source: Tutorials/TOF Calibration/Calibration of a TOF powder diffractometer.htm @ 1745

Last change on this file since 1745 was 1745, checked in by vondreele, 7 years ago

changes to various tutorials - mostly getting file references correct & removing hyperlinks

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413  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
414  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
415  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
416  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
417  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
418  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
419  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
420  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
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422   Name="List Paragraph"/>
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424  <w:LsdException Locked="false" Priority="30" QFormat="true"
425   Name="Intense Quote"/>
426  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
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428  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
429  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
430  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
431  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
432  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
433  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
434  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
435  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
436  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
437  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
438  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
439  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
440  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
441  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
442  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
443  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
444  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
445  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
446  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
447  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
448  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
449  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
450  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
451  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
452  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
453  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
454  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
455  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
456  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
457  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
458  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
459  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
460  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
461  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
462  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
463  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
464  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
465  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
466  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
467  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
468  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
469  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
470  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
471  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
472  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
473  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
474  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
475  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
476  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
477  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
478  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
479  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
480  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
481  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
482  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
483  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
484  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
485  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
486  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
487  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
488  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
489  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
490  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
491  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
492  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
493  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
494  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
495  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
496  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
497  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
498  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
499  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
500  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
501  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
502  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
503  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
504  <w:LsdException Locked="false" Priority="19" QFormat="true"
505   Name="Subtle Emphasis"/>
506  <w:LsdException Locked="false" Priority="21" QFormat="true"
507   Name="Intense Emphasis"/>
508  <w:LsdException Locked="false" Priority="31" QFormat="true"
509   Name="Subtle Reference"/>
510  <w:LsdException Locked="false" Priority="32" QFormat="true"
511   Name="Intense Reference"/>
512  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
513  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
514   UnhideWhenUsed="true" Name="Bibliography"/>
515  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
516   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
517  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
518  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
519  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
520  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
521  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
522  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
523  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
524  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
525  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
526  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
527  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
528  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
529  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
530  <w:LsdException Locked="false" Priority="46"
531   Name="Grid Table 1 Light Accent 1"/>
532  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
533  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
534  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
535  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
536  <w:LsdException Locked="false" Priority="51"
537   Name="Grid Table 6 Colorful Accent 1"/>
538  <w:LsdException Locked="false" Priority="52"
539   Name="Grid Table 7 Colorful Accent 1"/>
540  <w:LsdException Locked="false" Priority="46"
541   Name="Grid Table 1 Light Accent 2"/>
542  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
543  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
544  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
545  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
546  <w:LsdException Locked="false" Priority="51"
547   Name="Grid Table 6 Colorful Accent 2"/>
548  <w:LsdException Locked="false" Priority="52"
549   Name="Grid Table 7 Colorful Accent 2"/>
550  <w:LsdException Locked="false" Priority="46"
551   Name="Grid Table 1 Light Accent 3"/>
552  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
553  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
554  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
555  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
556  <w:LsdException Locked="false" Priority="51"
557   Name="Grid Table 6 Colorful Accent 3"/>
558  <w:LsdException Locked="false" Priority="52"
559   Name="Grid Table 7 Colorful Accent 3"/>
560  <w:LsdException Locked="false" Priority="46"
561   Name="Grid Table 1 Light Accent 4"/>
562  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
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566  <w:LsdException Locked="false" Priority="51"
567   Name="Grid Table 6 Colorful Accent 4"/>
568  <w:LsdException Locked="false" Priority="52"
569   Name="Grid Table 7 Colorful Accent 4"/>
570  <w:LsdException Locked="false" Priority="46"
571   Name="Grid Table 1 Light Accent 5"/>
572  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
573  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
574  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
575  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
576  <w:LsdException Locked="false" Priority="51"
577   Name="Grid Table 6 Colorful Accent 5"/>
578  <w:LsdException Locked="false" Priority="52"
579   Name="Grid Table 7 Colorful Accent 5"/>
580  <w:LsdException Locked="false" Priority="46"
581   Name="Grid Table 1 Light Accent 6"/>
582  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
583  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
584  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
585  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
586  <w:LsdException Locked="false" Priority="51"
587   Name="Grid Table 6 Colorful Accent 6"/>
588  <w:LsdException Locked="false" Priority="52"
589   Name="Grid Table 7 Colorful Accent 6"/>
590  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
591  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
592  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
593  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
594  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
595  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
596  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
597  <w:LsdException Locked="false" Priority="46"
598   Name="List Table 1 Light Accent 1"/>
599  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
600  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
601  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
602  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
603  <w:LsdException Locked="false" Priority="51"
604   Name="List Table 6 Colorful Accent 1"/>
605  <w:LsdException Locked="false" Priority="52"
606   Name="List Table 7 Colorful Accent 1"/>
607  <w:LsdException Locked="false" Priority="46"
608   Name="List Table 1 Light Accent 2"/>
609  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
610  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
611  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
612  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
613  <w:LsdException Locked="false" Priority="51"
614   Name="List Table 6 Colorful Accent 2"/>
615  <w:LsdException Locked="false" Priority="52"
616   Name="List Table 7 Colorful Accent 2"/>
617  <w:LsdException Locked="false" Priority="46"
618   Name="List Table 1 Light Accent 3"/>
619  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
620  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
621  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
622  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
623  <w:LsdException Locked="false" Priority="51"
624   Name="List Table 6 Colorful Accent 3"/>
625  <w:LsdException Locked="false" Priority="52"
626   Name="List Table 7 Colorful Accent 3"/>
627  <w:LsdException Locked="false" Priority="46"
628   Name="List Table 1 Light Accent 4"/>
629  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
630  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
631  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
632  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
633  <w:LsdException Locked="false" Priority="51"
634   Name="List Table 6 Colorful Accent 4"/>
635  <w:LsdException Locked="false" Priority="52"
636   Name="List Table 7 Colorful Accent 4"/>
637  <w:LsdException Locked="false" Priority="46"
638   Name="List Table 1 Light Accent 5"/>
639  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
640  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
641  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
642  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
643  <w:LsdException Locked="false" Priority="51"
644   Name="List Table 6 Colorful Accent 5"/>
645  <w:LsdException Locked="false" Priority="52"
646   Name="List Table 7 Colorful Accent 5"/>
647  <w:LsdException Locked="false" Priority="46"
648   Name="List Table 1 Light Accent 6"/>
649  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
650  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
651  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
652  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
653  <w:LsdException Locked="false" Priority="51"
654   Name="List Table 6 Colorful Accent 6"/>
655  <w:LsdException Locked="false" Priority="52"
656   Name="List Table 7 Colorful Accent 6"/>
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1130<body lang=EN-US link=black vlink=purple style='tab-interval:.5in'>
1131
1132<div class=WordSection1>
1133
1134<p class=MsoNormal><span class=Heading1Char><span style='font-size:24.0pt'>Calibration
1135of a TOF powder diffractometer</span></span><b><span style='font-size:14.0pt;
1136color:#365F91;mso-themecolor:accent1;mso-themeshade:191'><o:p></o:p></span></b></p>
1137
1138<p class=MsoNormal>In this tutorial, data collected on the SNS instrument
1139POWGEN, are used. The calibration process will use the fitted positions of all
1140visible peaks in a pattern of NIST SRM 660b La<sup>10</sup>B<sub>6</sub>
1141(a=4.15689Å) obtained in a multiple single peak fit. The positions will be
1142compared to those expected from the known lattice parameters to establish the
1143diffractometer constants (<span class=SpellE>difC</span>, <span class=SpellE>difA</span>,
1144<span class=SpellE>difB</span> and Zero) used for calculating TOF peak
1145positions from d-<span class=SpellE>spacings</span>. For the second part of
1146this tutorial, the suite of peaks will be extended to include every visible
1147peak in the pattern and the peak fitting will include the various profile
1148coefficients thus fully describing the instrument contribution to the peak
1149profiles. Note that menu entries and user input are shown in bold face below as
1150<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1151mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1152Calibri;mso-bidi-theme-font:minor-latin'>Help/About GSAS-II</span></b>, which
1153lists first the name of the menu (here <b style='mso-bidi-font-weight:normal'><span
1154style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1155mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1156minor-latin'>Help</span></b>) and second the name of the entry in the menu
1157(here <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1158mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1159Calibri;mso-bidi-theme-font:minor-latin'>About GSAS-II</span></b>).</p>
1160
1161<p class=MsoNormal>If you have not done so already, <u><span style='color:#0070C0'><a
1162href="Starting%20GSAS.htm"><span style='color:windowtext;text-decoration:none;
1163text-underline:none'>start GSAS-II</span></a></span></u>.</p>
1164
1165<h1>Part I. Determine the diffractometer constants</h1>
1166
1167<h2>Step 1: Read in the data file</h2>
1168
1169<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Use the <b
1170style='mso-bidi-font-weight:normal'>Import/Powder data/from GSAS powder data
1171file</b> menu item to read the data file into the current GSAS-II project. </p>
1172
1173<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
1174
1175<p class=MsoNormal>A file selection dialog will be shown; its appearance will
1176depend on your OS. Change the search directory to <b style='mso-bidi-font-weight:
1177normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1178minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1179mso-bidi-theme-font:minor-latin'>/exercises/TOF Calibration</span></b> and then
1180select the file <b style='mso-bidi-font-weight:normal'><span style='font-family:
1181"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1182minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>PG3_17541.gsa</span></b>
1183and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1184mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1185Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>.<span
1186style='mso-no-proof:yes'> A window will appear “</span><b style='mso-bidi-font-weight:
1187normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1188minor-latin;mso-hansi-theme-font:minor-latin;mso-no-proof:yes'>Is this the file
1189you want?</span></b><span style='mso-no-proof:yes'>”. Press </span><b
1190style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1191mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-no-proof:
1192yes'>Yes</span></b><span style='mso-no-proof:yes'>. The file selection dialog
1193will reappear; select the </span><b style='mso-bidi-font-weight:normal'><span
1194style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1195mso-hansi-theme-font:minor-latin;mso-no-proof:yes'>PGHR_60-2015A.prm</span></b><span
1196style='mso-no-proof:yes'> file. It contains the POWGEN instrument parameters
1197provided along with the data; this file is in the old GSAS iparm file format
1198and does not include all the instrument parameters used by GSAS-II. This is what
1199we will be improving in this tutorial.<o:p></o:p></span></p>
1200
1201<p class=MsoNormal><span style='mso-no-proof:yes'><o:p>&nbsp;</o:p></span></p>
1202
1203<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1204 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1205 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1206 <v:stroke joinstyle="miter"/>
1207 <v:formulas>
1208  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1209  <v:f eqn="sum @0 1 0"/>
1210  <v:f eqn="sum 0 0 @1"/>
1211  <v:f eqn="prod @2 1 2"/>
1212  <v:f eqn="prod @3 21600 pixelWidth"/>
1213  <v:f eqn="prod @3 21600 pixelHeight"/>
1214  <v:f eqn="sum @0 0 1"/>
1215  <v:f eqn="prod @6 1 2"/>
1216  <v:f eqn="prod @7 21600 pixelWidth"/>
1217  <v:f eqn="sum @8 21600 0"/>
1218  <v:f eqn="prod @7 21600 pixelHeight"/>
1219  <v:f eqn="sum @10 21600 0"/>
1220 </v:formulas>
1221 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1222 <o:lock v:ext="edit" aspectratio="t"/>
1223</v:shapetype><v:shape id="Picture_x0020_15" o:spid="_x0000_i1057" type="#_x0000_t75"
1224 style='width:300pt;height:187.5pt;visibility:visible;mso-wrap-style:square'>
1225 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image001.png"
1226  o:title=""/>
1227</v:shape><![endif]--><![if !vml]><img border=0 width=400 height=250
1228src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image001.png"
1229v:shapes="Picture_x0020_15"><![endif]></span></p>
1230
1231<p class=MsoNormal>At this point the data tree window will have several entries
1232and the powder pattern will appear. Although it is not necessary in this case,
1233you may wish to change the limits (green &amp; red vertical dashed lines). If
1234so select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1235"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1236minor-latin'>Limits</span></b> item in the GSASII Data tree under <b
1237style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1238mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
1239PG3_17541.gsa Bank 1</span></b> and set them as appropriate (usually due to
1240unusable data at the ends of the pattern).</p>
1241
1242<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1243style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_16"
1244 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:468.75pt;height:402pt;
1245 visibility:visible;mso-wrap-style:square'>
1246 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image002.png"
1247  o:title=""/>
1248</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=536
1249src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image003.png"
1250v:shapes="Picture_x0020_16"><![endif]></span></b><span
1251style='mso-spacerun:yes'> </span><b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
1252
1253<h2><span style='mso-spacerun:yes'> </span>Step 2: Select peaks</h2>
1254
1255<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
1256style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1257mso-hansi-theme-font:minor-latin'>PWDR PG3_17541.gsa Bank 1 </span></b>GSASII
1258Data tree item find the <b style='mso-bidi-font-weight:normal'><span
1259style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1260mso-hansi-theme-font:minor-latin'>Peak List</span></b> entry; it will be empty.
1261Select the menu item <b style='mso-bidi-font-weight:normal'><span
1262style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1263mso-hansi-theme-font:minor-latin'>Peak Fitting/Auto search</span></b> to
1264populate the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1265"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1266minor-latin'>Peak List</span></b>. This will select almost every peak in the
1267pattern (I got 66 peaks).</p>
1268
1269<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1270 id="Picture_x0020_17" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:466.5pt;
1271 height:399.75pt;visibility:visible;mso-wrap-style:square'>
1272 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image004.png"
1273  o:title=""/>
1274</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=533
1275src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image005.png"
1276v:shapes="Picture_x0020_17"><![endif]></span></p>
1277
1278<p class=MsoNormal>However, it can fail by selecting a peak multiple times if
1279the data is too noisy. You should check through the list and eliminate any
1280close duplicates (in this instance there didn’t appear to be any). A peak can
1281be eliminated by placing the cursor on the vertical blue line and pressing the
1282right mouse button; the line should vanish and the entry in the table deleted.
1283Notice that the position for the highest TOF peak is misplaced. You can shift
1284it by placing the cursor on the blue line and with the left mouse button down,
1285drag the line to match the peak top (zooming in before can help). If you want
1286you can add more of the unpicked lines to the list (I didn’t). To do this
1287(zooming in helps) place the cursor on a data point at the top of a peak and
1288press the left mouse button. It is easiest to proceed from right to left so the
1289tool tip stays out of the way as you work. For any of these operations the zoom
1290buttons at the bottom left of the plot window must be turned off (NB: one is
1291turned on in the above plot).</p>
1292
1293<h2>Step 3: Fit peaks</h2>
1294
1295<p class=MsoNormal>To do the initial fit to the peaks, select the <b
1296style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1297mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak
1298Fitting/<span class=SpellE>Peakfit</span></span></b> menu item in the <b
1299style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1300mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>
1301data window. GSAS-II will ask for a project name before continuing, enter a
1302name (I chose <b style='mso-bidi-font-weight:normal'><span style='font-family:
1303"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1304minor-latin'>calibrate</span></b>). The project file (<span class=SpellE><b
1305style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1306mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>calibrate.gpx</span></b></span>)
1307will be written into your local directory selected in the File Dialog; then the
1308refinement will proceed. The resulting plot will look like (I keyed ‘<b
1309style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1310mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>s</span></b>’
1311and ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1312mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>q</span></b>’
1313on the plot to get a <span class=SpellE>sqrt</span>(I) vs q plot which spread
1314out the peaks a bit better than a I vs TOF plot).</p>
1315
1316<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1317 id="Picture_x0020_4" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:525pt;
1318 height:450pt;visibility:visible;mso-wrap-style:square'>
1319 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image006.png"
1320  o:title=""/>
1321</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1322src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image006.png"
1323v:shapes="Picture_x0020_4"><![endif]></span></p>
1324
1325<p class=MsoNormal>The fit to the background can be improved by adding more
1326terms; I set the number of <span class=SpellE>chebyschev</span> terms to <b
1327style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1328mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>6</span></b>.
1329The peak positions should also be refined; to set them go back to the <b
1330style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1331mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>
1332data window, select one of the items under the 1<sup>st</sup> <b
1333style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1334mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
1335column, select the “<b style='mso-bidi-font-weight:normal'><span
1336style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1337mso-hansi-theme-font:minor-latin'>refine</span></b>” box (the column will turn
1338blue), then press <b style='mso-bidi-font-weight:normal'><span
1339style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1340mso-hansi-theme-font:minor-latin'>y</span></b>. All the position refine boxes
1341will be checked. Then repeat the <b style='mso-bidi-font-weight:normal'><span
1342style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1343mso-hansi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>Peakfit</span></span></b>
1344menu item; a new plot will appear with a better fit.</p>
1345
1346<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1347 id="Picture_x0020_5" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:525pt;
1348 height:450pt;visibility:visible;mso-wrap-style:square'>
1349 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image007.png"
1350  o:title=""/>
1351</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1352src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image007.png"
1353v:shapes="Picture_x0020_5"><![endif]></span></p>
1354
1355<h2>Step 4: Setup for calibration</h2>
1356
1357<p class=MsoNormal>Now that we have a reasonably well fit set of peak
1358positions, we next need to index them with respect to the lattice parameters of
1359the standard. Select the <b style='mso-bidi-font-weight:normal'><span
1360style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1361mso-hansi-theme-font:minor-latin'>Index Peak List</span></b> entry in the
1362GSAS-II Data tree, an empty data window will appear. Populate it by selecting <b
1363style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1364mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Load/Reload</span></b>
1365menu item. The data table will show the positions &amp; intensities along with
1366000 for <span class=SpellE>hkl</span> for each one.</p>
1367
1368<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1369 id="Picture_x0020_6" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:367.5pt;
1370 height:225pt;visibility:visible;mso-wrap-style:square'>
1371 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image008.png"
1372  o:title=""/>
1373</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=300
1374src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image008.png"
1375v:shapes="Picture_x0020_6"><![endif]></span></p>
1376
1377<p class=MsoNormal>Next, select the <b style='mso-bidi-font-weight:normal'><span
1378style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1379mso-hansi-theme-font:minor-latin'>Unit Cells List</span></b> from the GSAS-II
1380Data tree. A new window will appear. Change <span class=SpellE>Bravais</span>
1381lattice to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1382"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1383minor-latin'>Pm3m</span></b>, select <b style='mso-bidi-font-weight:normal'><span
1384style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1385mso-hansi-theme-font:minor-latin'>P m 3 m</span></b> for the Space group and
1386enter the lattice parameter (<b style='mso-bidi-font-weight:normal'><span
1387style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1388mso-hansi-theme-font:minor-latin'>4.15689</span></b>) in the <b
1389style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1390mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Unit cell: a
1391=</span></b> box (Press <b style='mso-bidi-font-weight:normal'><span
1392style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1393mso-hansi-theme-font:minor-latin'>Enter</span></b> to set the value). The
1394window should look like</p>
1395
1396<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1397 id="Picture_x0020_7" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:546pt;
1398 height:184.5pt;visibility:visible;mso-wrap-style:square'>
1399 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image009.png"
1400  o:title=""/>
1401</v:shape><![endif]--><![if !vml]><img border=0 width=728 height=246
1402src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image009.png"
1403v:shapes="Picture_x0020_7"><![endif]></span></p>
1404
1405<p class=MsoNormal>Press the <b style='mso-bidi-font-weight:normal'><span
1406style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1407mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b>
1408button, the plot should show a suite of red dashed vertical lines giving all
1409the allowed reflection positions which should closely match the blue peak
1410position lines.</p>
1411
1412<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1413 id="Picture_x0020_23" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:560.25pt;
1414 height:450pt;visibility:visible;mso-wrap-style:square'>
1415 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image010.png"
1416  o:title=""/>
1417</v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
1418src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image010.png"
1419v:shapes="Picture_x0020_23"><![endif]></span></p>
1420
1421<p class=MsoNormal>The Index Peak List window now shows <span class=SpellE>hkl</span>
1422values for each entry</p>
1423
1424<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1425 id="Picture_x0020_24" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:367.5pt;
1426 height:225pt;visibility:visible;mso-wrap-style:square'>
1427 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image011.png"
1428  o:title=""/>
1429</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=300
1430src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image011.png"
1431v:shapes="Picture_x0020_24"><![endif]></span></p>
1432
1433<p class=MsoNormal>The calibration set up is now complete.</p>
1434
1435<h2>Step 5: Calibration of diffractometer constants</h2>
1436
1437<p class=MsoNormal>As we now have a set of reflection positions each properly
1438indexed so that the d-<span class=SpellE>spacings</span> are known, we can now
1439determine the diffractometer coefficients (C, A, B and Z) that give TOF from
1440d-spacing according to</p>
1441
1442<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1443
1444<p class=MsoNormal><!--[if gte msEquation 12]><m:oMathPara><m:oMathParaPr><m:jc
1445   m:val="left"/></m:oMathParaPr><m:oMath><i style='mso-bidi-font-style:normal'><span
1446  style='font-family:"Cambria Math",serif'><m:r>TOF</m:r><m:r>=</m:r><m:r>Cd</m:r><m:r>+</m:r><m:r>A</m:r></span></i><m:sSup><m:sSupPr><span
1447    style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1448    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1449    normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1450    normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1451    style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>2</m:r></span></i></m:sup></m:sSup><i
1452  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>+</m:r></span></i><m:f><m:fPr><m:type
1453     m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1454    "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1455    mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><i
1456    style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>B</m:r></span></i></m:num><m:den><i
1457    style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:den></m:f><i
1458  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>+</m:r><m:r>Z</m:r></span></i></m:oMath></m:oMathPara><![endif]--><![if !msEquation]><span
1459style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1460"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
1461mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
1462 id="_x0000_i1025" type="#_x0000_t75" style='width:2in;height:18.75pt'>
1463 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image012.png"
1464  o:title="" chromakey="white"/>
1465</v:shape><![endif]--><![if !vml]><img width=192 height=25
1466src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image013.png"
1467v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
1468
1469<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1470
1471<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
1472style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1473mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> from the
1474GSAS-II Data tree. The data window will show</p>
1475
1476<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1477 id="Picture_x0020_10" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:411pt;
1478 height:220.5pt;visibility:visible;mso-wrap-style:square'>
1479 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image014.png"
1480  o:title=""/>
1481</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=294
1482src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image014.png"
1483v:shapes="Picture_x0020_10"><![endif]></span></p>
1484
1485<p class=MsoNormal>And the plot will show the corresponding function curves </p>
1486
1487<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1488 id="Picture_x0020_26" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:560.25pt;
1489 height:450pt;visibility:visible;mso-wrap-style:square'>
1490 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image015.png"
1491  o:title=""/>
1492</v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
1493src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image015.png"
1494v:shapes="Picture_x0020_26"><![endif]></span></p>
1495
1496<p class=MsoNormal>Although a previous calibration gave values for <span
1497class=SpellE>difA</span> and Zero, we will start fresh; set them both to zero.
1498Select the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1499style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1500mso-hansi-theme-font:minor-latin'>difC</span></b></span><b style='mso-bidi-font-weight:
1501normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1502minor-latin;mso-hansi-theme-font:minor-latin'> <span class=GramE>Refine</span></span></b>?
1503<span class=GramE>box</span> and do <b style='mso-bidi-font-weight:normal'><span
1504style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1505mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>; the plot
1506will show the result of the calibration</p>
1507
1508<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1509 id="Picture_x0020_12" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:560.25pt;
1510 height:450pt;visibility:visible;mso-wrap-style:square'>
1511 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image016.png"
1512  o:title=""/>
1513</v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
1514src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image016.png"
1515v:shapes="Picture_x0020_12"><![endif]></span></p>
1516
1517<p class=MsoNormal>It is obvious we have one very bad data point at a short
1518d-spacing. Use the mouse cursor to determine its position (<b style='mso-bidi-font-weight:
1519normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1520minor-latin;mso-hansi-theme-font:minor-latin'>7205.47</span></b>) so we can
1521find it in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1522"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1523minor-latin'>Index Peak List</span></b>. Select that data item from the tree.
1524The bad point is at the bottom of the table; uncheck the <span class=SpellE><b
1525style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1526mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>use</span></b></span>
1527box for it. Go back to <b style='mso-bidi-font-weight:normal'><span
1528style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1529mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> and repeat <b
1530style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1531mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>;
1532the plot will look a lot better.</p>
1533
1534<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1535 id="Picture_x0020_13" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:560.25pt;
1536 height:450pt;visibility:visible;mso-wrap-style:square'>
1537 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image017.png"
1538  o:title=""/>
1539</v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
1540src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image017.png"
1541v:shapes="Picture_x0020_13"><![endif]></span></p>
1542
1543<p class=MsoNormal>What is shown is the discrepancy between observed and
1544calculated position divided by the position (&#916;T/T) vs d-spacing. The error
1545bars reflect the uncertainty in the fitted peak positions. The red dashed line
1546is obviously zero discrepancy and the blue dashed lines represent the width of
1547a data bin above and below zero (e.g. 2 bins from one blue line to the other)
1548to give you a sense of how significant the discrepancies are. One can improve
1549the fit by including the <span class=SpellE><b style='mso-bidi-font-weight:
1550normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1551minor-latin;mso-hansi-theme-font:minor-latin'>difA</span></b></span> parameter;
1552select it and repeat <b style='mso-bidi-font-weight:normal'><span
1553style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1554mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>. The fit is
1555much improved.</p>
1556
1557<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1558 id="Picture_x0020_35" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:525pt;
1559 height:450pt;visibility:visible;mso-wrap-style:square'>
1560 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image018.png"
1561  o:title=""/>
1562</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1563src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image018.png"
1564v:shapes="Picture_x0020_35"><![endif]></span></p>
1565
1566<p class=MsoNormal>One might get some improvement by refining Zero. I got the f<span
1567style='mso-no-proof:yes'>ollowing new parameters<o:p></o:p></span></p>
1568
1569<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1570 id="Picture_x0020_36" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:411pt;
1571 height:203.25pt;visibility:visible;mso-wrap-style:square'>
1572 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image019.png"
1573  o:title=""/>
1574</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=271
1575src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image019.png"
1576v:shapes="Picture_x0020_36"><![endif]></span></p>
1577
1578<p class=MsoNormal>The fitted values are clearly within one half TOF bin of
1579zero.</p>
1580
1581<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1582 id="Picture_x0020_33" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
1583 height:450pt;visibility:visible;mso-wrap-style:square'>
1584 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image020.png"
1585  o:title=""/>
1586</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1587src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image020.png"
1588v:shapes="Picture_x0020_33"><![endif]></span></p>
1589
1590<p class=MsoNormal>As these values have now been established, uncheck all their
1591refinement boxes. These new instrument parameters can be saved for later use;
1592select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1593mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Save
1594profile…</span></b> from the menu. A file name is requested (no extension);
1595this file can be used in place of the old GSAS instrument parameter file when
1596reading new data for this instrument. This ends the first part of this tutorial
1597exercise; you may save the project if you wish, select <b style='mso-bidi-font-weight:
1598normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1599minor-latin;mso-hansi-theme-font:minor-latin'>File/Save project</span></b> from
1600the GSAS-II data tree window. Notice that we did not establish values for the
1601instrument profile coefficients (alpha, beta &amp; sig terms). These will be
1602established in the second part of the tutorial.</p>
1603
1604<h1>Part II. Determine the instrument profile coefficients</h1>
1605
1606<p class=MsoNormal>To best establish the profile coefficients one must have the
1607best model for the fitting. In this case we will change the background function
1608to something more flexible than the 6 term <span class=SpellE>chebyschev</span>
1609function used above and add all visible peaks beyond those found by the
1610automatic procedure used above.</p>
1611
1612<h2>Step 1. Change background</h2>
1613
1614<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1615style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1616mso-hansi-theme-font:minor-latin'>Background</span></b> tree item; you should
1617see</p>
1618
1619<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1620 id="Picture_x0020_18" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:402pt;
1621 height:160.5pt;visibility:visible;mso-wrap-style:square'>
1622 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image021.png"
1623  o:title=""/>
1624</v:shape><![endif]--><![if !vml]><img border=0 width=536 height=214
1625src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image021.png"
1626v:shapes="Picture_x0020_18"><![endif]></span></p>
1627
1628<p class=MsoNormal>From the <b style='mso-bidi-font-weight:normal'><span
1629style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1630mso-hansi-theme-font:minor-latin'>Background function</span></b> pulldown,
1631select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1632mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>log
1633interpolate</span></b> and set the <b style='mso-bidi-font-weight:normal'><span
1634style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1635mso-hansi-theme-font:minor-latin'>No. <span class=SpellE>coeff</span>.</span></b>
1636<span class=GramE>to</span> <b style='mso-bidi-font-weight:normal'><span
1637style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1638mso-hansi-theme-font:minor-latin'>10</span></b>. This will select 10 fixed
1639position points across the pattern between the limits located in constant <span
1640class=GramE>log(</span>TOF) steps; this puts more points at the short TOF end
1641of the pattern where the background is changing most rapidly. Return to <b
1642style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1643mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>
1644and do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1645mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak
1646Fitting/<span class=SpellE>Peakfit</span></span></b>; this should give a better
1647fit to the background.</p>
1648
1649<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1650 id="Picture_x0020_19" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
1651 height:450pt;visibility:visible;mso-wrap-style:square'>
1652 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image022.png"
1653  o:title=""/>
1654</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1655src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image022.png"
1656v:shapes="Picture_x0020_19"><![endif]></span></p>
1657
1658<h2>Step 2. Add more peaks to be fitted</h2>
1659
1660<p class=MsoNormal>Now zoom in on the right hand end of the pattern and select
1661every unmarked peak you can see. Be sure the zoom button is off and you can use
1662the &lt; &gt; buttons to shift the pattern left or right. It is essential to
1663include as many peaks as possible because including them forces the background
1664to its “true” level and thus giving each peak its true shape. The high Q end of
1665my pattern looked like</p>
1666
1667<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1668 id="Picture_x0020_20" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
1669 height:450pt;visibility:visible;mso-wrap-style:square'>
1670 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image023.png"
1671  o:title=""/>
1672</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1673src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image023.png"
1674v:shapes="Picture_x0020_20"><![endif]></span></p>
1675
1676<p class=MsoNormal>When I was done; I had 128 peaks. Do <b style='mso-bidi-font-weight:
1677normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1678minor-latin;mso-hansi-theme-font:minor-latin'>Peak fitting/<span class=SpellE>Peakfit</span></span></b>;
1679all peaks should fit in a few seconds and the background line should drop a
1680bit.</p>
1681
1682<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1683 id="Picture_x0020_21" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;
1684 height:450pt;visibility:visible;mso-wrap-style:square'>
1685 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image024.png"
1686  o:title=""/>
1687</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1688src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image024.png"
1689v:shapes="Picture_x0020_21"><![endif]></span></p>
1690
1691<p class=MsoNormal>I’ve dragged the difference curve up so you can see it.
1692Notice that it is mostly from position errors; so set the refine boxes for
1693position (<span class=SpellE>i.e</span> pick a box, pick the <b
1694style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1695mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
1696column heading &amp; press <b style='mso-bidi-font-weight:normal'><span
1697style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1698mso-hansi-theme-font:minor-latin'>y</span></b>). Repeat <b style='mso-bidi-font-weight:
1699normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1700minor-latin;mso-hansi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>Peakfit</span></span></b>;
1701the fit will improve. On the console listing before the peak listing the
1702residuals are shown; <span class=SpellE>Rwp</span> ~10.0%</p>
1703
1704<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1705 id="Picture_x0020_22" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
1706 height:450pt;visibility:visible;mso-wrap-style:square'>
1707 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image025.png"
1708  o:title=""/>
1709</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1710src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image025.png"
1711v:shapes="Picture_x0020_22"><![endif]></span></p>
1712
1713<p class=MsoNormal>You might want to save the project at this point; do <b
1714style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1715mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>File/Save
1716project</span></b> from the main GSAS-II data tree window.</p>
1717
1718<h2>Step 3. Refine profile coefficients</h2>
1719
1720<p class=MsoNormal>In this step you will be selecting some profile coefficients
1721(alpha to sig-q) for refinement, doing peak fits and hopefully improving the
1722fit to the profile. Occasionally the refinement will diverge or fail; use the <b
1723style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1724mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak
1725fitting/Undo</span></b> command immediately to recover. The Background,
1726Instrument Parameters and Peak List values will all be restored. Select <b
1727style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1728mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
1729Parameters</span></b> from the GSAS-II data tree; the data window will show</p>
1730
1731<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1732 id="Picture_x0020_37" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:411pt;
1733 height:203.25pt;visibility:visible;mso-wrap-style:square'>
1734 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image026.png"
1735  o:title=""/>
1736</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=271
1737src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image026.png"
1738v:shapes="Picture_x0020_37"><![endif]></span></p>
1739
1740<p class=MsoNormal>You should realize that alpha largely affects the sharpness
1741of the leading TOF edge of each peak; larger values mean sharper front edges.
1742Beta terms affect the trailing TOF edge in the same way. Sig terms affect the Gaussian
1743shape component of the peak profiles; larger values result in broader peaks.
1744The coefficients describe the alpha, beta and sig values as follows:</p>
1745
1746<p class=MsoNormal><!--[if gte msEquation 12]><m:oMath><i style='mso-bidi-font-style:
1747 normal'><span style='font-family:"Cambria Math",serif'><m:r>&#945;</m:r><m:r>=</m:r></span></i><m:f><m:fPr><m:type
1748    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1749   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1750   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSub><m:sSubPr><span
1751     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1752     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1753     normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1754     normal'><span style='font-family:"Cambria Math",serif'><m:r>&#945;</m:r></span></i></m:e><m:sub><i
1755     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>0</m:r></span></i></m:sub></m:sSub></m:num><m:den><i
1756   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:den></m:f></m:oMath><![endif]--><![if !msEquation]><span
1757style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1758"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1759top:6.0pt;mso-text-raise:-6.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1760EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1761 type="#_x0000_t75" style='width:48pt;height:19.5pt'>
1762 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image027.png"
1763  o:title="" chromakey="white"/>
1764</v:shape><![endif]--><![if !vml]><img width=64 height=26
1765src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image028.png"
1766v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
1767style='mso-spacerun:yes'>     </span><!--[if gte msEquation 12]><m:oMath><i
1768 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r><m:r>=</m:r></span></i><m:sSub><m:sSubPr><span
1769   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1770   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1771   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1772   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1773   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>0</m:r></span></i></m:sub></m:sSub><i
1774 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>+</m:r></span></i><m:f><m:fPr><m:type
1775    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1776   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1777   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSub><m:sSubPr><span
1778     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1779     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1780     normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1781     normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1782     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>1</m:r></span></i></m:sub></m:sSub></m:num><m:den><m:sSup><m:sSupPr><span
1783     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1784     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1785     normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1786     normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1787     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>4</m:r></span></i></m:sup></m:sSup></m:den></m:f><i
1788 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>+</m:r></span></i><m:f><m:fPr><m:type
1789    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1790   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1791   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSub><m:sSubPr><span
1792     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1793     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1794     normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1795     normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1796     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>q</m:r></span></i></m:sub></m:sSub></m:num><m:den><m:sSup><m:sSupPr><span
1797     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1798     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1799     normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1800     normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1801     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>2</m:r></span></i></m:sup></m:sSup></m:den></m:f></m:oMath><![endif]--><![if !msEquation]><span
1802style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1803"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1804top:7.0pt;mso-text-raise:-7.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1805EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1806 type="#_x0000_t75" style='width:123pt;height:24pt'>
1807 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image029.png"
1808  o:title="" chromakey="white"/>
1809</v:shape><![endif]--><![if !vml]><img width=164 height=32
1810src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image030.png"
1811v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
1812style='mso-spacerun:yes'> </span><!--[if gte msEquation 12]><m:oMath><m:sSup><m:sSupPr><span
1813   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1814   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1815   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1816   normal'><span style='font-family:"Cambria Math",serif'><m:r><span
1817    style='mso-spacerun:yes'>     </span><span
1818    style='mso-spacerun:yes'> </span></m:r><m:r>&#963;</m:r></span></i></m:e><m:sup><i
1819   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>2</m:r></span></i></m:sup></m:sSup><i
1820 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>=</m:r></span></i><m:sSubSup><m:sSubSupPr><span
1821   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1822   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1823   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1824   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1825   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>0</m:r></span></i></m:sub><m:sup><i
1826   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>2</m:r></span></i></m:sup></m:sSubSup><i
1827 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>+</m:r></span></i><m:sSubSup><m:sSubSupPr><span
1828   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1829   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1830   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1831   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1832   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>1</m:r></span></i></m:sub><m:sup><i
1833   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>2</m:r></span></i></m:sup></m:sSubSup><m:sSup><m:sSupPr><span
1834   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1835   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1836   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1837   normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1838   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>2</m:r></span></i></m:sup></m:sSup><i
1839 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>+</m:r></span></i><m:sSubSup><m:sSubSupPr><span
1840   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1841   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1842   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1843   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1844   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>2</m:r></span></i></m:sub><m:sup><i
1845   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>2</m:r></span></i></m:sup></m:sSubSup><m:sSup><m:sSupPr><span
1846   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1847   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1848   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1849   normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1850   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>4</m:r></span></i></m:sup></m:sSup><i
1851 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>+</m:r></span></i><m:f><m:fPr><m:type
1852    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1853   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1854   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSubSup><m:sSubSupPr><span
1855     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1856     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1857     normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i
1858     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1859     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>q</m:r></span></i></m:sub><m:sup><i
1860     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>2</m:r></span></i></m:sup></m:sSubSup></m:num><m:den><m:sSup><m:sSupPr><span
1861     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1862     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1863     normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1864     normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1865     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>2</m:r></span></i></m:sup></m:sSup></m:den></m:f></m:oMath><![endif]--><![if !msEquation]><span
1866style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1867"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1868top:7.0pt;mso-text-raise:-7.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1869EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1870 type="#_x0000_t75" style='width:183pt;height:25.5pt'>
1871 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image031.png"
1872  o:title="" chromakey="white"/>
1873</v:shape><![endif]--><![if !vml]><img width=244 height=34
1874src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image032.png"
1875v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
1876
1877<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1878
1879<p class=MsoNormal>The refinable coefficients are: alpha (&#945;<sub>0</sub>),
1880beta-0 (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
1881   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1882   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1883   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1884   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1885   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>0</m:r></span></i></m:sub></m:sSub></m:oMath><![endif]--><![if !msEquation]><span
1886style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1887"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1888top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1889EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1890 type="#_x0000_t75" style='width:12pt;height:14.25pt'>
1891 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image033.png"
1892  o:title="" chromakey="white"/>
1893</v:shape><![endif]--><![if !vml]><img width=16 height=19
1894src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image034.png"
1895v:shapes="_x0000_i1025"><![endif]></span><![endif]>), beta-1 (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
1896   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1897   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1898   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1899   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1900   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>1</m:r></span></i></m:sub></m:sSub></m:oMath><![endif]--><![if !msEquation]><span
1901style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1902"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1903top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1904EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1905 type="#_x0000_t75" style='width:12pt;height:14.25pt'>
1906 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image035.png"
1907  o:title="" chromakey="white"/>
1908</v:shape><![endif]--><![if !vml]><img width=16 height=19
1909src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image036.png"
1910v:shapes="_x0000_i1025"><![endif]></span><![endif]>), beta-q (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
1911   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1912   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1913   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1914   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1915   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>q</m:r></span></i></m:sub></m:sSub></m:oMath><![endif]--><![if !msEquation]><span
1916style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1917"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1918top:4.5pt;mso-text-raise:-4.5pt;mso-ansi-language:EN-US;mso-fareast-language:
1919EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1920 type="#_x0000_t75" style='width:12pt;height:15.75pt'>
1921 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image037.png"
1922  o:title="" chromakey="white"/>
1923</v:shape><![endif]--><![if !vml]><img width=16 height=21
1924src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image038.png"
1925v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-0 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1926   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1927   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1928   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1929   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1930   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>0</m:r></span></i></m:sub><m:sup><i
1931   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>2</m:r></span></i></m:sup></m:sSubSup></m:oMath><![endif]--><![if !msEquation]><span
1932style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1933"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1934top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1935EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1936 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
1937 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image039.png"
1938  o:title="" chromakey="white"/>
1939</v:shape><![endif]--><![if !vml]><img width=18 height=19
1940src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image040.png"
1941v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-1 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1942   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1943   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1944   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1945   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1946   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>1</m:r></span></i></m:sub><m:sup><i
1947   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>2</m:r></span></i></m:sup></m:sSubSup></m:oMath><![endif]--><![if !msEquation]><span
1948style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1949"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1950top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1951EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1952 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
1953 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image041.png"
1954  o:title="" chromakey="white"/>
1955</v:shape><![endif]--><![if !vml]><img width=18 height=19
1956src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image042.png"
1957v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-2 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1958   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1959   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1960   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1961   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1962   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>2</m:r></span></i></m:sub><m:sup><i
1963   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>2</m:r></span></i></m:sup></m:sSubSup></m:oMath><![endif]--><![if !msEquation]><span
1964style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1965"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1966top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1967EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1968 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
1969 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image043.png"
1970  o:title="" chromakey="white"/>
1971</v:shape><![endif]--><![if !vml]><img width=18 height=19
1972src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image044.png"
1973v:shapes="_x0000_i1025"><![endif]></span><![endif]>) and sig-q (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1974   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1975   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1976   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1977   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1978   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>q</m:r></span></i></m:sub><m:sup><i
1979   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>2</m:r></span></i></m:sup></m:sSubSup></m:oMath><![endif]--><![if !msEquation]><span
1980style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1981"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1982top:4.5pt;mso-text-raise:-4.5pt;mso-ansi-language:EN-US;mso-fareast-language:
1983EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1984 type="#_x0000_t75" style='width:13.5pt;height:15.75pt'>
1985 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image045.png"
1986  o:title="" chromakey="white"/>
1987</v:shape><![endif]--><![if !vml]><img width=18 height=21
1988src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image046.png"
1989v:shapes="_x0000_i1025"><![endif]></span><![endif]>). Some of the values given
1990above are probably not appropriate; looking at the difference curve it appears
1991that the peak width is most in error. Refine <b style='mso-bidi-font-weight:
1992normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1993minor-latin;mso-hansi-theme-font:minor-latin'>sig-1</span></b> and <b
1994style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1995mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>sig-2</span></b>.
1996Remember to go back to <b style='mso-bidi-font-weight:normal'><span
1997style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1998mso-hansi-theme-font:minor-latin'>Peak List</span></b> to do the fitting. My <span
1999class=SpellE>Rwp</span> improved to 7.32% and the new coefficients looked like</p>
2000
2001<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2002 id="Picture_x0020_38" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:411pt;
2003 height:220.5pt;visibility:visible;mso-wrap-style:square'>
2004 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image047.png"
2005  o:title=""/>
2006</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=294
2007src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image047.png"
2008v:shapes="Picture_x0020_38"><![endif]></span></p>
2009
2010<p class=MsoNormal>After adding <b style='mso-bidi-font-weight:normal'><span
2011style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2012mso-hansi-theme-font:minor-latin'>sig-0</span></b> and <b style='mso-bidi-font-weight:
2013normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2014minor-latin;mso-hansi-theme-font:minor-latin'>sig-q</span></b> to the refinement,
2015my residual improved slightly to <span class=SpellE>Rwp</span>=6.9%. A zoom
2016view of some peaks around TOF~20000µs</p>
2017
2018<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2019 id="Picture_x0020_25" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
2020 height:450pt;visibility:visible;mso-wrap-style:square'>
2021 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image048.png"
2022  o:title=""/>
2023</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2024src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image048.png"
2025v:shapes="Picture_x0020_25"><![endif]></span></p>
2026
2027<p class=MsoNormal>Suggests that the beta terms are too large, i.e. the
2028trailing edges are calculating too sharp compared to the data. In two steps
2029first add <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2030mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>beta-0</span></b>
2031to the refinement and then second add <b style='mso-bidi-font-weight:normal'><span
2032style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2033mso-hansi-theme-font:minor-latin'>beta-1</span></b>. The two refinements
2034improve the fit (<span class=SpellE>Rwp</span>=6.23% after the 1<sup>st</sup>
2035step and <span class=SpellE>Rwp</span>=5.50% after the 2<sup>nd</sup>). The
2036resulting coefficients are</p>
2037
2038<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2039 id="Picture_x0020_39" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:411pt;
2040 height:220.5pt;visibility:visible;mso-wrap-style:square'>
2041 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image049.png"
2042  o:title=""/>
2043</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=294
2044src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image049.png"
2045v:shapes="Picture_x0020_39"><![endif]></span></p>
2046
2047<p class=MsoNormal>And the fit in the above region is now much better.</p>
2048
2049<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2050 id="Picture_x0020_27" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
2051 height:450pt;visibility:visible;mso-wrap-style:square'>
2052 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image050.png"
2053  o:title=""/>
2054</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2055src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image050.png"
2056v:shapes="Picture_x0020_27"><![endif]></span></p>
2057
2058<p class=MsoNormal>The principal errors now seem to be on the front edge of the
2059peaks. After adding <b style='mso-bidi-font-weight:normal'><span
2060style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2061mso-hansi-theme-font:minor-latin'>alpha</span></b> to the refinement, I got <span
2062class=SpellE>Rwp</span>=4.35% and the difference curve is almost flat.</p>
2063
2064<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2065 id="Picture_x0020_28" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
2066 height:450pt;visibility:visible;mso-wrap-style:square'>
2067 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image051.png"
2068  o:title=""/>
2069</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2070src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image051.png"
2071v:shapes="Picture_x0020_28"><![endif]></span></p>
2072
2073<p class=MsoNormal>The coefficients are</p>
2074
2075<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2076 id="Picture_x0020_40" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:411pt;
2077 height:220.5pt;visibility:visible;mso-wrap-style:square'>
2078 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image052.png"
2079  o:title=""/>
2080</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=294
2081src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image052.png"
2082v:shapes="Picture_x0020_40"><![endif]></span></p>
2083
2084<p class=MsoNormal>As this represents a very good fit to the profile, it would
2085be useful to save the project (do <b style='mso-bidi-font-weight:normal'><span
2086style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2087mso-hansi-theme-font:minor-latin'>File/Save project</span></b> from the main
2088GSAS-II data tree menu) and make a new instrument file (do <b style='mso-bidi-font-weight:
2089normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2090minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Save profile</span></b>
2091from the Instrument Parameters menu; you can overwrite the existing one). I did
2092try to refine beta-q; that gave a failed refinement. However, the material used
2093for the calibration (SRM 660b La10B6) does have some sample broadening. As this
2094almost always shows up as a Lorentzian contribution to the peak profiles one
2095can accommodate it by refining <b style='mso-bidi-font-weight:normal'><span
2096style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2097mso-hansi-theme-font:minor-latin'>X</span></b> and <b style='mso-bidi-font-weight:
2098normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2099minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>. After refining them
2100I get a substantial improvement <span class=SpellE>Rwp</span>=3.24% and there
2101are considerable changes in the other coefficients because they no longer have
2102to compensate for the missing Lorentzian component. Their values then represent
2103the instrument contribution to the profile.</p>
2104
2105<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2106 id="Picture_x0020_41" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:411pt;
2107 height:220.5pt;visibility:visible;mso-wrap-style:square'>
2108 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image053.png"
2109  o:title=""/>
2110</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=294
2111src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image053.png"
2112v:shapes="Picture_x0020_41"><![endif]></span></p>
2113
2114<p class=MsoNormal>The profile fit is almost perfect</p>
2115
2116<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2117 id="Picture_x0020_31" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
2118 height:450pt;visibility:visible;mso-wrap-style:square'>
2119 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image054.png"
2120  o:title=""/>
2121</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2122src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image054.png"
2123v:shapes="Picture_x0020_31"><![endif]></span></p>
2124
2125<p class=MsoNormal>I’ve switched back to a q plot and positioned the difference
2126curve to be about zero.</p>
2127
2128<h2>Step 4. Check diffractometer constants </h2>
2129
2130<p class=MsoNormal>Since these calibration fits for profile coefficients varied
2131the peak positions, a final check on the diffractometer constants is needed. To
2132do this, the new peak positions need to be loaded into the <b style='mso-bidi-font-weight:
2133normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2134minor-latin;mso-hansi-theme-font:minor-latin'>Index Peak List</span></b> (do <b
2135style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2136mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Load/Reload</span></b>
2137in that menu). Notice that the Index peaks are no longer indexed. In <b
2138style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2139mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Unit Cells
2140List</span></b>, press the <b style='mso-bidi-font-weight:normal'><span
2141style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2142mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b>
2143button; this will index the lines. The go to <b style='mso-bidi-font-weight:
2144normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2145minor-latin;mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b>
2146and uncheck all the profile coefficient <b style='mso-bidi-font-weight:normal'><span
2147style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2148mso-hansi-theme-font:minor-latin'>Refine?</span></b> <span class=GramE>boxes</span>;
2149then check those you varied at the beginning of the tutorial (<span
2150class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2151"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2152minor-latin'>difC</span></b></span>, <span class=SpellE><b style='mso-bidi-font-weight:
2153normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2154minor-latin;mso-hansi-theme-font:minor-latin'>difA</span></b></span> &amp; <b
2155style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2156mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Zero</span></b>).
2157Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2158mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>.
2159The agreement shows some deviations at very short d-spacing that weren’t
2160evident in the initial calibration.</p>
2161
2162<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2163 id="Picture_x0020_42" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt;
2164 height:450pt;visibility:visible;mso-wrap-style:square'>
2165 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image055.png"
2166  o:title=""/>
2167</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2168src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image055.png"
2169v:shapes="Picture_x0020_42"><![endif]></span></p>
2170
2171<p class=MsoNormal>You will need to add the <span class=SpellE><b
2172style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2173mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>difB</span></b></span>
2174parameter to the fit. Check the box and repeat <b style='mso-bidi-font-weight:
2175normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2176minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>.
2177The fit now is better apart from a few stragglers at low d-<span class=SpellE>spacings</span></p>
2178
2179<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2180 id="Picture_x0020_43" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
2181 height:450pt;visibility:visible;mso-wrap-style:square'>
2182 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image056.png"
2183  o:title=""/>
2184</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2185src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image056.png"
2186v:shapes="Picture_x0020_43"><![endif]></span></p>
2187
2188<p class=MsoNormal>These are very weak peaks whose position was poorly
2189determined. Almost all the rest are within a 1TOF bin width around zero. Save
2190the project <b style='mso-bidi-font-weight:normal'><span style='font-family:
2191"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2192minor-latin'>(File/Save project</span></b> in the main GSAS-II data tree menu).</p>
2193
2194<h2>Step 5. Make instrument parameter file</h2>
2195
2196<p class=MsoNormal>We now have a fully calibrated instrument with
2197diffractometer coefficients and profile coefficients. Uncheck all refinement
2198boxes and set <b style='mso-bidi-font-weight:normal'><span style='font-family:
2199"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2200minor-latin'>X</span></b> and <b style='mso-bidi-font-weight:normal'><span
2201style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2202mso-hansi-theme-font:minor-latin'>Y</span></b> back to zero. You should have</p>
2203
2204<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2205 id="Picture_x0020_45" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:411pt;
2206 height:203.25pt;visibility:visible;mso-wrap-style:square'>
2207 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image057.png"
2208  o:title=""/>
2209</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=271
2210src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image057.png"
2211v:shapes="Picture_x0020_45"><![endif]></span></p>
2212
2213<p class=MsoNormal>This removes from the instrument parameters any sample
2214broadening effects and thus the remaining parameters are only dependent on the
2215instrument. To make an instrument parameter file do <b style='mso-bidi-font-weight:
2216normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2217minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Save profile</span></b>;
2218choose a suitable name expressing the particular instrument configuration used
2219in collecting the calibration data. I named it <b style='mso-bidi-font-weight:
2220normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2221minor-latin;mso-hansi-theme-font:minor-latin'>POWGEN_1066.instprm</span></b>
2222(with the default extension) to reflect the wavelength band used to collect it
2223on POWGEN. This completes this tutorial.</p>
2224
2225<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2226
2227</div>
2228
2229</body>
2230
2231</html>
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