934 mso-wrap-style:square'>
2935 <v:imagedata src="SequentialTutorial_files/image059.png" o:title=""/>
2936</v:shape><![endif]--><![if !vml]><img width=229 height=200
2937src="SequentialTutorial_files/image059.png" v:shapes="Picture_x0020_89"><![endif]></span></p>
2938
2939<p class=MsoListParagraphCxSpMiddle>Note the change in the atom table.</p>
2940
2941<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2942mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_90" o:spid="_x0000_i1025"
2943 type="#_x0000_t75" style='width:6in;height:126pt;visibility:visible;
2944 mso-wrap-style:square'>
2945 <v:imagedata src="SequentialTutorial_files/image060.png" o:title=""/>
2946</v:shape><![endif]--><![if !vml]><img width=576 height=168
2947src="SequentialTutorial_files/image085.png" v:shapes="Picture_x0020_90"><![endif]></span></p>
2948
2949<p class=MsoListParagraphCxSpMiddle>Note that since these parameters are shared
2950directly in all histograms, no Copy or Copy flags menu item is needed or even
2951available. </p>
2952
2953<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2954
2955<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2956style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
2957style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2958the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
2959mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2960refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The
2961fits are significantly improved at higher temperatures, with R<sub>wp</sub>
2962values between 13.8 and 16.4. Be sure to save the project file by <span
2963style='mso-bidi-font-weight:bold'>selecting the </span><b><span
2964style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2965mso-hansi-theme-font:major-latin'>File/Save project</span></b><span
2966style='mso-bidi-font-weight:bold'> menu item</span>, since this will used in a
2967later tutorial.</p>
2968
2969<p>This completes the sequential refinement tutorial, although many more things
2970could be attempted to further improve the refinement quality. In the <b
2971style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2972mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Parametric Fitting
2973and Pseudo Variables for Sequential Fits</span></b> tutorial, functions of
2974fitted parameters are computed and plotted and results are fitted to equations
2975of state.</p>
2976
2977</div>
2978
2979</body>
2980
2981</html>
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