source: Tutorials/TOF Calibration/Calibration of a TOF powder diffractometer.htm @ 3553

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414  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
415  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
416  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
417  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
418  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
419  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
420  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
421  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
422  <w:LsdException Locked="false" Priority="34" QFormat="true"
423   Name="List Paragraph"/>
424  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
425  <w:LsdException Locked="false" Priority="30" QFormat="true"
426   Name="Intense Quote"/>
427  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
428  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
429  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
430  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
431  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
432  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
433  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
434  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
435  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
436  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
437  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
438  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
439  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
440  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
441  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
442  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
443  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
444  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
445  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
446  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
447  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
448  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
449  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
450  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
451  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
452  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
453  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
454  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
455  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
456  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
457  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
458  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
459  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
460  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
461  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
462  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
463  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
464  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
465  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
466  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
467  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
468  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
469  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
470  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
471  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
472  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
473  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
474  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
475  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
476  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
477  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
478  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
479  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
480  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
481  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
482  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
483  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
484  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
485  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
486  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
487  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
488  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
489  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
490  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
491  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
492  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
493  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
494  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
495  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
496  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
497  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
498  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
499  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
500  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
501  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
502  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
503  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
504  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
505  <w:LsdException Locked="false" Priority="19" QFormat="true"
506   Name="Subtle Emphasis"/>
507  <w:LsdException Locked="false" Priority="21" QFormat="true"
508   Name="Intense Emphasis"/>
509  <w:LsdException Locked="false" Priority="31" QFormat="true"
510   Name="Subtle Reference"/>
511  <w:LsdException Locked="false" Priority="32" QFormat="true"
512   Name="Intense Reference"/>
513  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
514  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
515   UnhideWhenUsed="true" Name="Bibliography"/>
516  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
517   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
518  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
519  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
520  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
521  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
522  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
523  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
524  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
525  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
526  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
527  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
528  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
529  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
530  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
531  <w:LsdException Locked="false" Priority="46"
532   Name="Grid Table 1 Light Accent 1"/>
533  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
534  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
535  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
536  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
537  <w:LsdException Locked="false" Priority="51"
538   Name="Grid Table 6 Colorful Accent 1"/>
539  <w:LsdException Locked="false" Priority="52"
540   Name="Grid Table 7 Colorful Accent 1"/>
541  <w:LsdException Locked="false" Priority="46"
542   Name="Grid Table 1 Light Accent 2"/>
543  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
544  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
545  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
546  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
547  <w:LsdException Locked="false" Priority="51"
548   Name="Grid Table 6 Colorful Accent 2"/>
549  <w:LsdException Locked="false" Priority="52"
550   Name="Grid Table 7 Colorful Accent 2"/>
551  <w:LsdException Locked="false" Priority="46"
552   Name="Grid Table 1 Light Accent 3"/>
553  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
554  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
555  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
556  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
557  <w:LsdException Locked="false" Priority="51"
558   Name="Grid Table 6 Colorful Accent 3"/>
559  <w:LsdException Locked="false" Priority="52"
560   Name="Grid Table 7 Colorful Accent 3"/>
561  <w:LsdException Locked="false" Priority="46"
562   Name="Grid Table 1 Light Accent 4"/>
563  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
564  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
565  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
566  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
567  <w:LsdException Locked="false" Priority="51"
568   Name="Grid Table 6 Colorful Accent 4"/>
569  <w:LsdException Locked="false" Priority="52"
570   Name="Grid Table 7 Colorful Accent 4"/>
571  <w:LsdException Locked="false" Priority="46"
572   Name="Grid Table 1 Light Accent 5"/>
573  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
574  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
575  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
576  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
577  <w:LsdException Locked="false" Priority="51"
578   Name="Grid Table 6 Colorful Accent 5"/>
579  <w:LsdException Locked="false" Priority="52"
580   Name="Grid Table 7 Colorful Accent 5"/>
581  <w:LsdException Locked="false" Priority="46"
582   Name="Grid Table 1 Light Accent 6"/>
583  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
584  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
585  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
586  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
587  <w:LsdException Locked="false" Priority="51"
588   Name="Grid Table 6 Colorful Accent 6"/>
589  <w:LsdException Locked="false" Priority="52"
590   Name="Grid Table 7 Colorful Accent 6"/>
591  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
592  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
593  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
594  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
595  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
596  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
597  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
598  <w:LsdException Locked="false" Priority="46"
599   Name="List Table 1 Light Accent 1"/>
600  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
601  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
602  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
603  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
604  <w:LsdException Locked="false" Priority="51"
605   Name="List Table 6 Colorful Accent 1"/>
606  <w:LsdException Locked="false" Priority="52"
607   Name="List Table 7 Colorful Accent 1"/>
608  <w:LsdException Locked="false" Priority="46"
609   Name="List Table 1 Light Accent 2"/>
610  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
611  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
612  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
613  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
614  <w:LsdException Locked="false" Priority="51"
615   Name="List Table 6 Colorful Accent 2"/>
616  <w:LsdException Locked="false" Priority="52"
617   Name="List Table 7 Colorful Accent 2"/>
618  <w:LsdException Locked="false" Priority="46"
619   Name="List Table 1 Light Accent 3"/>
620  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
621  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
622  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
623  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
624  <w:LsdException Locked="false" Priority="51"
625   Name="List Table 6 Colorful Accent 3"/>
626  <w:LsdException Locked="false" Priority="52"
627   Name="List Table 7 Colorful Accent 3"/>
628  <w:LsdException Locked="false" Priority="46"
629   Name="List Table 1 Light Accent 4"/>
630  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
631  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
632  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
633  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
634  <w:LsdException Locked="false" Priority="51"
635   Name="List Table 6 Colorful Accent 4"/>
636  <w:LsdException Locked="false" Priority="52"
637   Name="List Table 7 Colorful Accent 4"/>
638  <w:LsdException Locked="false" Priority="46"
639   Name="List Table 1 Light Accent 5"/>
640  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
641  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
642  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
643  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
644  <w:LsdException Locked="false" Priority="51"
645   Name="List Table 6 Colorful Accent 5"/>
646  <w:LsdException Locked="false" Priority="52"
647   Name="List Table 7 Colorful Accent 5"/>
648  <w:LsdException Locked="false" Priority="46"
649   Name="List Table 1 Light Accent 6"/>
650  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
651  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
652  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
653  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
654  <w:LsdException Locked="false" Priority="51"
655   Name="List Table 6 Colorful Accent 6"/>
656  <w:LsdException Locked="false" Priority="52"
657   Name="List Table 7 Colorful Accent 6"/>
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1149<div class=WordSection1>
1150
1151<p class=MsoNormal><span class=Heading1Char><span style='font-size:24.0pt'>Calibration
1152of a TOF powder diffractometer</span></span><b><span style='font-size:14.0pt;
1153color:#365F91;mso-themecolor:accent1;mso-themeshade:191'><o:p></o:p></span></b></p>
1154
1155<P><B>A video version of this tutorial is available at
1156<A href="https://anl.box.com/v/CalibrationofaTOFpowderdiffrac" target="_blank">
1157https://anl.box.com/v/CalibrationofaTOFpowderdiffrac</A></B></P>
1158
1159<p class=MsoNormal>In this tutorial, data collected on the SNS instrument
1160POWGEN, are used. The calibration process will use the fitted positions of all
1161visible peaks in a pattern of NIST SRM 660b La<sup>11</sup>B<sub>6</sub> (a=4.15689Å)
1162obtained in a multiple single peak fit. The positions will be compared to those
1163expected from the known lattice parameters to establish the diffractometer
1164constants (<span class=SpellE>difC</span>, <span class=SpellE>difA</span>, <span
1165class=SpellE>difB</span> and Zero) used for calculating TOF peak positions from
1166d-<span class=SpellE>spacings</span>. For the second part of this tutorial, the
1167suite of peaks will be extended to include every visible peak in the pattern
1168and the peak fitting will include the various profile coefficients thus fully
1169describing the instrument contribution to the peak profiles. Note that menu
1170entries and user input are shown in bold face below as <b style='mso-bidi-font-weight:
1171normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1172minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Help/About
1173GSAS-II</span></b>, which lists first the name of the menu (here <b
1174style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1175mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1176minor-latin'>Help</span></b>) and second the name of the entry in the menu
1177(here <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1178mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1179minor-latin'>About GSAS-II</span></b>).</p>
1180
1181<p class=MsoNormal>If you have not done so already, <u><span style='color:#0070C0'><a
1182href="Starting%20GSAS.htm"><span style='color:windowtext;text-decoration:none;
1183text-underline:none'>start GSAS-II</span></a></span></u>.</p>
1184
1185<h2>Part I. Determine the diffractometer constants</h2>
1186
1187<h3>Step 1: Read in the data file</h3>
1188
1189<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Use the <b
1190style='mso-bidi-font-weight:normal'>Import/Powder data/from GSAS powder data
1191file</b> menu item to read the data file into the current GSAS-II project. </p>
1192
1193<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
1194
1195<p class=MsoNormal>A file selection dialog will be shown; its appearance will
1196depend on your OS. Change the search directory to <b style='mso-bidi-font-weight:
1197normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1198minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>TOF
1199Calibration/data</span></b> and then select the file <b style='mso-bidi-font-weight:
1200normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1201minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PG3_17541.gsa</span></b>
1202and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1203mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1204minor-latin'>Open</span></b>.<span style='mso-no-proof:yes'> A window will
1205appear “</span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1206"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1207minor-latin;mso-no-proof:yes'>Is this the file you want?</span></b><span
1208style='mso-no-proof:yes'>”. Press </span><b style='mso-bidi-font-weight:normal'><span
1209style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1210mso-hansi-theme-font:minor-latin;mso-no-proof:yes'>Yes</span></b><span
1211style='mso-no-proof:yes'>. The file selection dialog will reappear; select the </span><b
1212style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1213mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-no-proof:
1214yes'>PGHR_60-2015A.prm</span></b><span style='mso-no-proof:yes'> file. It
1215contains the POWGEN instrument parameters provided along with the data; this
1216file is in the old GSAS iparm file format and does not include all the
1217instrument parameters used by GSAS-II. This is what we will be improving in
1218this tutorial.<o:p></o:p></span></p>
1219
1220<p class=MsoNormal><span style='mso-no-proof:yes'><o:p>&nbsp;</o:p></span></p>
1221
1222<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1223 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1224 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1225 <v:stroke joinstyle="miter"/>
1226 <v:formulas>
1227  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1228  <v:f eqn="sum @0 1 0"/>
1229  <v:f eqn="sum 0 0 @1"/>
1230  <v:f eqn="prod @2 1 2"/>
1231  <v:f eqn="prod @3 21600 pixelWidth"/>
1232  <v:f eqn="prod @3 21600 pixelHeight"/>
1233  <v:f eqn="sum @0 0 1"/>
1234  <v:f eqn="prod @6 1 2"/>
1235  <v:f eqn="prod @7 21600 pixelWidth"/>
1236  <v:f eqn="sum @8 21600 0"/>
1237  <v:f eqn="prod @7 21600 pixelHeight"/>
1238  <v:f eqn="sum @10 21600 0"/>
1239 </v:formulas>
1240 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1241 <o:lock v:ext="edit" aspectratio="t"/>
1242</v:shapetype><v:shape id="Picture_x0020_34" o:spid="_x0000_i1055" type="#_x0000_t75"
1243 style='width:370.5pt;height:211.5pt;visibility:visible;mso-wrap-style:square'>
1244 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image012.png"
1245  o:title=""/>
1246</v:shape><![endif]--><![if !vml]><img border=0 width=494 height=282
1247src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image012.png"
1248v:shapes="Picture_x0020_34"><![endif]></span></p>
1249
1250<p class=MsoNormal>At this point the data tree window will have several entries
1251and the powder pattern will appear. Next, select the <b style='mso-bidi-font-weight:
1252normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1253minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b> item in the
1254GSASII Data tree under <b style='mso-bidi-font-weight:normal'><span
1255style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1256mso-hansi-theme-font:minor-latin'>PWDR PG3_17541.gsa Bank 1</span></b> and set the
1257lower limit to be at the end of the pattern (easily done by dragging the green
1258dashed line to below the end of the pattern; it will snap back to the 1<sup>st</sup>
1259point).</p>
1260
1261<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1262 id="Picture_x0020_37" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:468pt;
1263 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1264 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image013.png"
1265  o:title=""/>
1266</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1267src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image027.png"
1268v:shapes="Picture_x0020_37"><![endif]></span><span
1269style='mso-spacerun:yes'> </span><b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
1270
1271<h3><span style='mso-spacerun:yes'> </span>Step 2: Select peaks</h3>
1272
1273<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
1274style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1275mso-hansi-theme-font:minor-latin'>PWDR PG3_17541.gsa Bank 1 </span></b>GSASII
1276Data tree item find the <b style='mso-bidi-font-weight:normal'><span
1277style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1278mso-hansi-theme-font:minor-latin'>Peak List</span></b> entry; it will be empty.
1279Select the menu item <b style='mso-bidi-font-weight:normal'><span
1280style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1281mso-hansi-theme-font:minor-latin'>Peak Fitting/Auto search</span></b> to
1282populate the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1283"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1284minor-latin'>Peak List</span></b>. This will select almost every peak in the
1285pattern (I got 66 peaks).</p>
1286
1287<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1288 id="Picture_x0020_38" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:468pt;
1289 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1290 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image028.png"
1291  o:title=""/>
1292</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1293src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image029.png"
1294v:shapes="Picture_x0020_38"><![endif]></span></p>
1295
1296<p class=MsoNormal>However, it can fail by selecting a peak multiple times if
1297the data is too noisy. You should check through the list and eliminate any
1298close duplicates (in this instance there didn’t appear to be any). A peak can
1299be eliminated by placing the cursor on the vertical blue line and pressing the
1300right mouse button; the line should vanish and the entry in the table deleted.
1301Notice that the position for the highest 2 TOF peaks are misplaced. You can
1302shift them by placing the cursor on the blue line and with the left mouse
1303button down, drag each line to match its peak top (zooming in before can help).
1304If you want you can add more of the unpicked lines to the list (I didn’t). To
1305do this (zooming in helps) place the cursor on a data point at the top of a
1306peak and press the left mouse button. It is easiest to proceed from right to
1307left so the tool tip stays out of the way as you work. For any of these
1308operations the zoom buttons at the bottom left of the plot window must be
1309turned off.</p>
1310
1311<h3>Step 3: Fit peaks</h3>
1312
1313<p class=MsoNormal>To do the initial fit to the peaks, select the <b
1314style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1315mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak
1316Fitting/<span class=SpellE>Peakfit</span></span></b> menu item in the data
1317window. GSAS-II will ask for a project name before continuing, enter a name (I
1318chose <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1319mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>calibrate</span></b>).
1320The project file (<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1321style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1322mso-hansi-theme-font:minor-latin'>calibrate.gpx</span></b></span>) will be
1323written into your local directory selected in the File Dialog; then the
1324refinement will proceed. The resulting plot will look like (I keyed ‘<b
1325style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1326mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>s</span></b>’
1327and ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1328mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>q</span></b>’
1329on the plot to get a <span class=SpellE>sqrt</span>(I) vs q plot which spread
1330out the peaks a bit better than a I vs TOF plot).</p>
1331
1332<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1333 id="Picture_x0020_39" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:468pt;
1334 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1335 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image030.png"
1336  o:title=""/>
1337</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1338src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image031.png"
1339v:shapes="Picture_x0020_39"><![endif]></span></p>
1340
1341<p class=MsoNormal>The fit to the background can be improved by adding more
1342terms; I set the number of <span class=SpellE>chebyschev</span> terms to <b
1343style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1344mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>6</span></b>.
1345The peak positions should also be refined; to set them go back to the <b
1346style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1347mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>
1348data window, select one of the items under the 1<sup>st</sup> <b
1349style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1350mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
1351column, select the “<b style='mso-bidi-font-weight:normal'><span
1352style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1353mso-hansi-theme-font:minor-latin'>refine</span></b>” box (the column will turn
1354blue), then press <b style='mso-bidi-font-weight:normal'><span
1355style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1356mso-hansi-theme-font:minor-latin'>y</span></b>. All the position refine boxes
1357will be checked. Then repeat the <b style='mso-bidi-font-weight:normal'><span
1358style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1359mso-hansi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>Peakfit</span></span></b>
1360menu item; a new plot will appear with a better fit.</p>
1361
1362<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1363 id="Picture_x0020_40" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:468pt;
1364 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1365 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image032.png"
1366  o:title=""/>
1367</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1368src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image033.png"
1369v:shapes="Picture_x0020_40"><![endif]></span></p>
1370
1371<h3>Step 4: Setup for calibration</h3>
1372
1373<p class=MsoNormal>Now that we have a reasonably well fit set of peak
1374positions, we next need to index them with respect to the lattice parameters of
1375the standard. Select the <b style='mso-bidi-font-weight:normal'><span
1376style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1377mso-hansi-theme-font:minor-latin'>Index Peak List</span></b> entry in the
1378GSAS-II Data tree, an empty data window will appear. Populate it by selecting <b
1379style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1380mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Load/Reload</span></b>
1381menu item. The data table will show the positions &amp; intensities along with
1382000 for <span class=SpellE>hkl</span> for each one.</p>
1383
1384<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1385 id="Picture_x0020_41" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:468pt;
1386 height:300.75pt;visibility:visible;mso-wrap-style:square'>
1387 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image034.png"
1388  o:title=""/>
1389</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
1390src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image035.png"
1391v:shapes="Picture_x0020_41"><![endif]></span></p>
1392
1393<p class=MsoNormal>Next, select the <b style='mso-bidi-font-weight:normal'><span
1394style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1395mso-hansi-theme-font:minor-latin'>Unit Cells List</span></b> from the GSAS-II
1396Data tree. A new window will appear. Change <span class=SpellE>Bravais</span>
1397lattice to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1398"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1399minor-latin'>Pm3m</span></b>, select <b style='mso-bidi-font-weight:normal'><span
1400style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1401mso-hansi-theme-font:minor-latin'>P m 3 m</span></b> for the Space group and
1402enter the lattice parameter (<b style='mso-bidi-font-weight:normal'><span
1403style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1404mso-hansi-theme-font:minor-latin'>4.15689</span></b>) in the <b
1405style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1406mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Unit cell: a
1407=</span></b> box (Press <b style='mso-bidi-font-weight:normal'><span
1408style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1409mso-hansi-theme-font:minor-latin'>Enter</span></b> to set the value). The
1410window should look like</p>
1411
1412<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1413 id="Picture_x0020_42" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:468pt;
1414 height:135pt;visibility:visible;mso-wrap-style:square'>
1415 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image036.png"
1416  o:title=""/>
1417</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=180
1418src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image037.png"
1419v:shapes="Picture_x0020_42"><![endif]></span></p>
1420
1421<p class=MsoNormal>Press the <b style='mso-bidi-font-weight:normal'><span
1422style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1423mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b>
1424button, the plot should show a suite of red dashed vertical lines giving all
1425the allowed reflection positions which should closely match the blue peak
1426position lines.</p>
1427
1428<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1429 id="Picture_x0020_43" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:468pt;
1430 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1431 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image038.png"
1432  o:title=""/>
1433</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1434src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image039.png"
1435v:shapes="Picture_x0020_43"><![endif]></span></p>
1436
1437<p class=MsoNormal>The Index Peak List window now shows <span class=SpellE>hkl</span>
1438values for each entry</p>
1439
1440<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1441 id="Picture_x0020_44" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:468pt;
1442 height:290.25pt;visibility:visible;mso-wrap-style:square'>
1443 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image040.png"
1444  o:title=""/>
1445</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=387
1446src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image041.png"
1447v:shapes="Picture_x0020_44"><![endif]></span></p>
1448
1449<p class=MsoNormal>The calibration set up is now complete.</p>
1450
1451<h3>Step 5: Calibration of diffractometer constants</h3>
1452
1453<p class=MsoNormal>As we now have a set of reflection positions each properly
1454indexed so that the d-<span class=SpellE>spacings</span> are known, we can now
1455determine the diffractometer coefficients (C, A, B and Z) that give TOF from
1456d-spacing according to</p>
1457
1458<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1459
1460<p class=MsoNormal><!--[if gte msEquation 12]><m:oMathPara><m:oMathParaPr><m:jc
1461   m:val="left"/></m:oMathParaPr><m:oMath><i style='mso-bidi-font-style:normal'><span
1462  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
1463    style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1464    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1465    normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1466    normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1467    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
1468  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
1469     m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1470    "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1471    mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><i
1472    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
1473    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
1474  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
1475style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1476"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
1477mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
1478 id="_x0000_i1025" type="#_x0000_t75" style='width:2in;height:18.75pt'>
1479 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image042.png"
1480  o:title="" chromakey="white"/>
1481</v:shape><![endif]--><![if !vml]><img width=192 height=25
1482src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image043.png"
1483v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
1484
1485<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1486
1487<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
1488style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1489mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> from the
1490GSAS-II Data tree. The data window will show</p>
1491
1492<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1493 id="Picture_x0020_45" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:468pt;
1494 height:290.25pt;visibility:visible;mso-wrap-style:square'>
1495 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image044.png"
1496  o:title=""/>
1497</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=387
1498src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image045.png"
1499v:shapes="Picture_x0020_45"><![endif]></span></p>
1500
1501<p class=MsoNormal>And the plot will show the corresponding function curves </p>
1502
1503<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1504 id="Picture_x0020_46" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:468pt;
1505 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1506 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image046.png"
1507  o:title=""/>
1508</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1509src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image058.png"
1510v:shapes="Picture_x0020_46"><![endif]></span></p>
1511
1512<p class=MsoNormal>Although a previous calibration gave values for <span
1513class=SpellE>difA</span> and Zero, we will start fresh; set them both to zero.
1514Select the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1515style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1516mso-hansi-theme-font:minor-latin'>difC</span></b></span><b style='mso-bidi-font-weight:
1517normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1518minor-latin;mso-hansi-theme-font:minor-latin'> Refine</span></b>? box and do <b
1519style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1520mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>;
1521the plot will show the result of the calibration</p>
1522
1523<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1524 id="Picture_x0020_47" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:468pt;
1525 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1526 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image059.png"
1527  o:title=""/>
1528</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1529src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image060.png"
1530v:shapes="Picture_x0020_47"><![endif]></span></p>
1531
1532<p class=MsoNormal>If you have any very bad data points (far outside the blue
1533bands), you should remove them. <span style='mso-spacerun:yes'> </span>Use the
1534mouse cursor to determine their position so you can find it in the <b
1535style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1536mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Index Peak
1537List</span></b>. Select that data item from the tree. Uncheck the <b
1538style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1539mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>use</span></b>
1540box for it. Go back to <b style='mso-bidi-font-weight:normal'><span
1541style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1542mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> and repeat <b
1543style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1544mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>;
1545the plot will look a lot better.</p>
1546
1547<p class=MsoNormal>What is shown is the discrepancy between observed and
1548calculated position divided by the position (&#916;T/T) vs d-spacing. The error
1549bars reflect the uncertainty in the fitted peak positions. The red dashed line
1550is obviously zero discrepancy and the blue dashed lines represent the width of
1551a data bin above and below zero (e.g. 2 bins from one blue line to the other)
1552to give you a sense of how significant the discrepancies are. One can improve
1553the fit by including the <span class=SpellE><b style='mso-bidi-font-weight:
1554normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1555minor-latin;mso-hansi-theme-font:minor-latin'>difB</span></b></span><b
1556style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1557mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> </span></b>and<b
1558style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1559mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> ZERO</span></b>
1560parameters; select them and repeat <b style='mso-bidi-font-weight:normal'><span
1561style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1562mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>. The fit is
1563much improved.</p>
1564
1565<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1566 id="Picture_x0020_48" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:468pt;
1567 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1568 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image061.png"
1569  o:title=""/>
1570</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1571src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image062.png"
1572v:shapes="Picture_x0020_48"><![endif]></span></p>
1573
1574<p class=MsoNormal>One might get some improvement by refining <span
1575class=SpellE>DifA</span>. I got the f<span style='mso-no-proof:yes'>ollowing
1576new parameters<o:p></o:p></span></p>
1577
1578<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1579 id="Picture_x0020_49" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt;
1580 height:190.5pt;visibility:visible;mso-wrap-style:square'>
1581 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image063.png"
1582  o:title=""/>
1583</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=254
1584src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image064.png"
1585v:shapes="Picture_x0020_49"><![endif]></span></p>
1586
1587<p class=MsoNormal>The fitted values are clearly about one TOF bin of zero or
1588less.</p>
1589
1590<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1591 id="Picture_x0020_50" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:468pt;
1592 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1593 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image065.png"
1594  o:title=""/>
1595</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1596src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image066.png"
1597v:shapes="Picture_x0020_50"><![endif]></span></p>
1598
1599<p class=MsoNormal>As these values have now been established, uncheck all their
1600refinement boxes. This ends the first part of this tutorial exercise; you may
1601save the project if you wish, select <b style='mso-bidi-font-weight:normal'><span
1602style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1603mso-hansi-theme-font:minor-latin'>File/Save project</span></b> from the GSAS-II
1604data tree window. Notice that we did not establish values for the instrument
1605profile coefficients (alpha, beta &amp; sig terms). These will be established
1606in the second part of the tutorial.</p>
1607
1608<h2>Part II. Determine the instrument profile coefficients</h2>
1609
1610<p class=MsoNormal>To best establish the profile coefficients one must have the
1611best model for the fitting. In this case we will change the background function
1612to something more flexible than the 6 term <span class=SpellE>chebyschev</span>
1613function used above and add all visible peaks beyond those found by the
1614automatic procedure used above.</p>
1615
1616<h3>Step 1. Change background</h3>
1617
1618<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1619style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1620mso-hansi-theme-font:minor-latin'>Background</span></b> tree item; you should
1621see</p>
1622
1623<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1624 id="Picture_x0020_18" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:402pt;
1625 height:160.5pt;visibility:visible;mso-wrap-style:square'>
1626 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image021.png"
1627  o:title=""/>
1628</v:shape><![endif]--><![if !vml]><img border=0 width=536 height=214
1629src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image021.png"
1630v:shapes="Picture_x0020_18"><![endif]></span></p>
1631
1632<p class=MsoNormal>From the <b style='mso-bidi-font-weight:normal'><span
1633style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1634mso-hansi-theme-font:minor-latin'>Background function</span></b> pulldown,
1635select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1636mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>log
1637interpolate</span></b> and set the <b style='mso-bidi-font-weight:normal'><span
1638style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1639mso-hansi-theme-font:minor-latin'>No. <span class=SpellE>coeff</span>.</span></b>
1640to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1641mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>10</span></b>.
1642This will select 10 fixed position points across the pattern between the limits
1643located in constant log(TOF) steps; this puts more points at the short TOF end
1644of the pattern where the background is changing most rapidly. Return to <b
1645style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1646mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>
1647and do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1648mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak
1649Fitting/<span class=SpellE>Peakfit</span></span></b>; this should give a better
1650fit to the background.</p>
1651
1652<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1653 id="Picture_x0020_51" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:468pt;
1654 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1655 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image067.png"
1656  o:title=""/>
1657</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1658src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image068.png"
1659v:shapes="Picture_x0020_51"><![endif]></span></p>
1660
1661<h3>Step 2. Add more peaks to be fitted</h3>
1662
1663<p class=MsoNormal>Now zoom in on the right hand end of the pattern and select
1664every unmarked peak you can see. Be sure the zoom button is off and you can use
1665the &lt; &gt; buttons to shift the pattern left or right. It is essential to
1666include as many peaks as possible because including them forces the background
1667to its “true” level and thus giving each peak its true shape. The high Q end of
1668my pattern looked like</p>
1669
1670<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1671 id="Picture_x0020_52" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
1672 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1673 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image069.png"
1674  o:title=""/>
1675</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1676src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image070.png"
1677v:shapes="Picture_x0020_52"><![endif]></span></p>
1678
1679<p class=MsoNormal>When I was done; I had 130 peaks. Do <b style='mso-bidi-font-weight:
1680normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1681minor-latin;mso-hansi-theme-font:minor-latin'>Peak fitting/<span class=SpellE>Peakfit</span></span></b>;
1682all peaks should fit in a few seconds and the background line should drop a
1683bit.</p>
1684
1685<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1686 id="Picture_x0020_53" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468pt;
1687 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1688 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image071.png"
1689  o:title=""/>
1690</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1691src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image072.png"
1692v:shapes="Picture_x0020_53"><![endif]></span></p>
1693
1694<p class=MsoNormal>I’ve dragged the difference curve up so you can see it.
1695Notice that it is mostly from position errors; so set the refine boxes for
1696position (<span class=SpellE>i.e</span> pick a box, pick the <b
1697style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1698mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
1699column heading &amp; press <b style='mso-bidi-font-weight:normal'><span
1700style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1701mso-hansi-theme-font:minor-latin'>y</span></b>). Repeat <b style='mso-bidi-font-weight:
1702normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1703minor-latin;mso-hansi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>Peakfit</span></span></b>;
1704the fit will improve. On the console listing before the peak listing the
1705residuals are shown; <span class=SpellE>Rwp</span> ~13%</p>
1706
1707<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1708 id="Picture_x0020_54" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt;
1709 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1710 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image071.png"
1711  o:title=""/>
1712</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1713src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image072.png"
1714v:shapes="Picture_x0020_54"><![endif]></span></p>
1715
1716<p class=MsoNormal>You might want to save the project at this point; do <b
1717style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1718mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>File/Save
1719project</span></b> from the main GSAS-II data tree window.</p>
1720
1721<h3>Step 3. Refine profile coefficients</h3>
1722
1723<p class=MsoNormal>In this step you will be selecting some profile coefficients
1724(alpha to sig-q) for refinement, doing peak fits and hopefully improving the
1725fit to the profile. Occasionally the refinement will diverge or fail; use the <b
1726style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1727mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak
1728fitting/Undo</span></b> command immediately to recover. The Background,
1729Instrument Parameters and Peak List values will all be restored. Select <b
1730style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1731mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
1732Parameters</span></b> from the GSAS-II data tree; the data window will show</p>
1733
1734<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1735 id="Picture_x0020_55" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:383.25pt;
1736 height:405pt;visibility:visible;mso-wrap-style:square'>
1737 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image073.png"
1738  o:title=""/>
1739</v:shape><![endif]--><![if !vml]><img border=0 width=511 height=540
1740src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image073.png"
1741v:shapes="Picture_x0020_55"><![endif]></span></p>
1742
1743<p class=MsoNormal>You should realize that alpha largely affects the sharpness
1744of the leading TOF edge of each peak; larger values mean sharper front edges. Beta
1745terms affect the trailing TOF edge in the same way. Sig terms affect the
1746Gaussian shape component of the peak profiles; larger values result in broader
1747peaks. The coefficients describe the alpha, beta and sig values as follows:</p>
1748
1749<p class=MsoNormal><!--[if gte msEquation 12]><m:oMath><i style='mso-bidi-font-style:
1750 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
1751    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1752   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1753   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSub><m:sSubPr><span
1754     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1755     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1756     normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1757     normal'><span style='font-family:"Cambria Math",serif'><m:r>&#945;</m:r></span></i></m:e><m:sub><i
1758     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
1759   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
1760style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1761"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1762top:6.0pt;mso-text-raise:-6.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1763EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1764 type="#_x0000_t75" style='width:48pt;height:19.5pt'>
1765 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image074.png"
1766  o:title="" chromakey="white"/>
1767</v:shape><![endif]--><![if !vml]><img width=64 height=26
1768src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image075.png"
1769v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
1770style='mso-spacerun:yes'>     </span><!--[if gte msEquation 12]><m:oMath><i
1771 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
1772   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1773   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1774   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1775   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1776   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
1777 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
1778    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1779   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1780   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSub><m:sSubPr><span
1781     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1782     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1783     normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1784     normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1785     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
1786     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1787     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1788     normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1789     normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1790     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
1791 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
1792    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1793   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1794   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSub><m:sSubPr><span
1795     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1796     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1797     normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1798     normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1799     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
1800     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1801     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1802     normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1803     normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1804     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
1805style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1806"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1807top:7.0pt;mso-text-raise:-7.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1808EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1809 type="#_x0000_t75" style='width:123pt;height:24pt'>
1810 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image076.png"
1811  o:title="" chromakey="white"/>
1812</v:shape><![endif]--><![if !vml]><img width=164 height=32
1813src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image077.png"
1814v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
1815style='mso-spacerun:yes'> </span><!--[if gte msEquation 12]><m:oMath><m:sSup><m:sSupPr><span
1816   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1817   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1818   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1819   normal'><span style='font-family:"Cambria Math",serif'><m:r><span
1820    style='mso-spacerun:yes'>  </span><span style='mso-spacerun:yes'> </span><span
1821    style='mso-spacerun:yes'>   </span></m:r><m:r>&#963;</m:r></span></i></m:e><m:sup><i
1822   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
1823 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>=</m:r></span></i><m:sSubSup><m:sSubSupPr><span
1824   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1825   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1826   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1827   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1828   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
1829   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
1830 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>+</m:r></span></i><m:sSubSup><m:sSubSupPr><span
1831   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1832   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1833   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1834   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1835   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
1836   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
1837   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1838   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1839   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1840   normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1841   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
1842 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>+</m:r></span></i><m:sSubSup><m:sSubSupPr><span
1843   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1844   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1845   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1846   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1847   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
1848   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
1849   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1850   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1851   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1852   normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1853   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
1854 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
1855    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1856   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1857   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSubSup><m:sSubSupPr><span
1858     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1859     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1860     normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i
1861     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
1862     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
1863     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
1864     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1865     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1866     normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1867     normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1868     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
1869style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1870"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1871top:7.0pt;mso-text-raise:-7.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1872EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1873 type="#_x0000_t75" style='width:183pt;height:25.5pt'>
1874 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image078.png"
1875  o:title="" chromakey="white"/>
1876</v:shape><![endif]--><![if !vml]><img width=244 height=34
1877src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image079.png"
1878v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
1879
1880<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1881
1882<p class=MsoNormal>The refinable coefficients are: alpha (&#945;<sub>0</sub>),
1883beta-0 (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
1884   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1885   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1886   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1887   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1888   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
1889style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1890"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1891top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1892EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1893 type="#_x0000_t75" style='width:12pt;height:14.25pt'>
1894 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image080.png"
1895  o:title="" chromakey="white"/>
1896</v:shape><![endif]--><![if !vml]><img width=16 height=19
1897src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image081.png"
1898v:shapes="_x0000_i1025"><![endif]></span><![endif]>), beta-1 (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
1899   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1900   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1901   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1902   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1903   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
1904style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1905"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1906top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1907EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1908 type="#_x0000_t75" style='width:12pt;height:14.25pt'>
1909 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image082.png"
1910  o:title="" chromakey="white"/>
1911</v:shape><![endif]--><![if !vml]><img width=16 height=19
1912src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image083.png"
1913v:shapes="_x0000_i1025"><![endif]></span><![endif]>), beta-q (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
1914   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1915   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1916   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1917   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1918   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
1919style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1920"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1921top:4.5pt;mso-text-raise:-4.5pt;mso-ansi-language:EN-US;mso-fareast-language:
1922EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1923 type="#_x0000_t75" style='width:12pt;height:15.75pt'>
1924 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image084.png"
1925  o:title="" chromakey="white"/>
1926</v:shape><![endif]--><![if !vml]><img width=16 height=21
1927src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image085.png"
1928v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-0 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1929   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1930   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1931   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1932   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1933   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
1934   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
1935style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1936"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1937top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1938EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1939 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
1940 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image086.png"
1941  o:title="" chromakey="white"/>
1942</v:shape><![endif]--><![if !vml]><img width=18 height=19
1943src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image087.png"
1944v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-1 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1945   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1946   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1947   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1948   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1949   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
1950   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
1951style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1952"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1953top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1954EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1955 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
1956 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image088.png"
1957  o:title="" chromakey="white"/>
1958</v:shape><![endif]--><![if !vml]><img width=18 height=19
1959src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image089.png"
1960v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-2 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1961   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1962   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1963   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1964   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1965   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
1966   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
1967style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1968"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1969top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1970EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1971 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
1972 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image090.png"
1973  o:title="" chromakey="white"/>
1974</v:shape><![endif]--><![if !vml]><img width=18 height=19
1975src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image091.png"
1976v:shapes="_x0000_i1025"><![endif]></span><![endif]>) and sig-q (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1977   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1978   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1979   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1980   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1981   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
1982   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
1983style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1984"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1985top:4.5pt;mso-text-raise:-4.5pt;mso-ansi-language:EN-US;mso-fareast-language:
1986EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1987 type="#_x0000_t75" style='width:13.5pt;height:15.75pt'>
1988 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image092.png"
1989  o:title="" chromakey="white"/>
1990</v:shape><![endif]--><![if !vml]><img width=18 height=21
1991src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image093.png"
1992v:shapes="_x0000_i1025"><![endif]></span><![endif]>). Some of the values given
1993above are probably not appropriate; looking at the difference curve it appears
1994that the peak width is most in error. Refine <b style='mso-bidi-font-weight:
1995normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1996minor-latin;mso-hansi-theme-font:minor-latin'>sig-1</span></b> and <b
1997style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1998mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>sig-2</span></b>.
1999Remember to go back to <b style='mso-bidi-font-weight:normal'><span
2000style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2001mso-hansi-theme-font:minor-latin'>Peak List</span></b> to do the fitting. My <span
2002class=SpellE>Rwp</span> improved to 7.17% and the new coefficients looked like</p>
2003
2004<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2005 id="Picture_x0020_56" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:383.25pt;
2006 height:405pt;visibility:visible;mso-wrap-style:square'>
2007 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image094.png"
2008  o:title=""/>
2009</v:shape><![endif]--><![if !vml]><img border=0 width=511 height=540
2010src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image094.png"
2011v:shapes="Picture_x0020_56"><![endif]></span></p>
2012
2013<p class=MsoNormal>After adding <b style='mso-bidi-font-weight:normal'><span
2014style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2015mso-hansi-theme-font:minor-latin'>sig-0</span></b> and <b style='mso-bidi-font-weight:
2016normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2017minor-latin;mso-hansi-theme-font:minor-latin'>sig-q</span></b> to the
2018refinement, my residual improved slightly to <span class=SpellE>Rwp</span>=6.05%.
2019A zoom view of some peaks around TOF~20000µs</p>
2020
2021<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2022 id="Picture_x0020_57" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:468pt;
2023 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2024 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image095.png"
2025  o:title=""/>
2026</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
2027src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image096.png"
2028v:shapes="Picture_x0020_57"><![endif]></span></p>
2029
2030<p class=MsoNormal>Suggests that the beta terms are too large, i.e. the
2031trailing edges are calculating too sharp compared to the data. In two steps
2032first add <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2033mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>beta-0</span></b>
2034to the refinement and then second add <b style='mso-bidi-font-weight:normal'><span
2035style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2036mso-hansi-theme-font:minor-latin'>beta-1</span></b>. The two refinements
2037improve the fit (<span class=SpellE>Rwp</span>=5.6% after the 1<sup>st</sup>
2038step and <span class=SpellE>Rwp</span>=5.4% after the 2<sup>nd</sup>). The
2039resulting coefficients are</p>
2040
2041<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2042 id="Picture_x0020_58" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:383.25pt;
2043 height:405pt;visibility:visible;mso-wrap-style:square'>
2044 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image097.png"
2045  o:title=""/>
2046</v:shape><![endif]--><![if !vml]><img border=0 width=511 height=540
2047src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image097.png"
2048v:shapes="Picture_x0020_58"><![endif]></span></p>
2049
2050<p class=MsoNormal>And the fit in the above region is now much better.</p>
2051
2052<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2053 id="Picture_x0020_59" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
2054 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2055 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image098.png"
2056  o:title=""/>
2057</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
2058src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image099.png"
2059v:shapes="Picture_x0020_59"><![endif]></span></p>
2060
2061<p class=MsoNormal>The principal errors now seem to be on the front edge of the
2062peaks. After adding <b style='mso-bidi-font-weight:normal'><span
2063style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2064mso-hansi-theme-font:minor-latin'>alpha</span></b> to the refinement, I got <span
2065class=SpellE>Rwp</span>=4.45% and the difference curve is almost flat.</p>
2066
2067<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2068 id="Picture_x0020_60" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:468pt;
2069 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2070 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image100.png"
2071  o:title=""/>
2072</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
2073src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image101.png"
2074v:shapes="Picture_x0020_60"><![endif]></span></p>
2075
2076<p class=MsoNormal>The coefficients are</p>
2077
2078<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2079 id="Picture_x0020_62" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:383.25pt;
2080 height:405pt;visibility:visible;mso-wrap-style:square'>
2081 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image102.png"
2082  o:title=""/>
2083</v:shape><![endif]--><![if !vml]><img border=0 width=511 height=540
2084src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image102.png"
2085v:shapes="Picture_x0020_62"><![endif]></span></p>
2086
2087<p class=MsoNormal>As this represents a very good fit to the profile, it would
2088be useful to save the project (do <b style='mso-bidi-font-weight:normal'><span
2089style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2090mso-hansi-theme-font:minor-latin'>File/Save project</span></b> from the main
2091GSAS-II data tree menu) and make a new instrument file (do <b style='mso-bidi-font-weight:
2092normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2093minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Save profile</span></b>
2094from the Instrument Parameters menu; you can overwrite the existing one). I did
2095try to refine beta-q; that gave a failed refinement. However, the material used
2096for the calibration (SRM 660b La10B6) does have some sample broadening. As this
2097almost always shows up as a Lorentzian contribution to the peak profiles one
2098can accommodate it by refining <b style='mso-bidi-font-weight:normal'><span
2099style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2100mso-hansi-theme-font:minor-latin'>X</span></b> and <b style='mso-bidi-font-weight:
2101normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2102minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>. After refining them
2103I get a substantial improvement <span class=SpellE>Rwp</span>=3.24% and there
2104are considerable changes in the other coefficients because they no longer have
2105to compensate for the missing Lorentzian component. Their values then represent
2106the instrument contribution to the profile.</p>
2107
2108<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2109 id="Picture_x0020_63" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:383.25pt;
2110 height:405pt;visibility:visible;mso-wrap-style:square'>
2111 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image103.png"
2112  o:title=""/>
2113</v:shape><![endif]--><![if !vml]><img border=0 width=511 height=540
2114src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image103.png"
2115v:shapes="Picture_x0020_63"><![endif]></span></p>
2116
2117<p class=MsoNormal>The profile fit is almost perfect</p>
2118
2119<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2120 id="Picture_x0020_64" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;
2121 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2122 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image104.png"
2123  o:title=""/>
2124</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
2125src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image105.png"
2126v:shapes="Picture_x0020_64"><![endif]></span></p>
2127
2128<p class=MsoNormal>I’ve switched back to a q plot and positioned the difference
2129curve to be about zero.</p>
2130
2131<h3>Step 4. Check diffractometer constants </h3>
2132
2133<p class=MsoNormal>Since these calibration fits for profile coefficients varied
2134the peak positions, a final check on the diffractometer constants is needed. To
2135do this, the new peak positions need to be loaded into the <b style='mso-bidi-font-weight:
2136normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2137minor-latin;mso-hansi-theme-font:minor-latin'>Index Peak List</span></b> (do <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'>Operations/Load/Reload</span></b>
2140in that menu). Notice that the Index peaks are no longer indexed. In <b
2141style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2142mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Unit Cells
2143List</span></b>, press the <b style='mso-bidi-font-weight:normal'><span
2144style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2145mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b>
2146button; this will index the lines. The go to <b style='mso-bidi-font-weight:
2147normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2148minor-latin;mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b>
2149and uncheck all the profile coefficient <b style='mso-bidi-font-weight:normal'><span
2150style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2151mso-hansi-theme-font:minor-latin'>Refine?</span></b> <span class=GramE>boxes</span>;
2152then check all the coefficients (<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'>difC</span></b></span>, <span
2155class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2156"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2157minor-latin;mso-bidi-theme-font:minor-latin'>difB</span></b></span>, <span
2158class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2159"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2160minor-latin'>difA</span></b></span> &amp; <b style='mso-bidi-font-weight:normal'><span
2161style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2162mso-hansi-theme-font:minor-latin'>Zero</span></b>). Do <b style='mso-bidi-font-weight:
2163normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2164minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>.
2165The agreement shows some deviations at very short d-spacing that weren’t
2166evident in the initial calibration.</p>
2167
2168<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2169 id="Picture_x0020_65" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:468pt;
2170 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2171 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image106.png"
2172  o:title=""/>
2173</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
2174src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image107.png"
2175v:shapes="Picture_x0020_65"><![endif]></span></p>
2176
2177<p class=MsoNormal>The fit now is better apart from a few stragglers at low d-<span
2178class=SpellE>spacings</span>. <span class=GramE>These</span> are very weak
2179peaks whose position was poorly determined. Almost all the rest are within a
21801TOF bin width around zero. Save the project <b style='mso-bidi-font-weight:
2181normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2182minor-latin;mso-hansi-theme-font:minor-latin'>(File/Save project</span></b> in
2183the main GSAS-II data tree menu).</p>
2184
2185<h3>Step 5. Make instrument parameter file</h3>
2186
2187<p class=MsoNormal>We now have a fully calibrated instrument with
2188diffractometer coefficients and profile coefficients. Uncheck all refinement
2189boxes and set <b style='mso-bidi-font-weight:normal'><span style='font-family:
2190"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2191minor-latin'>X</span></b> and <b style='mso-bidi-font-weight:normal'><span
2192style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2193mso-hansi-theme-font:minor-latin'>Y</span></b> back to zero. You should have</p>
2194
2195<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2196 id="Picture_x0020_66" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:383.25pt;
2197 height:405pt;visibility:visible;mso-wrap-style:square'>
2198 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image108.png"
2199  o:title=""/>
2200</v:shape><![endif]--><![if !vml]><img border=0 width=511 height=540
2201src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image108.png"
2202v:shapes="Picture_x0020_66"><![endif]></span></p>
2203
2204<p class=MsoNormal>This removes from the instrument parameters any sample
2205broadening effects and thus the remaining parameters are only dependent on the
2206instrument. To make an instrument parameter file do <b style='mso-bidi-font-weight:
2207normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2208minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Save profile</span></b>;
2209choose a suitable name expressing the particular instrument configuration used
2210in collecting the calibration data. I named it <b style='mso-bidi-font-weight:
2211normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2212minor-latin;mso-hansi-theme-font:minor-latin'>POWGEN_1066.instprm</span></b>
2213(with the default extension) to reflect the wavelength band used to collect it
2214on POWGEN. This completes this tutorial.</p>
2215
2216<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2217
2218</div>
2219
2220</body>
2221
2222</html>
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