source: Tutorials/SeqRefine/SequentialTutorial.htm @ 4948

Last change on this file since 4948 was 4457, checked in by toby, 3 years ago

add data link to tutorials
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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><BL>
1390  <LI><B>A video version of this tutorial is available at
1391<A href="https://anl.box.com/v/SequentialTutorial" target="_blank">
1392https://anl.box.com/v/SequentialTutorial</A></B>
1393  <LI>Exercise files are found <A href="./data/" target="_blank">here</a>
1394</BL></P><P></P>
1395 
1396<p class=MsoNormal>Sequential refinement is a way to fit a series of datasets
1397with a set of closely related models that evolve over the course of the
1398measurements.<span style='mso-spacerun:yes'>  </span>Sequential refinements can
1399be performed in three different ways: </p>
1400
1401<p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto;
1402text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1403style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1404style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>with
1405differing starting parameters for each histogram</p>
1406
1407<p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space:
1408auto;text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1409style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1410style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>with
1411the same starting parameters for each histogram</p>
1412
1413<p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto;
1414text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1415style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1416style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>where
1417the resulting parameters after refinement with a histogram are used as the
1418starting point for the next histogram.</p>
1419
1420<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1421
1422  <p class=MsoNormal>
1423Data for this example will be downloaded with the tutorial, if you used
1424that option to see this page. Otherwise, download file
1425<A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SeqRefine/data/">
1426SeqTut.zip from here</A>.
1427In this example, we will fit a temperature series. Note that
1428it is also possible to fit a temperature series as a combined refinement and,
1429as will be seen, one can still deal with thermal expansion (using the
1430Hydrostatic/Elastic strain terms), but a combined refinement would average the
1431atomic parameters across all temperatures. A sequential refinement allows each
1432data set to determine the atomic parameters; their variation with temperature
1433might be of interest.</p>
1434
1435<p class=MsoNormal>This example assumes that one is already familiar with use
1436of GSAS-II for simple refinements. <span style='mso-bidi-font-size:12.0pt;
1437mso-fareast-font-family:"Times New Roman";mso-fareast-language:EN-US'>Note that
1438menu entries are listed in bold face below as </span><b style='mso-bidi-font-weight:
1439normal'><span style='mso-bidi-font-size:12.0pt;font-family:"Calibri",sans-serif;
1440mso-fareast-font-family:"Times New Roman";mso-fareast-language:EN-US'>Help/About
1441GSAS-II</span></b><span style='mso-bidi-font-size:12.0pt;mso-fareast-font-family:
1442"Times New Roman";mso-fareast-language:EN-US'>, which lists first the name of
1443the menu (here </span><b style='mso-bidi-font-weight:normal'><span
1444style='mso-bidi-font-size:12.0pt;font-family:"Calibri",sans-serif;mso-fareast-font-family:
1445"Times New Roman";mso-fareast-language:EN-US'>Help</span></b><span
1446style='mso-bidi-font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
1447mso-fareast-language:EN-US'>) and second the name of the entry in the menu
1448(here </span><b style='mso-bidi-font-weight:normal'><span style='mso-bidi-font-size:
144912.0pt;font-family:"Calibri",sans-serif;mso-fareast-font-family:"Times New Roman";
1450mso-fareast-language:EN-US'>About GSAS-II</span></b><span style='mso-bidi-font-size:
145112.0pt;mso-fareast-font-family:"Times New Roman";mso-fareast-language:EN-US'>).</span>If
1452you have not done so already, start GSAS-II. </p>
1453
1454<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1455
1456<h1>Step 1: Fit a single temperature. </h1>
1457
1458<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1459
1460<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1461style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1462style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1463the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1464mso-hansi-theme-font:major-latin'>Import/Phase/from CIF file menu item</span></b>
1465to read the phase information </p>
1466
1467<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1468
1469<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1470style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1471style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>In
1472the file browser dialog window that is created, <span style='mso-bidi-font-weight:
1473bold'>change the file type from<b> “</b></span><b><span style='font-family:
1474"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1475major-latin'>CIF file</span>” </b><span style='mso-bidi-font-weight:bold'>to<b>
1476“</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1477major-latin;mso-hansi-theme-font:major-latin'>zip archive</span>”</b> and <span
1478style='mso-bidi-font-weight:bold'>select<b> </b>the<b> </b></span><b><span
1479style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1480mso-hansi-theme-font:major-latin'>SeqTut.zip</span> </b><span style='mso-bidi-font-weight:
1481bold'>file</span> (change the file directory to <b style='mso-bidi-font-weight:
1482normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1483major-latin;mso-hansi-theme-font:major-latin'>SeqRefine/data</span></b>).
1484Another dialog window will be created showing all the files in the zip archive.
1485To simplify the view to only show the phase files, type “<b style='mso-bidi-font-weight:
1486normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1487major-latin;mso-hansi-theme-font:major-latin'>cif</span></b>” (or “<b
1488style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1489mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CIF</span></b>”
1490– case is ignored) into the filter. <span style='mso-bidi-font-weight:bold'>Select
1491the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1492major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4.cif</span> </b><span
1493style='mso-bidi-font-weight:bold'>and the<b> </b></span><b><span
1494style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1495mso-hansi-theme-font:major-latin'>CuO.cif</span> </b><span style='mso-bidi-font-weight:
1496bold'>input files. Press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1497mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.
1498</p>
1499
1500<p class=MsoListParagraphCxSpMiddle>(Note that if files CuCr2O4.cif or the
1501CuO.cif already exist, you will be asked to OK overwriting them.)</p>
1502
1503<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1504
1505<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1506style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1507style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>You
1508will be asked sequentially for the name for each phase. The defaults (<b
1509style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1510mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>
1511and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1512mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>)
1513are fine, so <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1514major-latin;mso-hansi-theme-font:major-latin'>OK</span> </b><span
1515style='mso-bidi-font-weight:bold'>can be pressed for each question</span>.<span
1516style='mso-spacerun:yes'>  </span></p>
1517
1518<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1519
1520<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1521style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1522style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1523style='mso-spacerun:yes'> </span>Read in the ~7 K dataset (<b style='mso-bidi-font-weight:
1524normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1525major-latin;mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b>) using <b><span
1526style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1527mso-hansi-theme-font:major-latin'>Import/Powder Data/from GSAS powder data file</span></b>
1528to open a file browser. Again <span style='mso-bidi-font-weight:bold'>select<b>
1529“</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1530major-latin;mso-hansi-theme-font:major-latin'>zip archive</span>” </b><span
1531style='mso-bidi-font-weight:bold'>and the<b> </b></span><b><span
1532style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1533mso-hansi-theme-font:major-latin'>SeqTut.zip</span> </b><span style='mso-bidi-font-weight:
1534bold'>file<b>. </b>Select file<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1535mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b>
1536(use of the filter can again be helpful) and <span style='mso-bidi-font-weight:
1537bold'>press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1538mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.
1539</p>
1540
1541<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1542mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype id="_x0000_t75" coordsize="21600,21600"
1543 o:spt="75" o:preferrelative="t" path="m@4@5l@4@11@9@11@9@5xe" filled="f"
1544 stroked="f">
1545 <v:stroke joinstyle="miter"/>
1546 <v:formulas>
1547  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1548  <v:f eqn="sum @0 1 0"/>
1549  <v:f eqn="sum 0 0 @1"/>
1550  <v:f eqn="prod @2 1 2"/>
1551  <v:f eqn="prod @3 21600 pixelWidth"/>
1552  <v:f eqn="prod @3 21600 pixelHeight"/>
1553  <v:f eqn="sum @0 0 1"/>
1554  <v:f eqn="prod @6 1 2"/>
1555  <v:f eqn="prod @7 21600 pixelWidth"/>
1556  <v:f eqn="sum @8 21600 0"/>
1557  <v:f eqn="prod @7 21600 pixelHeight"/>
1558  <v:f eqn="sum @10 21600 0"/>
1559 </v:formulas>
1560 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1561 <o:lock v:ext="edit" aspectratio="t"/>
1562</v:shapetype><v:shape id="Picture_x0020_54" o:spid="_x0000_i1059" type="#_x0000_t75"
1563 style='width:327.75pt;height:260.25pt;visibility:visible;mso-wrap-style:square'>
1564 <v:imagedata src="SequentialTutorial_files/image001.png" o:title=""/>
1565</v:shape><![endif]--><![if !vml]><img width=437 height=347
1566src="SequentialTutorial_files/image001.png" v:shapes="Picture_x0020_54"><![endif]></span></p>
1567
1568<p class=MsoListParagraphCxSpMiddle>You will be shown the first few lines from
1569the file. Confirm that the selected file is correct by <span style='mso-bidi-font-weight:
1570bold'>pressing<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1571mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span>.</b>
1572</p>
1573
1574<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1575mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_55" o:spid="_x0000_i1058"
1576 type="#_x0000_t75" style='width:274.5pt;height:174.75pt;visibility:visible;
1577 mso-wrap-style:square'>
1578 <v:imagedata src="SequentialTutorial_files/image002.png" o:title=""/>
1579</v:shape><![endif]--><![if !vml]><img width=366 height=233
1580src="SequentialTutorial_files/image002.png" v:shapes="Picture_x0020_55"><![endif]></span></p>
1581
1582<p class=MsoListParagraphCxSpMiddle>Note that the instrument parameter file
1583with the matching name (<b style='mso-bidi-font-weight:normal'><span
1584style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1585mso-hansi-theme-font:major-latin'>OH_00.prm</span></b>) is read automatically. </p>
1586
1587<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1588
1589<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1590style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1591style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Map
1592the phases to the data: After reading in the dataset, a window used to select
1593phases is shown.</p>
1594
1595<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
1596style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1597 id="Picture_x0020_56" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:217.5pt;
1598 height:228.75pt;visibility:visible;mso-wrap-style:square'>
1599 <v:imagedata src="SequentialTutorial_files/image003.png" o:title=""/>
1600</v:shape><![endif]--><![if !vml]><img width=290 height=305
1601src="SequentialTutorial_files/image003.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
1602
1603<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Select
1604both phases and press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1605mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span>.</b><span
1606style='mso-spacerun:yes'>  </span></p>
1607
1608<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1609
1610<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1611
1612<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1613style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
1614style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>We
1615want to fit the lattice parameters, background, and a phase fraction
1616initially.<span style='mso-spacerun:yes'>  </span>To illustrate how constraints
1617are used, we will refine both phase fractions, but constrain their sum to be
1618one. To set up the constraint, <span style='mso-bidi-font-weight:bold'>click on
1619the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1620major-latin;mso-hansi-theme-font:major-latin'>Constraints</span> </b><span
1621style='mso-bidi-font-weight:bold'>item</span> in the data tree and
1622then in the <b>Select tab</b> menu use the <b>Histogram/Phase</b> <span
1623style='mso-bidi-font-weight:bold'>menu item</span>, and then <span
1624style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span
1625style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1626mso-hansi-theme-font:major-latin'>Edit Constr./Add</span> </b><b><span
1627style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1628mso-hansi-theme-font:major-latin'>constraint equation</span></b><span
1629style='mso-bidi-font-weight:bold'> menu item<b>.</b></span></p>
1630
1631<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
1632
1633<p class=MsoListParagraphCxSpMiddle>In the next window use a <b
1634style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1635mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Filter</span></b>
1636of <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1637mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>scale</span></b>
1638to make the list shorter and then <span style='mso-bidi-font-weight:bold'>select
1639the phase fraction for the first phase<b> </b></span><b><span style='font-family:
1640"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1641major-latin'>0:0:Scale</span></b> (the second one, <b style='mso-bidi-font-weight:
1642normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1643major-latin;mso-hansi-theme-font:major-latin'>1:0:Scale</span></b><span
1644style='font-family:Courier'>,</span> would work too) </p>
1645
1646<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1647mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_57" o:spid="_x0000_i1056"
1648 type="#_x0000_t75" style='width:6in;height:188.25pt;visibility:visible;
1649 mso-wrap-style:square'>
1650 <v:imagedata src="SequentialTutorial_files/image004.png" o:title=""/>
1651</v:shape><![endif]--><![if !vml]><img width=576 height=251
1652src="SequentialTutorial_files/image062.png" v:shapes="Picture_x0020_57"><![endif]></span><span
1653style='mso-spacerun:yes'> </span></p>
1654
1655<p class=MsoListParagraphCxSpMiddle>In the next window, either <span
1656style='mso-bidi-font-weight:bold'>select the other phase fraction<b> (</b></span><b><span
1657style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1658mso-hansi-theme-font:major-latin'>1:0:Scale</span></b><b><span
1659style='font-family:Courier'>)</span></b><span style='font-family:"Cambria",serif;
1660mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> or select
1661all phases (</span><b style='mso-bidi-font-weight:normal'><span
1662style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1663mso-hansi-theme-font:major-latin'>all:0:Scale</span></b><span style='font-family:
1664"Cambria",serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>)<o:p></o:p></span></p>
1665
1666<p class=MsoListParagraphCxSpMiddle><span style='font-family:"Cambria",serif;
1667mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_58"
1668 o:spid="_x0000_i1055" type="#_x0000_t75" style='width:6in;height:174pt;
1669 visibility:visible;mso-wrap-style:square'>
1670 <v:imagedata src="SequentialTutorial_files/image006.png" o:title=""/>
1671</v:shape><![endif]--><![if !vml]><img width=576 height=232
1672src="SequentialTutorial_files/image006.png" v:shapes="Picture_x0020_58"><![endif]></span><span
1673style='font-family:"Cambria",serif'><o:p></o:p></span></p>
1674
1675<p class=MsoListParagraphCxSpMiddle>This creates the desired constraint, which
1676forces the sum to be 1. (If the desired sum was different or different
1677multipliers were desired, press the <b style='mso-bidi-font-weight:normal'><span
1678style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1679mso-hansi-theme-font:major-latin'>Edit</span></b> button for the constraint.) </p>
1680
1681<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1682mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_59" o:spid="_x0000_i1054"
1683 type="#_x0000_t75" style='width:6in;height:171pt;visibility:visible;
1684 mso-wrap-style:square'>
1685 <v:imagedata src="SequentialTutorial_files/image007.png" o:title=""/>
1686</v:shape><![endif]--><![if !vml]><img width=576 height=228
1687src="SequentialTutorial_files/image063.png" v:shapes="Picture_x0020_59"><![endif]></span></p>
1688
1689<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1690
1691<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1692style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
1693style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
1694we select the variables to refine. </p>
1695
1696<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1697
1698<p class=MsoListParagraphCxSpFirst><span style='mso-bidi-font-weight:bold'>Select
1699the first phase</span> (<b style='mso-bidi-font-weight:normal'><span
1700style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1701mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) <span style='mso-bidi-font-weight:
1702bold'>click on the </span><b><span style='font-family:"Calibri",sans-serif;
1703mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit
1704cell</span></b><span style='mso-bidi-font-weight:bold'> option</span> (on the <b
1705style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1706mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>General</span></b>
1707tab). (On a Mac you will likely need to click on the triangle to the left of
1708the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1709mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase</span></b>
1710entry to “open” the tree item). We also want to refine the phase fraction for
1711this phase, so <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1712style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1713mso-hansi-theme-font:major-latin'>Data</span> </b><span style='mso-bidi-font-weight:
1714bold'>tab </span>and <span style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span
1715style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1716mso-hansi-theme-font:major-latin'>Phase fraction</span> </b><span
1717style='mso-bidi-font-weight:bold'>box</span> to cause that to be refined.<span
1718style='mso-spacerun:yes'>  </span></p>
1719
1720<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1721mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_60" o:spid="_x0000_i1053"
1722 type="#_x0000_t75" style='width:6in;height:252.75pt;visibility:visible;
1723 mso-wrap-style:square'>
1724 <v:imagedata src="SequentialTutorial_files/image009.png" o:title=""/>
1725</v:shape><![endif]--><![if !vml]><img width=576 height=337
1726src="SequentialTutorial_files/image064.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
1727
1728<p class=MsoListParagraphCxSpMiddle>Repeat this with the second phase (<b
1729style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1730mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>),
1731by <span style='mso-bidi-font-weight:bold'>selecting it</span> in the data
1732tree. Then <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1733style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1734mso-hansi-theme-font:major-latin'>General</span> </b><span style='mso-bidi-font-weight:
1735bold'>tab</span> and on <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span
1736style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1737mso-hansi-theme-font:major-latin'>Refine unit cell</span></b> option. We also
1738want to refine the phase fraction for this phase, so <span style='mso-bidi-font-weight:
1739bold'>select the </span><b><span style='font-family:"Calibri",sans-serif;
1740mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span> </b><span
1741style='mso-bidi-font-weight:bold'>tab </span>and <span style='mso-bidi-font-weight:
1742bold'>click on the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1743mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase
1744fraction</span> </b><span style='mso-bidi-font-weight:bold'>box</span> to cause
1745that to be refined.<span style='mso-spacerun:yes'>  </span>Also <span
1746style='mso-bidi-font-weight:bold'>click on the single<b> </b></span><b><span
1747style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1748mso-hansi-theme-font:major-latin'>microstrain</span></b> (isotropic) term for
1749this second phase.</p>
1750
1751<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1752
1753<p class=MsoListParagraphCxSpMiddle>Also <span style='mso-bidi-font-weight:
1754bold'>select<b> </b>the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1755mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span>
1756</b><span style='mso-bidi-font-weight:bold'>entry</span> under <b
1757style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1758mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>PWDR
1759OH_00.fxye Bank 1</span></b> in the GSAS-II data tree (for a Mac, you will
1760likely need to click on the triangle to the left of the entry to “open” the
1761tree item.) Confirm that <b style='mso-bidi-font-weight:normal'><span
1762style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1763mso-hansi-theme-font:major-latin'>Background function</span></b> should already
1764be set as <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1765mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>chebyshev</span></b>
1766and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1767mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine</span></b>
1768flag should be checked. <span style='mso-bidi-font-weight:bold'>Change the<b> </b></span><b><span
1769style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1770mso-hansi-theme-font:major-latin'>No. coeff</span>. </b><span style='mso-bidi-font-weight:
1771bold'>to<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1772mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>6</span></b>
1773to introduce more background terms. </p>
1774
1775<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1776
1777<p class=MsoListParagraphCxSpMiddle>The histogram scale factor, on the <b
1778style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1779mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
1780Parameters</span></b> entry should already be set as refined by default, but you
1781may want to confirm this.</p>
1782
1783<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1784
1785<p class=MsoListParagraphCxSpMiddle>Finally, note that the first broad peak in
1786these data is spurious. It is known to arise from the kapton window in the
1787cryostat used for sample cooling; this was confirmed by collecting data without
1788a sample. We could model this peak, but it is easier to simply drop the data
1789below the first peak at ~5 degrees. To do this<b style='mso-bidi-font-weight:
1790normal'>, </b><span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1791style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1792mso-hansi-theme-font:major-latin'>Limits</span> </b><span style='mso-bidi-font-weight:
1793bold'>entry</span> for <b style='mso-bidi-font-weight:normal'><span
1794style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1795mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and in the <b
1796style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1797mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Tmin/New</span></b>
1798box (to lower left) <span style='mso-bidi-font-weight:bold'>change it to </span><b><span
1799style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1800mso-hansi-theme-font:major-latin'>4.5</span>.<o:p></o:p></b></p>
1801
1802<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1803
1804<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1805style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
1806style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1807style='mso-bidi-font-weight:bold'>Use the </span><b><span style='font-family:
1808"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1809major-latin'>Calculate/Refine</span></b><span style='mso-bidi-font-weight:bold'>
1810main GSAS-II menu item</span> to initiate the refinement. Since the project has
1811not been saved, you will be asked to select a name (and optionally a directory)
1812for the GSAS-II project (.gpx) file.<span style='mso-spacerun:yes'>  </span>The
1813file name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Cambria",serif;
1814mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SeqTut.gpx</span></b>
1815is assumed here. The refinement progresses quickly to a Rw of ~17%. </p>
1816
1817<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1818
1819<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1820style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span
1821style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>There
1822are several additional variables that should now be added. One should always
1823refine a sample displacement parameter (or rarely one refines a zero correction.) In this
1824case, the best choice is to <span style='mso-bidi-font-weight:bold'>add the<b> </b></span><b><span
1825style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1826mso-hansi-theme-font:major-latin'>Sample X displ.</span> </b><span
1827style='mso-bidi-font-weight:bold'>parameter</span> on the <b style='mso-bidi-font-weight:
1828normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1829major-latin;mso-hansi-theme-font:major-latin'>Sample Parameters</span></b> section
1830of histogram <b style='mso-bidi-font-weight:normal'><span style='font-family:
1831"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1832major-latin'>PWDR OH_00.fxye Bank 1</span></b>. (NB: a data range &gt;&gt;90
1833degrees is needed before the Sample Y displ. term can be included). Set the <b
1834style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1835mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
1836major-latin'>Goniometer radius</span></b> to <b style='mso-bidi-font-weight:
1837normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1838major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>1000</span></b>.
1839Note that since this instrument is very well characterized, there is no need to
1840refine any of the instrumental terms. </p>
1841
1842<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1843
1844<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1845mso-no-proof:yes'>Selecting</span><b> </b><span style='mso-bidi-font-weight:
1846bold'>the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1847mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>PWDR
1848OH_00.fxye Bank 1</span> </b><span style='mso-bidi-font-weight:bold'>entry</span>
1849shows the “Rietveld plot” and zooming in on different regions of the pattern
1850provides insight on how the fit could be improved. You can alter the view to
1851show the square root of the intensity (use the ‘<b style='mso-bidi-font-weight:
1852normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1853major-latin;mso-hansi-theme-font:major-latin'>S</span></b>’ key to toggle
1854this). The background is not well fit in the low angle range and examination
1855shows a “hump” of low-angle scattering from ~4.5 to 6 degrees. This is more
1856easily fit by adding a background peak than extra terms to the background
1857function. <span style='mso-bidi-font-weight:bold'>Select the<b> </b></span><b><span
1858style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1859mso-hansi-theme-font:major-latin'>Background </span></b><span style='mso-bidi-font-weight:
1860bold'>item</span> in histogram <b style='mso-bidi-font-weight:normal'><span
1861style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1862mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and <span
1863style='mso-bidi-font-weight:bold'>change </span><b><span style='font-family:
1864"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1865major-latin'>Peaks in Background</span> </b><span style='mso-bidi-font-weight:
1866bold'>to<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1867mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1</span>.</b><span
1868style='mso-spacerun:yes'>  </span><span style='mso-bidi-font-weight:bold'>Change
1869the<b> </b>peak position</span> (<b style='mso-bidi-font-weight:normal'><span
1870style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1871mso-hansi-theme-font:major-latin'>pos</span></b>) to the approximate peak
1872center (<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1873mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>5.25</span></b>
1874degrees) and <span style='mso-bidi-font-weight:bold'>set the intensity (</span><b><span
1875style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1876mso-hansi-theme-font:major-latin'>int</span></b><span style='mso-bidi-font-weight:
1877bold'>) and Gaussian width<b> </b>(</span><b><span style='font-family:"Calibri",sans-serif;
1878mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>sig</span></b><span
1879style='mso-bidi-font-weight:bold'>) to be refined</span>.<span
1880style='mso-spacerun:yes'>  </span><b style='mso-bidi-font-weight:normal'><i
1881style='mso-bidi-font-style:normal'><u>Important</u></i></b>: note that one must
1882click on another box to ensure that input is recorded.</p>
1883
1884<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1885mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_62" o:spid="_x0000_i1052"
1886 type="#_x0000_t75" style='width:6in;height:223.5pt;visibility:visible;
1887 mso-wrap-style:square'>
1888 <v:imagedata src="SequentialTutorial_files/image013.png" o:title=""/>
1889</v:shape><![endif]--><![if !vml]><img width=576 height=298
1890src="SequentialTutorial_files/image065.png" v:shapes="Picture_x0020_62"><![endif]></span></p>
1891
1892<p class=MsoListParagraphCxSpMiddle>Once the fit has been improved we can then
1893add the position of this peak to the fit. </p>
1894
1895<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1896
1897<p class=MsoListParagraphCxSpMiddle>While in other projects I might postpone
1898this until later, we can also start on improving the peak fit. We will do this
1899by varying the sample broadening for the major phase (since the instrumental
1900terms are very good.) <span style='mso-bidi-font-weight:bold'>Select the first
1901phase (</span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1902major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span
1903style='mso-bidi-font-weight:bold'>)</span> and its <b><span style='font-family:
1904"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1905major-latin'>Data</span> </b><span style='mso-bidi-font-weight:bold'>tab</span>,
1906<span style='mso-bidi-font-weight:bold'>click on the </span><b><span
1907style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1908mso-hansi-theme-font:major-latin'>Cryst. Size</span></b><span style='mso-bidi-font-weight:
1909bold'> and </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1910major-latin;mso-hansi-theme-font:major-latin'>microstrain</span></b><span
1911style='mso-bidi-font-weight:bold'> parameters</span> to add them to the
1912fit.<span style='mso-spacerun:yes'>  </span></p>
1913
1914<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1915
1916<p class=MsoListParagraphCxSpMiddle>There are now 20 refined parameters and a
1917repeat of the fitting (Use the Calculate/Refine menu item) causes the fit to
1918improve to a wR of &lt;16%.</p>
1919
1920<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1921
1922<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1923style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span
1924style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>We
1925can now <span style='mso-bidi-font-weight:bold'>include the position flag (</span><b><span
1926style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1927mso-hansi-theme-font:major-latin'>pos/refine</span></b><span style='mso-bidi-font-weight:
1928bold'>) for the background peak</span> in the refinement. Do this at the <b
1929style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1930mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span></b>
1931item, as before. Be sure to click on some other box after clicking on the
1932refine flag, so that the setting is recorded. </p>
1933
1934<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1935
1936<p class=MsoListParagraphCxSpMiddle>Close examination of the pattern shows that
1937the peak widths are still not as well fit as desired. Since strain broadening
1938seems more significant that sample broadening, we could use an anisotropic
1939strain model. Rather than choosing the relatively complex generalized model, we
1940can introduce only two terms with the uniaxial model.<span
1941style='mso-spacerun:yes'>  </span>Trial and error will show that the 010
1942direction works best. Click on the first phase (<b style='mso-bidi-font-weight:
1943normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1944major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) and <b
1945style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1946mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
1947tab and <span style='mso-bidi-font-weight:bold'>select<b> </b></span><b><span
1948style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1949mso-hansi-theme-font:major-latin'>uniaxial</span></b> for the <b
1950style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1951mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Mustrain
1952model</span></b> and <span style='mso-bidi-font-weight:bold'>use<b> </b></span><b><span
1953style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1954mso-hansi-theme-font:major-latin'>0 1 0</span> </b><span style='mso-bidi-font-weight:
1955bold'>for the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1956mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Unique axis</span></b><b
1957style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1958mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>, HKL</span></b>
1959. <span style='mso-bidi-font-weight:bold'>Select refinement for both </span><b><span
1960style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1961mso-hansi-theme-font:major-latin'>Equatorial</span></b><span style='mso-bidi-font-weight:
1962bold'> and </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1963major-latin;mso-hansi-theme-font:major-latin'>Axial mustrain</span>.</b> </p>
1964
1965<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1966
1967<p class=MsoListParagraphCxSpMiddle>Repeating the refinement causes the wR to
1968drop to ~14%. Clicking on the <b style='mso-bidi-font-weight:normal'><span
1969style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1970mso-hansi-theme-font:major-latin'>Covariance</span></b> data tree item shows
1971that the goodness of fit (GOF) is 1.08 (corresponding to a reduced <b
1972style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
1973color:black'>&#967;</span></b><sup>2</sup> of 1.2) with 23 refined parameters.
1974While atomic parameters could now be refined, as shown in the plot, this is
1975clearly a good enough place to start refinement with all the datasets. </p>
1976
1977<p class=MsoListParagraphCxSpLast><span style='mso-fareast-language:EN-US;
1978mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_63" o:spid="_x0000_i1051"
1979 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
1980 mso-wrap-style:square'>
1981 <v:imagedata src="SequentialTutorial_files/image015.png" o:title=""/>
1982</v:shape><![endif]--><![if !vml]><img width=576 height=494
1983src="SequentialTutorial_files/image066.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
1984
1985<h1>Step 2: Prepare for sequential fit. </h1>
1986
1987<p class=MsoListParagraph><o:p>&nbsp;</o:p></p>
1988
1989<p class=MsoNormal>There is one significant difference between fitting a
1990sequence of datasets versus fitting a single data set. Rather than fitting
1991lattice constants (for which there will be only one set for each phase in the
1992entire refinement), we will use the Hydrostatic/Elastic strain terms
1993(parameters &lt;p&gt;:&lt;h&gt;:Dxx) to treat the change in lattice parameters.
1994These items describe the change in lattice parameters and appear in the Phase
1995Data tab, where there is a set for each histogram assigned to the phase. We
1996will make a switch to use this for the current dataset, in preparation for the
1997sequential refinement with all datasets. </p>
1998
1999<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2000
2001<p class=MsoNormal>Also at this point we will temporarily remove variables that
2002could make the fit diverge as the lattice constants shift. As an example, when
2003initially fitting a model with peaks that overlap with the observed peaks, but
2004not very well, the fit might be improved by a change in the phase fractions
2005(that might eliminate our impurity CuO phase) or make peaks quite a bit broader
2006than appropriate, these changes are improbable and could result in a model that
2007is less correct than the starting point but still be a local LS minimum. In
2008such cases the best-fit model may never be found. Accordingly, we will turn off
2009refinement of all parameters except those that determine peak positions (the
2010Dxx terms) and the overall scale factor. We might include the background terms
2011since they are unlikely to affect convergence. </p>
2012
2013<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
2014
2015<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2016style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2017style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2018style='mso-bidi-font-weight:bold'>Select the first phase<b> (</b></span><b><span
2019style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2020mso-hansi-theme-font:major-latin'>CuCr2O4</span>) </b><span style='mso-bidi-font-weight:
2021bold'>and on the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
2022mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>General</span>
2023</b><span style='mso-bidi-font-weight:bold'>tab</span>, click on the <b
2024style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2025mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit
2026cell</span></b> option to <span style='mso-bidi-font-weight:bold'>turn off
2027refinement</span>. </p>
2028
2029<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2030style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2031 id="Picture_x0020_64" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:6in;
2032 height:164.25pt;visibility:visible;mso-wrap-style:square'>
2033 <v:imagedata src="SequentialTutorial_files/image017.png" o:title=""/>
2034</v:shape><![endif]--><![if !vml]><img width=576 height=219
2035src="SequentialTutorial_files/image067.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
2036
2037<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2038
2039<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2040style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2041style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>On
2042the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2043mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
2044tab, select <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span
2045style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2046mso-hansi-theme-font:major-latin'>D11</span></b><span style='mso-bidi-font-weight:
2047bold'>, </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2048major-latin;mso-hansi-theme-font:major-latin'>D22</span></b><span
2049style='mso-bidi-font-weight:bold'> and </span><b><span style='font-family:"Calibri",sans-serif;
2050mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D33</span></b><span
2051style='mso-bidi-font-weight:bold'> terms</span> to refine the lattice strain
2052terms. While here, to simplify convergence for the sequential refinement, where
2053lattice constants change significantly, <B>turn
2054off</B> the refinement of the <b>three size and mustrain terms and the phase fraction</b>.
2055The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2056mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
2057window should look something like</p>
2058
2059<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2060style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2061 id="Picture_x0020_65" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:6in;
2062 height:346.5pt;visibility:visible;mso-wrap-style:square'>
2063 <v:imagedata src="SequentialTutorial_files/image019.png" o:title=""/>
2064</v:shape><![endif]--><![if !vml]><img width=576 height=462
2065src="SequentialTutorial_files/image068.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
2066
2067<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2068
2069<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2070style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2071style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2072style='mso-bidi-font-weight:bold'>Click on the second phase</span> (<b
2073style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2074mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>)
2075and on the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2076major-latin;mso-hansi-theme-font:major-latin'>General</span></b><span
2077style='mso-bidi-font-weight:bold'> tab</span>, click on the <b><span
2078style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2079mso-hansi-theme-font:major-latin'>Refine unit cell</span></b><span
2080style='mso-bidi-font-weight:bold'> option</span> to turn off refinement. </p>
2081
2082<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2083
2084<p class=MsoListParagraphCxSpMiddle>On the <b><span style='font-family:"Calibri",sans-serif;
2085mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span
2086style='mso-bidi-font-weight:bold'> tab</span> for CuO, <span style='mso-bidi-font-weight:
2087bold'>click on the </span><b><span style='font-family:"Calibri",sans-serif;
2088mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D11</span></b><span
2089style='mso-bidi-font-weight:bold'>, </span><b><span style='font-family:"Calibri",sans-serif;
2090mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D22</span></b><span
2091style='mso-bidi-font-weight:bold'>, and </span><b><span style='font-family:
2092"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2093major-latin'>D33</span></b><span style='mso-bidi-font-weight:bold'> terms</span>
2094to refine the lattice strain terms and <span style='mso-bidi-font-weight:bold'>turn
2095off refinement of the phase fraction</span>.<span style='mso-spacerun:yes'> 
2096</span>We could refine the <b style='mso-bidi-font-weight:normal'><span
2097style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2098mso-hansi-theme-font:major-latin'>D13</span></b> term (which corresponds to the
2099CuO &#946;* angle), but we do not expect this to change much and expect the
2100refinement to be relatively insensitive to this, due to the small number of CuO
2101peaks that are in the pattern.)</p>
2102
2103<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2104
2105<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2106mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_66" o:spid="_x0000_i1048"
2107 type="#_x0000_t75" style='width:6in;height:303pt;visibility:visible;
2108 mso-wrap-style:square'>
2109 <v:imagedata src="SequentialTutorial_files/image021.png" o:title=""/>
2110</v:shape><![endif]--><![if !vml]><img width=576 height=404
2111src="SequentialTutorial_files/image069.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
2112
2113<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2114
2115<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2116style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2117style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Also
2118at this stage, <span style='mso-bidi-font-weight:bold'>turn off the all the
2119background refinement terms</span> by clicking on <b style='mso-bidi-font-weight:
2120normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2121major-latin;mso-hansi-theme-font:major-latin'>Background</span></b> on the
2122histogram tree item and removing checks from all items (be sure to click
2123elsewhere in the window before going on to the next step.) </p>
2124
2125<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2126
2127<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2128mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_67" o:spid="_x0000_i1047"
2129 type="#_x0000_t75" style='width:6in;height:211.5pt;visibility:visible;
2130 mso-wrap-style:square'>
2131 <v:imagedata src="SequentialTutorial_files/image023.png" o:title=""/>
2132</v:shape><![endif]--><![if !vml]><img width=576 height=282
2133src="SequentialTutorial_files/image070.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
2134
2135<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2136
2137<p class=MsoListParagraphCxSpMiddle>Likewise, for the histogram Sample
2138Parameters, <span style='mso-bidi-font-weight:bold'>turn off the<b> </b></span><b><span
2139style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2140mso-hansi-theme-font:major-latin'>Sample X displ.</span> </b><span
2141style='mso-bidi-font-weight:bold'>parameter</span> by clicking on the <b
2142style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2143mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
2144Parameters</span></b> item in the histogram entries.</p>
2145
2146<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2147mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_68" o:spid="_x0000_i1046"
2148 type="#_x0000_t75" style='width:6in;height:285.75pt;visibility:visible;
2149 mso-wrap-style:square'>
2150 <v:imagedata src="SequentialTutorial_files/image025.png" o:title=""/>
2151</v:shape><![endif]--><![if !vml]><img width=576 height=381
2152src="SequentialTutorial_files/image025.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
2153
2154<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2155style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2156style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
2157can confirm that the number of parameters is now 7 (3 Dxx terms for phase 1, 3
2158Dxx terms for phase 2 and a scale factor.) If the refinement is repeated, the
2159fit quality does not change, since these parameters are completely equivalent
2160to the previous. There may result in very small non-zero values for the Dxx
2161parameters, but these are much smaller than their uncertainties and are thus
2162within noise of zero. </p>
2163
2164<h1>Step 3: Import the remaining datasets.</h1>
2165
2166<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2167
2168<p class=MsoNormal>In this step we bring in the remaining data, duplicate the
2169histogram parameters as well as the phase/histogram parameters and set up to
2170perform a sequential fit. </p>
2171
2172<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2173
2174<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo8'><![if !supportLists]><span
2175style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2176style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
2177remaining datasets are read <span style='mso-bidi-font-weight:bold'>using<b> </b></span><b><span
2178style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2179mso-hansi-theme-font:major-latin'>Import/Powder Data/from GSAS powder data file</span></b>
2180to open a file browser. Again <span style='mso-bidi-font-weight:bold'>select<b>
2181</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2182major-latin;mso-hansi-theme-font:major-latin'>zip archive</span> </b><span
2183style='mso-bidi-font-weight:bold'>and the downloaded<b> </b></span><b><span
2184style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2185mso-hansi-theme-font:major-latin'>SeqTut.zip</span></b> file. <span
2186style='mso-bidi-font-weight:bold'>Select all the .</span><b><span
2187style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2188mso-hansi-theme-font:major-latin'>fxye</span></b><span style='mso-bidi-font-weight:
2189bold'> files</span> except <b style='mso-bidi-font-weight:normal'><span
2190style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2191mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b> (use of the filter can
2192again be helpful to show just the data file; press <b style='mso-bidi-font-weight:
2193normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2194major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b> and then
2195unselect the one unneeded file). </p>
2196
2197<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2198mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_69" o:spid="_x0000_i1045"
2199 type="#_x0000_t75" style='width:327pt;height:318pt;visibility:visible;
2200 mso-wrap-style:square'>
2201 <v:imagedata src="SequentialTutorial_files/image026.png" o:title=""/>
2202</v:shape><![endif]--><![if !vml]><img width=436 height=424
2203src="SequentialTutorial_files/image026.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
2204
2205<p class=MsoListParagraphCxSpMiddle>This time one must <span style='mso-bidi-font-weight:
2206bold'>select the instrument parameter file</span>. </p>
2207
2208<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2209mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_70" o:spid="_x0000_i1044"
2210 type="#_x0000_t75" style='width:6in;height:221.25pt;visibility:visible;
2211 mso-wrap-style:square'>
2212 <v:imagedata src="SequentialTutorial_files/image027.png" o:title=""/>
2213</v:shape><![endif]--><![if !vml]><img width=576 height=295
2214src="SequentialTutorial_files/image071.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
2215
2216<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2217
2218<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Set
2219all data sets to use the two phases</span>, as before in step 1 #6. </p>
2220
2221<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2222
2223<p class=MsoListParagraphCxSpMiddle>Note that the files will be
2224processed in the order they appear in the tree (or the reverse of that
2225order, as set in Controls). It will be most convenient if the files
2226are imported in a logical sequence, which could require multiple
2227Import operations to read the files in the desired order or to
2228rename files prior to reading so they are listed in the
2229correct order in the file browser. If files are not read in the
2230intended order, it will be necessary to
2231manually change the positions of the tree items (by dragging them with
2232the right mouse button pressed).
2233This is not an issue in this example, since the files are listing in a
2234zip file in the order they need to be read, but may be of concern
2235for other cases.
2236</p>
2237
2238<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2239
2240<p class=MsoListParagraphCxSpMiddle>Optional: Note that the default graphics
2241mode is to display the last dataset read in.<span style='mso-spacerun:yes'> 
2242</span>If you want to see the entire ensemble of data sets, click on the main
2243entry for any of the datasets (for example <b style='mso-bidi-font-weight:normal'><span
2244style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2245mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b>), click on
2246the frame of the plot window and press the “<b style='mso-bidi-font-weight:
2247normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2248major-latin;mso-hansi-theme-font:major-latin'>m</span></b>” key.<span
2249style='mso-spacerun:yes'>  </span>(Alternately, press the “<b style='mso-bidi-font-weight:
2250normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2251major-latin;mso-hansi-theme-font:major-latin'>K</span></b>” icon from the list
2252at the bottom of plot, between the “floppy disk” and “question mark” icons and
2253then select “<b style='mso-bidi-font-weight:normal'><span style='font-family:
2254"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2255major-latin'>m: toggle multidata plot</span></b>” from the pop-up window). The
2256‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2257mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>U</span></b>’,
2258’<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2259mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’,
2260’<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2261mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>R</span></b>’
2262&amp; ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2263mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>L</span></b>’
2264keys control the appearance of a ‘waterfall plot’. </p>
2265
2266<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2267mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_71" o:spid="_x0000_i1043"
2268 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2269 mso-wrap-style:square'>
2270 <v:imagedata src="SequentialTutorial_files/image029.png" o:title=""/>
2271</v:shape><![endif]--><![if !vml]><img width=576 height=494
2272src="SequentialTutorial_files/image072.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
2273
2274<p class=MsoListParagraphCxSpMiddle>You can then select the ‘<b
2275style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2276mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>C</span></b>’
2277key for a contour plot of all the data; use ‘<b style='mso-bidi-font-weight:
2278normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2279major-latin;mso-hansi-theme-font:major-latin'>U</span></b>’ and ‘<b
2280style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2281mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’
2282keys to change the contrast.</p>
2283
2284<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2285mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_72" o:spid="_x0000_i1042"
2286 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2287 mso-wrap-style:square'>
2288 <v:imagedata src="SequentialTutorial_files/image031.png" o:title=""/>
2289</v:shape><![endif]--><![if !vml]><img width=576 height=494
2290src="SequentialTutorial_files/image073.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
2291
2292<p class=MsoListParagraphCxSpLast>I’ve use ‘<b style='mso-bidi-font-weight:
2293normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2294major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’ to increase the
2295contrast &amp; zoomed in to a location that shows the effect of temperature on
2296the peak positions.</p>
2297
2298<h1>Step 4: Duplicate information across histograms.</h1>
2299
2300<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2301
2302<p class=MsoNormal>In this step we bring in the remaining data, duplicate the histogram
2303parameters as well as the phase/histogram parameters and set up to perform a
2304sequential fit. </p>
2305
2306<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2307
2308<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2309style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2310style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Copy
2311the histogram parameters from the first histogram to the new ones: <span
2312style='mso-bidi-font-weight:bold'>Select the original </span><b><span
2313style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2314mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b><span
2315style='mso-bidi-font-weight:bold'> entry</span>. Use menu command <b><span
2316style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2317mso-hansi-theme-font:major-latin'>Commands/Copy params</span></b>. </p>
2318
2319<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2320
2321<p class=MsoListParagraphCxSpMiddle>This causes a dialog box where the sections
2322to be copied are selected. </p>
2323
2324<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2325mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_73" o:spid="_x0000_i1041"
2326 type="#_x0000_t75" style='width:179.25pt;height:241.5pt;visibility:visible;
2327 mso-wrap-style:square'>
2328 <v:imagedata src="SequentialTutorial_files/image033.png" o:title=""/>
2329</v:shape><![endif]--><![if !vml]><img width=239 height=322
2330src="SequentialTutorial_files/image033.png" v:shapes="Picture_x0020_73"><![endif]></span></p>
2331
2332<p class=MsoListParagraphCxSpMiddle>We need to duplicate the <b
2333style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2334mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Limits</span></b>,
2335<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2336mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span></b>
2337and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2338mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
2339Parameters</span></b> between all histograms. The <b style='mso-bidi-font-weight:
2340normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2341major-latin;mso-hansi-theme-font:major-latin'>Instrument Parameters</span></b>
2342have not been changed in this exercise and are all read from the same
2343instrument parameter file, but there is no harm in copying them, so the default
2344entries do not need to be changed. <span style='mso-bidi-font-weight:bold'>Press<b>
2345</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2346major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>. Note that all
2347parameters are copied except measurement information such as setting angles,
2348temperature, etc. </p>
2349
2350<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2351
2352<p class=MsoListParagraphCxSpMiddle>An additional dialog window is shown which
2353asks which histograms should receive the parameters. <span style='mso-bidi-font-weight:
2354bold'>Press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
2355mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b><span
2356style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2357mso-hansi-theme-font:major-latin'> </span>to select all remaining histograms
2358and then <span style='mso-bidi-font-weight:bold'>press<b> </b></span><b><span
2359style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2360mso-hansi-theme-font:major-latin'>OK</span>.</b> </p>
2361
2362<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2363
2364<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2365mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_74" o:spid="_x0000_i1040"
2366 type="#_x0000_t75" style='width:203.25pt;height:318pt;visibility:visible;
2367 mso-wrap-style:square'>
2368 <v:imagedata src="SequentialTutorial_files/image034.png" o:title=""/>
2369</v:shape><![endif]--><![if !vml]><img width=271 height=424
2370src="SequentialTutorial_files/image034.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
2371
2372<p class=MsoListParagraphCxSpLast>That the copy has been performed can be
2373demonstrated by examining any of the other histogram plots (e.g. to see the
2374changed lower limit), etc. Next we need to copy the Phase/Histogram parameters
2375within each phase. </p>
2376
2377<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2378
2379<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2380style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2381style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2382style='mso-bidi-font-weight:bold'>Select the first phase</span> (<b
2383style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2384mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>)
2385and its <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2386major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span
2387style='mso-bidi-font-weight:bold'> tab</span>. Then do <b style='mso-bidi-font-weight:
2388normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2389major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit
2390Phase/</span></b><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2391major-latin;mso-hansi-theme-font:major-latin'>Copy data</span></b></p>
2392
2393<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2394style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2395 id="Picture_x0020_75" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:250.5pt;
2396 height:318pt;visibility:visible;mso-wrap-style:square'>
2397 <v:imagedata src="SequentialTutorial_files/image035.png" o:title=""/>
2398</v:shape><![endif]--><![if !vml]><img width=334 height=424
2399src="SequentialTutorial_files/image035.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
2400
2401<p class=MsoListParagraphCxSpMiddle>a dialog window appears to select where to
2402copy the parameters. Press the <b><span style='font-family:"Calibri",sans-serif;
2403mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b>
2404button and then <span style='mso-bidi-font-weight:bold'>press<b> </b></span><b><span
2405style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2406mso-hansi-theme-font:major-latin'>OK</span></b>.</p>
2407
2408<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2409
2410<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2411style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2412style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2413style='mso-bidi-font-weight:bold'>Copy the Phase/Histogram parameters within
2414the second phase</span> by clicking on it (<b style='mso-bidi-font-weight:normal'><span
2415style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2416mso-hansi-theme-font:major-latin'>CuO</span></b>) in the data tree (and
2417possibly on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2418"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2419major-latin'>Data</span></b> tab.) Then do <b style='mso-bidi-font-weight:normal'><span
2420style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2421mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit
2422Phase/Copy data</span></b> from the menu<b> </b>and <span style='mso-bidi-font-weight:
2423bold'>select the histograms</span> as done in the previous step</p>
2424
2425<h1>Step 5: Setup and start the sequential refinement. </h1>
2426
2427<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2428
2429<p class=MsoNormal>At this point we determine which histograms will be used in
2430the fit and set that the resulting parameters from the results of each refinement
2431will be used for the subsequent refinements.</p>
2432
2433<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2434
2435<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2436style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2437style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>First,
2438<span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
2439style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2440mso-hansi-theme-font:major-latin'>Controls</span> </b><span style='mso-bidi-font-weight:
2441bold'>item</span> in the data tree and press the <b><span style='font-family:
2442"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2443major-latin'>Select data</span> </b><span style='mso-bidi-font-weight:bold'>button</span>.
2444</p>
2445
2446<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2447mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_76" o:spid="_x0000_i1038"
2448 type="#_x0000_t75" style='width:6in;height:167.25pt;visibility:visible;
2449 mso-wrap-style:square'>
2450 <v:imagedata src="SequentialTutorial_files/image036.png" o:title=""/>
2451</v:shape><![endif]--><![if !vml]><img width=576 height=223
2452src="SequentialTutorial_files/image074.png" v:shapes="Picture_x0020_76"><![endif]></span></p>
2453
2454<p class=MsoListParagraphCxSpMiddle>This opens a window where all histograms can
2455be selected (it would be equally valid to skip the first histogram, since that
2456has already been fully fit). <span style='mso-bidi-font-weight:bold'>Press<b> </b></span><b><span
2457style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2458mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Set All</span>
2459</b><span style='mso-bidi-font-weight:bold'>and then<b> </b></span><b><span
2460style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2461mso-hansi-theme-font:major-latin'>OK</span></b> and note that the <b
2462style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2463mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Controls</span></b>
2464window now lists the number of datasets in the sequential refinement and two
2465new controls. </p>
2466
2467<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2468mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_77" o:spid="_x0000_i1037"
2469 type="#_x0000_t75" style='width:6in;height:162pt;visibility:visible;
2470 mso-wrap-style:square'>
2471 <v:imagedata src="SequentialTutorial_files/image038.png" o:title=""/>
2472</v:shape><![endif]--><![if !vml]><img width=576 height=216
2473src="SequentialTutorial_files/image075.png" v:shapes="Picture_x0020_77"><![endif]></span></p>
2474
2475<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2476
2477<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2478style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2479style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2480style='mso-bidi-font-weight:bold'>Check the<b> </b></span><b><span
2481style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2482mso-hansi-theme-font:major-latin'>Copy results to next histogram</span> </b><span
2483style='mso-bidi-font-weight:bold'>checkbox</span>. This is essential. If this
2484is not selected, then every refinement will start with the current parameters
2485(which are all identical, since they were set with the Copy operations.) The
2486first few refinements will go well, but after the temperature has changed
2487enough, the starting lattice parameters (determined from the cell and Dxx
2488values) will be too far off and the refinements will fail. </p>
2489
2490<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
2491
2492<p class=MsoListParagraphCxSpMiddle>Note that the Reverse order checkbox causes
2493the sequential refinement to start with the last histogram, not the first.
2494Sometimes this is useful, but not here. </p>
2495
2496<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2497
2498<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2499style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2500style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2501style='mso-bidi-font-weight:bold'>Change </span><b><span style='font-family:
2502"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2503major-latin'>Max cycles</span></b><span style='mso-bidi-font-weight:bold'> to<b>
2504</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2505major-latin;mso-hansi-theme-font:major-latin'>10</span>.</b> This is important,
2506so that refinements have enough cycles to fully adjust to the changes in
2507lattice parameters before being used as the starting point for the next
2508refinement. </p>
2509
2510<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
2511
2512<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2513style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2514style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2515the sequential refinement with <b><span style='font-family:"Calibri",sans-serif;
2516mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2517refine</span></b><span style='mso-bidi-font-weight:bold'>; this will take some
2518time as the refinement works its way through all the histograms.</span></p>
2519
2520<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2521
2522<p class=MsoListParagraphCxSpMiddle>Note that if the copy operations in <b
2523style='mso-bidi-font-weight:normal'>Step 4</b> were not performed correctly,
2524the parameters in each refinement will not agree and the refinement will stop
2525with an error such as this: </p>
2526
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2574" filled="f" strokecolor="#4f81bd">
2575  <v:path arrowok="t"/>
2576  <v:textbox>
2577   <![if !mso]>
2578   <table cellpadding=0 cellspacing=0 width="100%">
2579    <tr>
2580     <td><![endif]>
2581     <div>
2582     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>****
2583     ERROR - variable list for this histogram does not match previous<o:p></o:p></span></p>
2584     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2585     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>current
2586     histogram PWDR OH_04.fxye Bank 1 has 6 variables<o:p></o:p></span></p>
2587     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2588     in previous but not in current: 1::D22, 1::D33, 1::D11, <o:p></o:p></span></p>
2589     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2590     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Previous
2591     refinement has 7 variables<o:p></o:p></span></p>
2592     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2593     in current but not in previous: 1::Scale, 1::Mustrain;i, <o:p></o:p></span></p>
2594     <p class=MsoNormal><span style='font-family:"Cambria",serif'><o:p>&nbsp;</o:p></span></p>
2595     </div>
2596     <![if !mso]></td>
2597    </tr>
2598   </table>
2599   <![endif]></v:textbox>
2600  <w:wrap type="topAndBottom"/>
2601 </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'>
2602 <table cellpadding=0 cellspacing=0>
2603  <tr>
2604   <td width=48 height=0></td>
2605  </tr>
2606  <tr>
2607   <td></td>
2608   <td><img width=572 height=108 src="SequentialTutorial_files/image076.png"
2609   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;"
2610   v:shapes="Text_x0020_Box_x0020_3"></td>
2611  </tr>
2612 </table>
2613 </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
2614style='mso-ignore:vglayout' clear=ALL>
2615(This error results if the parameters for the second phase were not copied in
2616part 3 so that the phase fraction and strain broadening are retained for all
2617but the first histogram and the 1::D<i style='mso-bidi-font-style:normal'>ii</i>
2618terms are only included the first.)</p>
2619
2620<h1>Step 6: Examine the sequential refinement results.</h1>
2621
2622<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2623
2624<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l3 level1 lfo14'><![if !supportLists]><span
2625style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2626style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>When
2627the refinement completes, a window will be displayed where you are asked if you
2628want to load the results:</p>
2629
2630<p class=MsoNormal style='text-indent:.5in'><span style='mso-fareast-language:
2631EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_78"
2632 o:spid="_x0000_i1036" type="#_x0000_t75" style='width:274.5pt;height:91.5pt;
2633 visibility:visible;mso-wrap-style:square'>
2634 <v:imagedata src="SequentialTutorial_files/image041.png" o:title=""/>
2635</v:shape><![endif]--><![if !vml]><img width=366 height=122
2636src="SequentialTutorial_files/image041.png" v:shapes="Picture_x0020_78"><![endif]></span></p>
2637
2638<p class=MsoListParagraphCxSpFirst><span style='mso-bidi-font-weight:bold'>After
2639doing </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2640major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>, the <b
2641style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2642mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sequential
2643Results</span></b> item in the data tree is automatically selected, which
2644displays a summary of the refinement results as a large table. </p>
2645
2646<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2647
2648<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2649mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_79" o:spid="_x0000_i1035"
2650 type="#_x0000_t75" style='width:6in;height:247.5pt;visibility:visible;
2651 mso-wrap-style:square'>
2652 <v:imagedata src="SequentialTutorial_files/image042.png" o:title=""/>
2653</v:shape><![endif]--><![if !vml]><img width=576 height=330
2654src="SequentialTutorial_files/image077.png" v:shapes="Picture_x0020_79"><![endif]></span></p>
2655
2656<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2657
2658<p class=MsoListParagraphCxSpMiddle>The second column shows the weighted profile
2659R-factor, from each fit. This shows a steady increase with temperature, as
2660might be expected if there were a systematic change in some sample parameters,
2661such as strain or background or even atomic coordinates (which have not yet
2662been fit). The &#916;&#967;<sup>2</sup> value in the third column shows the
2663percent improvement in &#967;<sup>2</sup> seen in the last cycle of refinement.
2664(If this changes from 4.1 to 4.0, then the value will be 100*(4.1-4.0)/4.0, or
26652.5). Since the convergence criterion in the controls is 0.0001 (or 0.01%) we
2666can see that only one refinement failed to converge. However, these shifts are
2667still quite small, so that there is no reason to provide further cycles of
2668refinement without adding new variable parameters. </p>
2669
2670<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2671
2672<p class=MsoListParagraphCxSpMiddle>Subsequent columns will show any of the
2673sample parameters that vary across the datasets, here only temperature and then
2674the direct cell lattice constants for each phase, generated from the A<i
2675style='mso-bidi-font-style:normal'>x</i> and D<i style='mso-bidi-font-style:
2676normal'>ij</i> terms. Scrolling further shows the values of each refined
2677parameter. </p>
2678
2679<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2680
2681<p class=MsoListParagraphCxSpMiddle>Before going further, it is useful to
2682review the trends in the lattice parameters as a sanity check. This can be done
2683by <span style='mso-bidi-font-weight:bold'>double-clicking on a column of the
2684table</span>, such as the <b style='mso-bidi-font-weight:normal'><span
2685style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2686mso-hansi-theme-font:major-latin'>0::b</span></b> parameter, which displays
2687this plot:</p>
2688
2689<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2690
2691<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2692mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_80" o:spid="_x0000_i1034"
2693 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2694 mso-wrap-style:square'>
2695 <v:imagedata src="SequentialTutorial_files/image044.png" o:title=""/>
2696</v:shape><![endif]--><![if !vml]><img width=576 height=494
2697src="SequentialTutorial_files/image078.png" v:shapes="Picture_x0020_80"><![endif]></span></p>
2698
2699<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2700
2701<p class=MsoListParagraphCxSpMiddle>Pressing the “<b style='mso-bidi-font-weight:
2702normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2703major-latin;mso-hansi-theme-font:major-latin'>K</span></b>” icon or <span
2704style='mso-bidi-font-weight:bold'>pressing the “</span><b><span
2705style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2706mso-hansi-theme-font:major-latin'>s</span></b><span style='mso-bidi-font-weight:
2707bold'>” key</span> brings up a menu where the x-axis can be selected as
2708Temperature. If the plot fails to update, click on another column and then
2709return to the original column. </p>
2710
2711<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2712
2713<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2714mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_81" o:spid="_x0000_i1033"
2715 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2716 mso-wrap-style:square'>
2717 <v:imagedata src="SequentialTutorial_files/image046.png" o:title=""/>
2718</v:shape><![endif]--><![if !vml]><img width=576 height=494
2719src="SequentialTutorial_files/image079.png" v:shapes="Picture_x0020_81"><![endif]></span></p>
2720
2721<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
2722
2723<h1>Step 7: Continue the sequential refinement. </h1>
2724
2725<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2726
2727<p class=MsoNormal>At this point we choose to continue the refinements from
2728their current values (note that the <b style='mso-bidi-font-weight:normal'><span
2729style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2730mso-hansi-theme-font:major-latin'>Copy results to next histogram</span></b>
2731checkbox is automatically unchecked after a successful sequential refinement)
2732including some additional parameters in the refinement. We will do this is a
2733few steps. </p>
2734
2735<p class=MsoListParagraph 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'>1.<span
2737style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2738style='mso-bidi-font-weight:bold'>Restore the refinement of background
2739parameters</span> as before for any one histogram and then <span
2740style='mso-bidi-font-weight:bold'>use the<b> </b></span><b><span
2741style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2742mso-hansi-theme-font:major-latin'>File/Copy flags</span></b> menu item to copy
2743these refinement flags (only) to all other histograms. NB: <b style='mso-bidi-font-weight:
2744normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2745major-latin;mso-hansi-theme-font:major-latin'>Copy</span></b> would copy the
2746parameter values as well; probably don’t want to do that here. </p>
2747
2748<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2749
2750<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2751style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2752style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2753</span></span></span><![endif]>Likewise, in the Sample Parameters tree item
2754<span style='mso-bidi-font-weight:bold'>include the<b> </b></span><b><span
2755style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2756mso-hansi-theme-font:major-latin'>Sample X displ</span></b> parameter and again
2757use the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2758major-latin;mso-hansi-theme-font:major-latin'>Command/Copy flags</span> </b><span
2759style='mso-bidi-font-weight:bold'>menu item<b>.</b></span> </p>
2760
2761<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2762
2763<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2764style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2765style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>For
2766Phase parameters <span style='mso-bidi-font-weight:bold'> in the Data
2767section, add the three
2768broadening terms</span> for the CuCr<sub>2</sub>O<sub>4</sub> phase and do <b
2769style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2770mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
2771major-latin'>Edit Phase/Copy flags</span></b>. (Important: not Copy!) For the <span
2772style='mso-bidi-font-weight:bold'>CuO phase, add refinement of the single sample broadening
2773term and the remaining lattice parameter</span> via the <b style='mso-bidi-font-weight:
2774normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2775major-latin;mso-hansi-theme-font:major-latin'>D13</span></b> term.<span
2776style='mso-spacerun:yes'>  </span>Again, do <b style='mso-bidi-font-weight:
2777normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2778major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit
2779Phase/Copy flags</span></b>. Note that an additional step is needed in order to
2780vary Phase fractions, as will be discussed below. </p>
2781
2782<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2783
2784<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2785style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2786style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2787the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
2788mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2789refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The
2790fits are significantly improved at higher temperatures, with R<sub>wp</sub>
2791values between 13.8 and 17.</p>
2792
2793<h1>Step 8: Further sequential refinements. </h1>
2794
2795<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2796
2797<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2798style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2799style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>We
2800can now add the phase fractions into the refinement, by clicking on the <b
2801style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2802mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase
2803fraction</span></b> checkbox in the Phase/Data tab. Do this for each
2804Phase followed by use of <b style='mso-bidi-font-weight:normal'><span
2805style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2806mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit Phase/</span></b><b
2807style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2808mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Copy
2809Flags</span></b>. However, a constraint is still needed as before, but
2810to be applied to each histogram. Constraints entered with a specific histogram
2811number, as was done before, will be ignored. For sequential
2812refinements, only constraints where the histogram number is specified
2813as "*" are used.
2814
2815<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2816
2817<p class=MsoListParagraphCxSpMiddle>To set up the new constraint, <span
2818style='mso-bidi-font-weight:bold'>click on the </span><b><span
2819style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2820mso-hansi-theme-font:major-latin'>Constraints</span></b><span style='mso-bidi-font-weight:
2821bold'> item</span> in the data tree and the <b><span style='font-family:"Calibri",sans-serif;
2822mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Select tab/Histogram/Phase</span></b><span
2823style='mso-bidi-font-weight:bold'> menu item</span>, and then <span
2824style='mso-bidi-font-weight:bold'>click on the </span><b><span
2825style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2826mso-hansi-theme-font:major-latin'>Edit Constr./Add constraint equation</span></b>
2827menu item. From the menu, we either <b><span style='font-family:"Calibri",sans-serif;
2828mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>0:*:Scale</span></b><span
2829style='mso-bidi-font-weight:bold'> or </span><b><span style='font-family:"Calibri",sans-serif;
2830mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
2831major-latin'>1:*:Scale</span></b><span style='mso-bidi-font-weight:bold'> wild
2832card phase fraction</span>; they are at the bottom of each set </p>
2833
2834<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2835style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2836 id="Picture_x0020_83" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:6in;
2837 height:276pt;visibility:visible;mso-wrap-style:square'>
2838 <v:imagedata src="SequentialTutorial_files/image050.png" o:title=""/>
2839</v:shape><![endif]--><![if !vml]><img width=576 height=368
2840src="SequentialTutorial_files/image081.png" v:shapes="Picture_x0020_83"><![endif]></span></p>
2841
2842<p class=MsoListParagraphCxSpMiddle>There will only be one possible matching variable
2843in the next window, so <span style='mso-bidi-font-weight:bold'>select that and
2844press </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2845major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.</p>
2846
2847<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2848mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_84" o:spid="_x0000_i1030"
2849 type="#_x0000_t75" style='width:6in;height:161.25pt;visibility:visible;
2850 mso-wrap-style:square'>
2851 <v:imagedata src="SequentialTutorial_files/image052.png" o:title=""/>
2852</v:shape><![endif]--><![if !vml]><img width=576 height=215
2853src="SequentialTutorial_files/image052.png" v:shapes="Picture_x0020_84"><![endif]></span></p>
2854
2855<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2856
2857<p class=MsoListParagraphCxSpMiddle>The initial and the most recently defined
2858constraints will then be shown. </p>
2859
2860<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2861mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_85" o:spid="_x0000_i1029"
2862 type="#_x0000_t75" style='width:6in;height:137.25pt;visibility:visible;
2863 mso-wrap-style:square'>
2864 <v:imagedata src="SequentialTutorial_files/image053.png" o:title=""/>
2865</v:shape><![endif]--><![if !vml]><img width=576 height=183
2866src="SequentialTutorial_files/image082.png" v:shapes="Picture_x0020_85"><![endif]></span></p>
2867
2868<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2869
2870<p class=MsoListParagraphCxSpMiddle>These two constraints do not
2871interfere, since the first will be used during a non-sequential
2872refinement and the second is used only for sequential fits, but if
2873desired the first constraint can be deleted by pressing the </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2874major-latin;mso-hansi-theme-font:major-latin'>Delete</span></b><span
2875style='mso-bidi-font-weight:bold'> button for the first</span> one to remove
2876it, but this is optional.</p>
2877
2878<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2879
2880<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2881style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2882style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2883the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
2884mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2885refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item<b>.</b></span>
2886Five new columns appear at the end of the table for <b style='mso-bidi-font-weight:
2887normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2888major-latin;mso-hansi-theme-font:major-latin'>::constr0</span></b> (generated
2889by the constraint) and the selected variables, <b style='mso-bidi-font-weight:
2890normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2891major-latin;mso-hansi-theme-font:major-latin'>0:*:Scale</span></b> and <b
2892style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2893mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1:*:Scale</span></b>. Also
2894included are the weight fractions for each phase. Note that the phase
2895fractions all add to one.
2896Changes to the R<sub>wp</sub> values are quite small, even though the value for
2897the minor phase changes significantly. This indicates that the refinement is
2898relatively insensitive to these values.
2899</p>
2900
2901<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2902mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_88" o:spid="_x0000_i1027"
2903 type="#_x0000_t75" style='width:6in;height:198pt;visibility:visible;
2904 mso-wrap-style:square'>
2905 <v:imagedata src="SequentialTutorial_files/image057.png" o:title=""/>
2906</v:shape><![endif]--><![if !vml]><img width=576 height=264
2907src="SequentialTutorial_files/image084.png" v:shapes="Picture_x0020_88"><![endif]></span></p>
2908
2909<h1>Step 9: Complete the sequential refinement. </h1>
2910
2911<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2912
2913<p class=MsoListParagraphCxSpMiddle>The last thing we will add to the
2914refinement will be atomic parameters. Note that these are handled a bit
2915differently than the previous things we have refined. There is only one set of
2916coordinates for each phase and these will be refined for each histogram, but
2917are not saved individually, except in the summary table.<span
2918style='mso-spacerun:yes'>  </span>If we restart the refinement, the coordinates
2919from the last histogram will be used to fit the first. The Reverse order
2920checkbox on the Controls causes the sequential refinement to start with the
2921last histogram, which would avoid this problem. </p>
2922
2923<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2924
2925<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Select
2926the </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2927major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span
2928style='mso-bidi-font-weight:bold'> phase</span> to and then the <b
2929style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2930mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Atoms</span></b>
2931tab. <span style='mso-bidi-font-weight:bold'>Double-click on the </span><b><span
2932style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2933mso-hansi-theme-font:major-latin'>refine</span></b><span style='mso-bidi-font-weight:
2934bold'> label</span> at the top of the atoms table, a refinement controls dialog
2935opens, <span style='mso-bidi-font-weight:bold'>select </span><b><span
2936style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2937mso-hansi-theme-font:major-latin'>X</span></b><span style='mso-bidi-font-weight:
2938bold'> to refine coordinates (only O has coordinates not fixed by symmetry) and
2939</span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2940major-latin;mso-hansi-theme-font:major-latin'>U</span></b> to refine the atomic
2941displacement (Uiso) values.<span style='mso-spacerun:yes'>  </span><span
2942style='mso-bidi-font-weight:bold'>Press </span><b><span style='font-family:
2943"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2944major-latin'>OK</span></b><span style='mso-bidi-font-weight:bold'>.</span> </p>
2945
2946<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2947mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_89" o:spid="_x0000_i1026"
2948 type="#_x0000_t75" style='width:171.75pt;height:150pt;visibility:visible;
2949 mso-wrap-style:square'>
2950 <v:imagedata src="SequentialTutorial_files/image059.png" o:title=""/>
2951</v:shape><![endif]--><![if !vml]><img width=229 height=200
2952src="SequentialTutorial_files/image059.png" v:shapes="Picture_x0020_89"><![endif]></span></p>
2953
2954<p class=MsoListParagraphCxSpMiddle>Note the change in the atom table.</p>
2955
2956<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2957mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_90" o:spid="_x0000_i1025"
2958 type="#_x0000_t75" style='width:6in;height:126pt;visibility:visible;
2959 mso-wrap-style:square'>
2960 <v:imagedata src="SequentialTutorial_files/image060.png" o:title=""/>
2961</v:shape><![endif]--><![if !vml]><img width=576 height=168
2962src="SequentialTutorial_files/image085.png" v:shapes="Picture_x0020_90"><![endif]></span></p>
2963
2964<p class=MsoListParagraphCxSpMiddle>Note that since these parameters are shared
2965directly in all histograms, no Copy or Copy flags menu item is needed or even
2966available. </p>
2967
2968<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2969
2970<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2971style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
2972style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2973the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
2974mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2975refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The
2976fits are significantly improved at higher temperatures, with R<sub>wp</sub>
2977values between 13.8 and 16.4. Be sure to save the project file by <span
2978style='mso-bidi-font-weight:bold'>selecting the </span><b><span
2979style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2980mso-hansi-theme-font:major-latin'>File/Save project</span></b><span
2981style='mso-bidi-font-weight:bold'> menu item</span>, since this will used in a
2982later tutorial.</p>
2983
2984<p>This completes the sequential refinement tutorial, although many more things
2985could be attempted to further improve the refinement quality. In the <b
2986style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2987mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Parametric Fitting
2988and Pseudo Variables for Sequential Fits</span></b> tutorial, functions of
2989fitted parameters are computed and plotted and results are fitted to equations
2990of state.</p>
2991
2992</div>
2993
2994</body>
2995
2996</html>
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