source: Tutorials/TOF Calibration/Calibration of a TOF powder diffractometer.htm @ 2390

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414  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
415  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
416  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
417  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
418  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
419  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
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424   Name="Intense Quote"/>
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427  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
428  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
429  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
430  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
431  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
432  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
433  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
434  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
435  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
436  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
437  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
438  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
439  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
440  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
441  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
442  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
443  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
444  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
445  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
446  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
447  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
448  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
449  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
450  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
451  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
452  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
453  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
454  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
455  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
456  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
457  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
458  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
459  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
460  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
461  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
462  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
463  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
464  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
465  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
466  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
467  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
468  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
469  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
470  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
471  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
472  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
473  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
474  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
475  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
476  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
477  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
478  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
479  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
480  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
481  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
482  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
483  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
484  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
485  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
486  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
487  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
488  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
489  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
490  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
491  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
492  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
493  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
494  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
495  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
496  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
497  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
498  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
499  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
500  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
501  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
502  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
503  <w:LsdException Locked="false" Priority="19" QFormat="true"
504   Name="Subtle Emphasis"/>
505  <w:LsdException Locked="false" Priority="21" QFormat="true"
506   Name="Intense Emphasis"/>
507  <w:LsdException Locked="false" Priority="31" QFormat="true"
508   Name="Subtle Reference"/>
509  <w:LsdException Locked="false" Priority="32" QFormat="true"
510   Name="Intense Reference"/>
511  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
512  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
513   UnhideWhenUsed="true" Name="Bibliography"/>
514  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
515   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
516  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
517  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
518  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
519  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
520  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
521  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
522  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
523  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
524  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
525  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
526  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
527  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
528  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
529  <w:LsdException Locked="false" Priority="46"
530   Name="Grid Table 1 Light Accent 1"/>
531  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
532  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
533  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
534  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
535  <w:LsdException Locked="false" Priority="51"
536   Name="Grid Table 6 Colorful Accent 1"/>
537  <w:LsdException Locked="false" Priority="52"
538   Name="Grid Table 7 Colorful Accent 1"/>
539  <w:LsdException Locked="false" Priority="46"
540   Name="Grid Table 1 Light Accent 2"/>
541  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
542  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
543  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
544  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
545  <w:LsdException Locked="false" Priority="51"
546   Name="Grid Table 6 Colorful Accent 2"/>
547  <w:LsdException Locked="false" Priority="52"
548   Name="Grid Table 7 Colorful Accent 2"/>
549  <w:LsdException Locked="false" Priority="46"
550   Name="Grid Table 1 Light Accent 3"/>
551  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
552  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
553  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
554  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
555  <w:LsdException Locked="false" Priority="51"
556   Name="Grid Table 6 Colorful Accent 3"/>
557  <w:LsdException Locked="false" Priority="52"
558   Name="Grid Table 7 Colorful Accent 3"/>
559  <w:LsdException Locked="false" Priority="46"
560   Name="Grid Table 1 Light Accent 4"/>
561  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
562  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
563  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
564  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
565  <w:LsdException Locked="false" Priority="51"
566   Name="Grid Table 6 Colorful Accent 4"/>
567  <w:LsdException Locked="false" Priority="52"
568   Name="Grid Table 7 Colorful Accent 4"/>
569  <w:LsdException Locked="false" Priority="46"
570   Name="Grid Table 1 Light Accent 5"/>
571  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
572  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
573  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
574  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
575  <w:LsdException Locked="false" Priority="51"
576   Name="Grid Table 6 Colorful Accent 5"/>
577  <w:LsdException Locked="false" Priority="52"
578   Name="Grid Table 7 Colorful Accent 5"/>
579  <w:LsdException Locked="false" Priority="46"
580   Name="Grid Table 1 Light Accent 6"/>
581  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
582  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
583  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
584  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
585  <w:LsdException Locked="false" Priority="51"
586   Name="Grid Table 6 Colorful Accent 6"/>
587  <w:LsdException Locked="false" Priority="52"
588   Name="Grid Table 7 Colorful Accent 6"/>
589  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
590  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
591  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
592  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
593  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
594  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
595  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
596  <w:LsdException Locked="false" Priority="46"
597   Name="List Table 1 Light Accent 1"/>
598  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
599  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
600  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
601  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
602  <w:LsdException Locked="false" Priority="51"
603   Name="List Table 6 Colorful Accent 1"/>
604  <w:LsdException Locked="false" Priority="52"
605   Name="List Table 7 Colorful Accent 1"/>
606  <w:LsdException Locked="false" Priority="46"
607   Name="List Table 1 Light Accent 2"/>
608  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
609  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
610  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
611  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
612  <w:LsdException Locked="false" Priority="51"
613   Name="List Table 6 Colorful Accent 2"/>
614  <w:LsdException Locked="false" Priority="52"
615   Name="List Table 7 Colorful Accent 2"/>
616  <w:LsdException Locked="false" Priority="46"
617   Name="List Table 1 Light Accent 3"/>
618  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
619  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
620  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
621  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
622  <w:LsdException Locked="false" Priority="51"
623   Name="List Table 6 Colorful Accent 3"/>
624  <w:LsdException Locked="false" Priority="52"
625   Name="List Table 7 Colorful Accent 3"/>
626  <w:LsdException Locked="false" Priority="46"
627   Name="List Table 1 Light Accent 4"/>
628  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
629  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
630  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
631  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
632  <w:LsdException Locked="false" Priority="51"
633   Name="List Table 6 Colorful Accent 4"/>
634  <w:LsdException Locked="false" Priority="52"
635   Name="List Table 7 Colorful Accent 4"/>
636  <w:LsdException Locked="false" Priority="46"
637   Name="List Table 1 Light Accent 5"/>
638  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
639  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
640  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
641  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
642  <w:LsdException Locked="false" Priority="51"
643   Name="List Table 6 Colorful Accent 5"/>
644  <w:LsdException Locked="false" Priority="52"
645   Name="List Table 7 Colorful Accent 5"/>
646  <w:LsdException Locked="false" Priority="46"
647   Name="List Table 1 Light Accent 6"/>
648  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
649  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
650  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
651  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
652  <w:LsdException Locked="false" Priority="51"
653   Name="List Table 6 Colorful Accent 6"/>
654  <w:LsdException Locked="false" Priority="52"
655   Name="List Table 7 Colorful Accent 6"/>
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1142<div class=WordSection1>
1143
1144<p class=MsoNormal><span class=Heading1Char><span style='font-size:24.0pt'>Calibration
1145of a TOF powder diffractometer</span></span><b><span style='font-size:14.0pt;
1146color:#365F91;mso-themecolor:accent1;mso-themeshade:191'><o:p></o:p></span></b></p>
1147
1148<p class=MsoNormal>In this tutorial, data collected on the SNS instrument
1149POWGEN, are used. The calibration process will use the fitted positions of all
1150visible peaks in a pattern of NIST SRM 660b La<sup>11</sup>B<sub>6</sub>
1151(a=4.15689Å) obtained in a multiple single peak fit. The positions will be
1152compared to those expected from the known lattice parameters to establish the
1153diffractometer constants (<span class=SpellE>difC</span>, <span class=SpellE>difA</span>,
1154<span class=SpellE>difB</span> and Zero) used for calculating TOF peak
1155positions from d-<span class=SpellE>spacings</span>. For the second part of
1156this tutorial, the suite of peaks will be extended to include every visible
1157peak in the pattern and the peak fitting will include the various profile
1158coefficients thus fully describing the instrument contribution to the peak
1159profiles. Note that menu entries and user input are shown in bold face below as
1160<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1161mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1162Calibri;mso-bidi-theme-font:minor-latin'>Help/About GSAS-II</span></b>, which
1163lists first the name of the menu (here <b style='mso-bidi-font-weight:normal'><span
1164style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1165mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1166minor-latin'>Help</span></b>) and second the name of the entry in the menu
1167(here <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1168mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1169Calibri;mso-bidi-theme-font:minor-latin'>About GSAS-II</span></b>).</p>
1170
1171<p class=MsoNormal>If you have not done so already, <u><span style='color:#0070C0'><a
1172href="Starting%20GSAS.htm"><span style='color:windowtext;text-decoration:none;
1173text-underline:none'>start GSAS-II</span></a></span></u>.</p>
1174
1175<h1>Part I. Determine the diffractometer constants</h1>
1176
1177<h2>Step 1: Read in the data file</h2>
1178
1179<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Use the <b
1180style='mso-bidi-font-weight:normal'>Import/Powder data/from GSAS powder data
1181file</b> menu item to read the data file into the current GSAS-II project. </p>
1182
1183<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
1184
1185<p class=MsoNormal>A file selection dialog will be shown; its appearance will
1186depend on your OS. Change the search directory to <b style='mso-bidi-font-weight:
1187normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1188minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1189mso-bidi-theme-font:minor-latin'>TOF Calibration/data</span></b> and then
1190select the file <b style='mso-bidi-font-weight:normal'><span style='font-family:
1191"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1192minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>PG3_17541.gsa</span></b>
1193and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1194mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
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1196style='mso-no-proof:yes'> A window will appear “</span><b style='mso-bidi-font-weight:
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1198minor-latin;mso-hansi-theme-font:minor-latin;mso-no-proof:yes'>Is this the file
1199you want?</span></b><span style='mso-no-proof:yes'>”. Press </span><b
1200style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1201mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-no-proof:
1202yes'>Yes</span></b><span style='mso-no-proof:yes'>. The file selection dialog will
1203reappear; select the </span><b style='mso-bidi-font-weight:normal'><span
1204style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1205mso-hansi-theme-font:minor-latin;mso-no-proof:yes'>PGHR_60-2015A.prm</span></b><span
1206style='mso-no-proof:yes'> file. It contains the POWGEN instrument parameters
1207provided along with the data; this file is in the old GSAS iparm file format
1208and does not include all the instrument parameters used by GSAS-II. This is
1209what we will be improving in this tutorial.<o:p></o:p></span></p>
1210
1211<p class=MsoNormal><span style='mso-no-proof:yes'><o:p>&nbsp;</o:p></span></p>
1212
1213<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1214 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1215 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1216 <v:stroke joinstyle="miter"/>
1217 <v:formulas>
1218  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1219  <v:f eqn="sum @0 1 0"/>
1220  <v:f eqn="sum 0 0 @1"/>
1221  <v:f eqn="prod @2 1 2"/>
1222  <v:f eqn="prod @3 21600 pixelWidth"/>
1223  <v:f eqn="prod @3 21600 pixelHeight"/>
1224  <v:f eqn="sum @0 0 1"/>
1225  <v:f eqn="prod @6 1 2"/>
1226  <v:f eqn="prod @7 21600 pixelWidth"/>
1227  <v:f eqn="sum @8 21600 0"/>
1228  <v:f eqn="prod @7 21600 pixelHeight"/>
1229  <v:f eqn="sum @10 21600 0"/>
1230 </v:formulas>
1231 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1232 <o:lock v:ext="edit" aspectratio="t"/>
1233</v:shapetype><v:shape id="Picture_x0020_15" o:spid="_x0000_i1057" type="#_x0000_t75"
1234 style='width:300pt;height:187.5pt;visibility:visible;mso-wrap-style:square'>
1235 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image001.png"
1236  o:title=""/>
1237</v:shape><![endif]--><![if !vml]><img border=0 width=400 height=250
1238src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image001.png"
1239v:shapes="Picture_x0020_15"><![endif]></span></p>
1240
1241<p class=MsoNormal>At this point the data tree window will have several entries
1242and the powder pattern will appear. Although it is not necessary in this case,
1243you may wish to change the limits (green &amp; red vertical dashed lines). If
1244so select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1245"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1246minor-latin'>Limits</span></b> item in the GSASII Data tree under <b
1247style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1248mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
1249PG3_17541.gsa Bank 1</span></b> and set them as appropriate (usually due to
1250unusable data at the ends of the pattern).</p>
1251
1252<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1253style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_16"
1254 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:468.75pt;height:402pt;
1255 visibility:visible;mso-wrap-style:square'>
1256 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image002.png"
1257  o:title=""/>
1258</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=536
1259src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image003.png"
1260v:shapes="Picture_x0020_16"><![endif]></span></b><span
1261style='mso-spacerun:yes'> </span><b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
1262
1263<h2><span style='mso-spacerun:yes'> </span>Step 2: Select peaks</h2>
1264
1265<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
1266style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1267mso-hansi-theme-font:minor-latin'>PWDR PG3_17541.gsa Bank 1 </span></b>GSASII
1268Data tree item find the <b style='mso-bidi-font-weight:normal'><span
1269style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1270mso-hansi-theme-font:minor-latin'>Peak List</span></b> entry; it will be empty.
1271Select the menu item <b style='mso-bidi-font-weight:normal'><span
1272style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1273mso-hansi-theme-font:minor-latin'>Peak Fitting/Auto search</span></b> to
1274populate the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1275"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1276minor-latin'>Peak List</span></b>. This will select almost every peak in the
1277pattern (I got 66 peaks).</p>
1278
1279<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1280 id="Picture_x0020_17" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:466.5pt;
1281 height:399.75pt;visibility:visible;mso-wrap-style:square'>
1282 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image004.png"
1283  o:title=""/>
1284</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=533
1285src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image005.png"
1286v:shapes="Picture_x0020_17"><![endif]></span></p>
1287
1288<p class=MsoNormal>However, it can fail by selecting a peak multiple times if
1289the data is too noisy. You should check through the list and eliminate any
1290close duplicates (in this instance there didn’t appear to be any). A peak can
1291be eliminated by placing the cursor on the vertical blue line and pressing the
1292right mouse button; the line should vanish and the entry in the table deleted.
1293Notice that the position for the highest TOF peak is misplaced. You can shift
1294it by placing the cursor on the blue line and with the left mouse button down,
1295drag the line to match the peak top (zooming in before can help). If you want
1296you can add more of the unpicked lines to the list (I didn’t). To do this
1297(zooming in helps) place the cursor on a data point at the top of a peak and
1298press the left mouse button. It is easiest to proceed from right to left so the
1299tool tip stays out of the way as you work. For any of these operations the zoom
1300buttons at the bottom left of the plot window must be turned off (NB: one is
1301turned on in the above plot).</p>
1302
1303<h2>Step 3: Fit peaks</h2>
1304
1305<p class=MsoNormal>To do the initial fit to the peaks, select the <b
1306style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1307mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak
1308Fitting/<span class=SpellE>Peakfit</span></span></b> menu item in the <b
1309style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1310mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>
1311data window. GSAS-II will ask for a project name before continuing, enter a
1312name (I chose <b style='mso-bidi-font-weight:normal'><span style='font-family:
1313"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1314minor-latin'>calibrate</span></b>). The project file (<span class=SpellE><b
1315style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1316mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>calibrate.gpx</span></b></span>)
1317will be written into your local directory selected in the File Dialog; then the
1318refinement will proceed. The resulting plot will look like (I keyed ‘<b
1319style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1320mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>s</span></b>’
1321and ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1322mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>q</span></b>’
1323on the plot to get a <span class=SpellE>sqrt</span>(I) vs q plot which spread
1324out the peaks a bit better than a I vs TOF plot).</p>
1325
1326<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1327 id="Picture_x0020_4" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:525pt;
1328 height:450pt;visibility:visible;mso-wrap-style:square'>
1329 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image006.png"
1330  o:title=""/>
1331</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1332src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image006.png"
1333v:shapes="Picture_x0020_4"><![endif]></span></p>
1334
1335<p class=MsoNormal>The fit to the background can be improved by adding more
1336terms; I set the number of <span class=SpellE>chebyschev</span> terms to <b
1337style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1338mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>6</span></b>.
1339The peak positions should also be refined; to set them go back to the <b
1340style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1341mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>
1342data window, select one of the items under the 1<sup>st</sup> <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'>refine</span></b>
1345column, select the “<b style='mso-bidi-font-weight:normal'><span
1346style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1347mso-hansi-theme-font:minor-latin'>refine</span></b>” box (the column will turn
1348blue), then press <b style='mso-bidi-font-weight:normal'><span
1349style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1350mso-hansi-theme-font:minor-latin'>y</span></b>. All the position refine boxes
1351will be checked. Then repeat 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'>Peak Fitting/<span class=SpellE>Peakfit</span></span></b>
1354menu item; a new plot will appear with a better fit.</p>
1355
1356<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1357 id="Picture_x0020_5" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:525pt;
1358 height:450pt;visibility:visible;mso-wrap-style:square'>
1359 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image007.png"
1360  o:title=""/>
1361</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1362src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image007.png"
1363v:shapes="Picture_x0020_5"><![endif]></span></p>
1364
1365<h2>Step 4: Setup for calibration</h2>
1366
1367<p class=MsoNormal>Now that we have a reasonably well fit set of peak
1368positions, we next need to index them with respect to the lattice parameters of
1369the standard. Select the <b style='mso-bidi-font-weight:normal'><span
1370style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1371mso-hansi-theme-font:minor-latin'>Index Peak List</span></b> entry in the
1372GSAS-II Data tree, an empty data window will appear. Populate it by selecting <b
1373style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1374mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Load/Reload</span></b>
1375menu item. The data table will show the positions &amp; intensities along with
1376000 for <span class=SpellE>hkl</span> for each one.</p>
1377
1378<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1379 id="Picture_x0020_6" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:367.5pt;
1380 height:225pt;visibility:visible;mso-wrap-style:square'>
1381 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image008.png"
1382  o:title=""/>
1383</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=300
1384src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image008.png"
1385v:shapes="Picture_x0020_6"><![endif]></span></p>
1386
1387<p class=MsoNormal>Next, select the <b style='mso-bidi-font-weight:normal'><span
1388style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1389mso-hansi-theme-font:minor-latin'>Unit Cells List</span></b> from the GSAS-II
1390Data tree. A new window will appear. Change <span class=SpellE>Bravais</span>
1391lattice to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1392"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1393minor-latin'>Pm3m</span></b>, select <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'>P m 3 m</span></b> for the Space group and
1396enter the lattice parameter (<b style='mso-bidi-font-weight:normal'><span
1397style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1398mso-hansi-theme-font:minor-latin'>4.15689</span></b>) in the <b
1399style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1400mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Unit cell: a
1401=</span></b> box (Press <b style='mso-bidi-font-weight:normal'><span
1402style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1403mso-hansi-theme-font:minor-latin'>Enter</span></b> to set the value). The
1404window should look like</p>
1405
1406<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1407 id="Picture_x0020_7" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:546pt;
1408 height:184.5pt;visibility:visible;mso-wrap-style:square'>
1409 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image009.png"
1410  o:title=""/>
1411</v:shape><![endif]--><![if !vml]><img border=0 width=728 height=246
1412src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image009.png"
1413v:shapes="Picture_x0020_7"><![endif]></span></p>
1414
1415<p class=MsoNormal>Press the <b style='mso-bidi-font-weight:normal'><span
1416style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1417mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b>
1418button, the plot should show a suite of red dashed vertical lines giving all
1419the allowed reflection positions which should closely match the blue peak
1420position lines.</p>
1421
1422<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1423 id="Picture_x0020_23" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:560.25pt;
1424 height:450pt;visibility:visible;mso-wrap-style:square'>
1425 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image010.png"
1426  o:title=""/>
1427</v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
1428src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image010.png"
1429v:shapes="Picture_x0020_23"><![endif]></span></p>
1430
1431<p class=MsoNormal>The Index Peak List window now shows <span class=SpellE>hkl</span>
1432values for each entry</p>
1433
1434<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1435 id="Picture_x0020_24" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:367.5pt;
1436 height:225pt;visibility:visible;mso-wrap-style:square'>
1437 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image011.png"
1438  o:title=""/>
1439</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=300
1440src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image011.png"
1441v:shapes="Picture_x0020_24"><![endif]></span></p>
1442
1443<p class=MsoNormal>The calibration set up is now complete.</p>
1444
1445<h2>Step 5: Calibration of diffractometer constants</h2>
1446
1447<p class=MsoNormal>As we now have a set of reflection positions each properly
1448indexed so that the d-<span class=SpellE>spacings</span> are known, we can now
1449determine the diffractometer coefficients (C, A, B and Z) that give TOF from
1450d-spacing according to</p>
1451
1452<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1453
1454<p class=MsoNormal><!--[if gte msEquation 12]><m:oMathPara><m:oMathParaPr><m:jc
1455   m:val="left"/></m:oMathParaPr><m:oMath><i style='mso-bidi-font-style:normal'><span
1456  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
1457    style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1458    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1459    normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1460    normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1461    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
1462  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
1463     m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1464    "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1465    mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><i
1466    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
1467    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
1468  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
1469style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1470"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
1471mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
1472 id="_x0000_i1025" type="#_x0000_t75" style='width:2in;height:18.75pt'>
1473 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image027.png"
1474  o:title="" chromakey="white"/>
1475</v:shape><![endif]--><![if !vml]><img width=192 height=25
1476src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image028.png"
1477v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
1478
1479<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1480
1481<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
1482style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1483mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> from the
1484GSAS-II Data tree. The data window will show</p>
1485
1486<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1487 id="Picture_x0020_10" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:411pt;
1488 height:220.5pt;visibility:visible;mso-wrap-style:square'>
1489 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image014.png"
1490  o:title=""/>
1491</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=294
1492src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image014.png"
1493v:shapes="Picture_x0020_10"><![endif]></span></p>
1494
1495<p class=MsoNormal>And the plot will show the corresponding function curves </p>
1496
1497<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1498 id="Picture_x0020_26" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:560.25pt;
1499 height:450pt;visibility:visible;mso-wrap-style:square'>
1500 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image015.png"
1501  o:title=""/>
1502</v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
1503src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image015.png"
1504v:shapes="Picture_x0020_26"><![endif]></span></p>
1505
1506<p class=MsoNormal>Although a previous calibration gave values for <span
1507class=SpellE>difA</span> and Zero, we will start fresh; set them both to zero.
1508Select the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1509style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1510mso-hansi-theme-font:minor-latin'>difC</span></b></span><b style='mso-bidi-font-weight:
1511normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1512minor-latin;mso-hansi-theme-font:minor-latin'> Refine</span></b>? box and do <b
1513style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1514mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>;
1515the plot will show the result of the calibration</p>
1516
1517<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1518 id="Picture_x0020_12" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:560.25pt;
1519 height:450pt;visibility:visible;mso-wrap-style:square'>
1520 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image016.png"
1521  o:title=""/>
1522</v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
1523src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image016.png"
1524v:shapes="Picture_x0020_12"><![endif]></span></p>
1525
1526<p class=MsoNormal>It is obvious we have one very bad data point at a short
1527d-spacing. Use the mouse cursor to determine its position (<b style='mso-bidi-font-weight:
1528normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1529minor-latin;mso-hansi-theme-font:minor-latin'>7205.47</span></b>) so we can
1530find it in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1531"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1532minor-latin'>Index Peak List</span></b>. Select that data item from the tree.
1533The bad point is at the bottom of the table; uncheck the <b style='mso-bidi-font-weight:
1534normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1535minor-latin;mso-hansi-theme-font:minor-latin'>use</span></b> box for it. Go
1536back to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1537mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
1538Parameters</span></b> and repeat <b style='mso-bidi-font-weight:normal'><span
1539style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1540mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>; the plot
1541will look a lot better.</p>
1542
1543<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1544 id="Picture_x0020_13" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:560.25pt;
1545 height:450pt;visibility:visible;mso-wrap-style:square'>
1546 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image017.png"
1547  o:title=""/>
1548</v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
1549src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image017.png"
1550v:shapes="Picture_x0020_13"><![endif]></span></p>
1551
1552<p class=MsoNormal>What is shown is the discrepancy between observed and
1553calculated position divided by the position (&#916;T/T) vs d-spacing. The error
1554bars reflect the uncertainty in the fitted peak positions. The red dashed line
1555is obviously zero discrepancy and the blue dashed lines represent the width of
1556a data bin above and below zero (e.g. 2 bins from one blue line to the other)
1557to give you a sense of how significant the discrepancies are. One can improve
1558the fit by including the <span class=SpellE><b style='mso-bidi-font-weight:
1559normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1560minor-latin;mso-hansi-theme-font:minor-latin'>difA</span></b></span> parameter;
1561select it and repeat <b style='mso-bidi-font-weight:normal'><span
1562style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1563mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>. The fit is
1564much improved.</p>
1565
1566<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1567 id="Picture_x0020_35" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:525pt;
1568 height:450pt;visibility:visible;mso-wrap-style:square'>
1569 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image018.png"
1570  o:title=""/>
1571</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1572src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image018.png"
1573v:shapes="Picture_x0020_35"><![endif]></span></p>
1574
1575<p class=MsoNormal>One might get some improvement by refining Zero. I got the f<span
1576style='mso-no-proof:yes'>ollowing new 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_36" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:411pt;
1580 height:203.25pt;visibility:visible;mso-wrap-style:square'>
1581 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image019.png"
1582  o:title=""/>
1583</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=271
1584src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image019.png"
1585v:shapes="Picture_x0020_36"><![endif]></span></p>
1586
1587<p class=MsoNormal>The fitted values are clearly within one half TOF bin of
1588zero.</p>
1589
1590<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1591 id="Picture_x0020_33" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
1592 height:450pt;visibility:visible;mso-wrap-style:square'>
1593 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image020.png"
1594  o:title=""/>
1595</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1596src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image020.png"
1597v:shapes="Picture_x0020_33"><![endif]></span></p>
1598
1599<p class=MsoNormal>As these values have now been established, uncheck all their
1600refinement boxes. These new instrument parameters can be saved for later use;
1601select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1602mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Save
1603profile…</span></b> from the menu. A file name is requested (no extension);
1604this file can be used in place of the old GSAS instrument parameter file when
1605reading new data for this instrument. This ends the first part of this tutorial
1606exercise; you may save the project if you wish, select <b style='mso-bidi-font-weight:
1607normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1608minor-latin;mso-hansi-theme-font:minor-latin'>File/Save project</span></b> from
1609the GSAS-II data tree window. Notice that we did not establish values for the
1610instrument profile coefficients (alpha, beta &amp; sig terms). These will be
1611established in the second part of the tutorial.</p>
1612
1613<h1>Part II. Determine the instrument profile coefficients</h1>
1614
1615<p class=MsoNormal>To best establish the profile coefficients one must have the
1616best model for the fitting. In this case we will change the background function
1617to something more flexible than the 6 term <span class=SpellE>chebyschev</span>
1618function used above and add all visible peaks beyond those found by the
1619automatic procedure used above.</p>
1620
1621<h2>Step 1. Change background</h2>
1622
1623<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1624style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1625mso-hansi-theme-font:minor-latin'>Background</span></b> tree item; you should
1626see</p>
1627
1628<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1629 id="Picture_x0020_18" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:402pt;
1630 height:160.5pt;visibility:visible;mso-wrap-style:square'>
1631 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image021.png"
1632  o:title=""/>
1633</v:shape><![endif]--><![if !vml]><img border=0 width=536 height=214
1634src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image021.png"
1635v:shapes="Picture_x0020_18"><![endif]></span></p>
1636
1637<p class=MsoNormal>From 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'>Background function</span></b> pulldown,
1640select <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'>log
1642interpolate</span></b> and set the <b style='mso-bidi-font-weight:normal'><span
1643style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1644mso-hansi-theme-font:minor-latin'>No. <span class=SpellE>coeff</span>.</span></b>
1645to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1646mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>10</span></b>.
1647This will select 10 fixed position points across the pattern between the limits
1648located in constant log(TOF) steps; this puts more points at the short TOF end
1649of the pattern where the background is changing most rapidly. Return to <b
1650style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1651mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>
1652and do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1653mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak
1654Fitting/<span class=SpellE>Peakfit</span></span></b>; this should give a better
1655fit to the background.</p>
1656
1657<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1658 id="Picture_x0020_19" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
1659 height:450pt;visibility:visible;mso-wrap-style:square'>
1660 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image022.png"
1661  o:title=""/>
1662</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1663src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image022.png"
1664v:shapes="Picture_x0020_19"><![endif]></span></p>
1665
1666<h2>Step 2. Add more peaks to be fitted</h2>
1667
1668<p class=MsoNormal>Now zoom in on the right hand end of the pattern and select
1669every unmarked peak you can see. Be sure the zoom button is off and you can use
1670the &lt; &gt; buttons to shift the pattern left or right. It is essential to
1671include as many peaks as possible because including them forces the background
1672to its “true” level and thus giving each peak its true shape. The high Q end of
1673my pattern looked like</p>
1674
1675<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1676 id="Picture_x0020_20" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
1677 height:450pt;visibility:visible;mso-wrap-style:square'>
1678 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image023.png"
1679  o:title=""/>
1680</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1681src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image023.png"
1682v:shapes="Picture_x0020_20"><![endif]></span></p>
1683
1684<p class=MsoNormal>When I was done; I had 128 peaks. Do <b style='mso-bidi-font-weight:
1685normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1686minor-latin;mso-hansi-theme-font:minor-latin'>Peak fitting/<span class=SpellE>Peakfit</span></span></b>;
1687all peaks should fit in a few seconds and the background line should drop a
1688bit.</p>
1689
1690<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1691 id="Picture_x0020_21" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;
1692 height:450pt;visibility:visible;mso-wrap-style:square'>
1693 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image024.png"
1694  o:title=""/>
1695</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1696src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image024.png"
1697v:shapes="Picture_x0020_21"><![endif]></span></p>
1698
1699<p class=MsoNormal>I’ve dragged the difference curve up so you can see it.
1700Notice that it is mostly from position errors; so set the refine boxes for
1701position (<span class=SpellE>i.e</span> pick a box, pick the <b
1702style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1703mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
1704column heading &amp; press <b style='mso-bidi-font-weight:normal'><span
1705style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1706mso-hansi-theme-font:minor-latin'>y</span></b>). Repeat <b style='mso-bidi-font-weight:
1707normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1708minor-latin;mso-hansi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>Peakfit</span></span></b>;
1709the fit will improve. On the console listing before the peak listing the
1710residuals are shown; <span class=SpellE>Rwp</span> ~10.0%</p>
1711
1712<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1713 id="Picture_x0020_22" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
1714 height:450pt;visibility:visible;mso-wrap-style:square'>
1715 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image025.png"
1716  o:title=""/>
1717</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1718src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image025.png"
1719v:shapes="Picture_x0020_22"><![endif]></span></p>
1720
1721<p class=MsoNormal>You might want to save the project at this point; do <b
1722style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1723mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>File/Save
1724project</span></b> from the main GSAS-II data tree window.</p>
1725
1726<h2>Step 3. Refine profile coefficients</h2>
1727
1728<p class=MsoNormal>In this step you will be selecting some profile coefficients
1729(alpha to sig-q) for refinement, doing peak fits and hopefully improving the
1730fit to the profile. Occasionally the refinement will diverge or fail; use the <b
1731style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1732mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak
1733fitting/Undo</span></b> command immediately to recover. The Background,
1734Instrument Parameters and Peak List values will all be restored. Select <b
1735style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1736mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
1737Parameters</span></b> from the GSAS-II data tree; the data window will show</p>
1738
1739<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1740 id="Picture_x0020_37" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:411pt;
1741 height:203.25pt;visibility:visible;mso-wrap-style:square'>
1742 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image026.png"
1743  o:title=""/>
1744</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=271
1745src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image026.png"
1746v:shapes="Picture_x0020_37"><![endif]></span></p>
1747
1748<p class=MsoNormal>You should realize that alpha largely affects the sharpness
1749of the leading TOF edge of each peak; larger values mean sharper front edges.
1750Beta terms affect the trailing TOF edge in the same way. Sig terms affect the
1751Gaussian shape component of the peak profiles; larger values result in broader
1752peaks. The coefficients describe the alpha, beta and sig values as follows:</p>
1753
1754<p class=MsoNormal><!--[if gte msEquation 12]><m:oMath><i style='mso-bidi-font-style:
1755 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
1756    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1757   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1758   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSub><m:sSubPr><span
1759     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1760     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1761     normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1762     normal'><span style='font-family:"Cambria Math",serif'><m:r>&#945;</m:r></span></i></m:e><m:sub><i
1763     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
1764   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
1765style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1766"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1767top:6.0pt;mso-text-raise:-6.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1768EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1769 type="#_x0000_t75" style='width:48pt;height:19.5pt'>
1770 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image029.png"
1771  o:title="" chromakey="white"/>
1772</v:shape><![endif]--><![if !vml]><img width=64 height=26
1773src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image030.png"
1774v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
1775style='mso-spacerun:yes'>     </span><!--[if gte msEquation 12]><m:oMath><i
1776 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
1777   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1778   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1779   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1780   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1781   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
1782 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
1783    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1784   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1785   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSub><m:sSubPr><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:sSubPr><m:e><i style='mso-bidi-font-style:
1789     normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1790     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
1791     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1792     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1793     normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1794     normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1795     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
1796 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
1797    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1798   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1799   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSub><m:sSubPr><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:sSubPr><m:e><i style='mso-bidi-font-style:
1803     normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1804     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
1805     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1806     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1807     normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1808     normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1809     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
1810style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1811"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1812top:7.0pt;mso-text-raise:-7.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1813EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1814 type="#_x0000_t75" style='width:123pt;height:24pt'>
1815 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image031.png"
1816  o:title="" chromakey="white"/>
1817</v:shape><![endif]--><![if !vml]><img width=164 height=32
1818src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image032.png"
1819v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
1820style='mso-spacerun:yes'> </span><!--[if gte msEquation 12]><m:oMath><m:sSup><m:sSupPr><span
1821   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1822   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1823   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1824   normal'><span style='font-family:"Cambria Math",serif'><m:r><span
1825    style='mso-spacerun:yes'>   </span><span style='mso-spacerun:yes'> </span><span
1826    style='mso-spacerun:yes'>  </span></m:r><m:r>&#963;</m:r></span></i></m:e><m:sup><i
1827   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
1828 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>=</m:r></span></i><m:sSubSup><m:sSubSupPr><span
1829   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1830   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1831   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1832   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1833   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
1834   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
1835 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>+</m:r></span></i><m:sSubSup><m:sSubSupPr><span
1836   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1837   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1838   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1839   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1840   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
1841   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
1842   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1843   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1844   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1845   normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1846   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
1847 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>+</m:r></span></i><m:sSubSup><m:sSubSupPr><span
1848   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1849   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1850   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1851   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1852   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
1853   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
1854   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1855   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1856   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1857   normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1858   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
1859 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
1860    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1861   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1862   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSubSup><m:sSubSupPr><span
1863     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1864     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1865     normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i
1866     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
1867     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
1868     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
1869     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1870     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1871     normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1872     normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1873     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
1874style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1875"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1876top:7.0pt;mso-text-raise:-7.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1877EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1878 type="#_x0000_t75" style='width:183pt;height:25.5pt'>
1879 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image033.png"
1880  o:title="" chromakey="white"/>
1881</v:shape><![endif]--><![if !vml]><img width=244 height=34
1882src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image034.png"
1883v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
1884
1885<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1886
1887<p class=MsoNormal>The refinable coefficients are: alpha (&#945;<sub>0</sub>),
1888beta-0 (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
1889   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1890   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1891   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1892   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1893   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
1894style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1895"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1896top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1897EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1898 type="#_x0000_t75" style='width:12pt;height:14.25pt'>
1899 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image035.png"
1900  o:title="" chromakey="white"/>
1901</v:shape><![endif]--><![if !vml]><img width=16 height=19
1902src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image036.png"
1903v:shapes="_x0000_i1025"><![endif]></span><![endif]>), beta-1 (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
1904   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1905   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1906   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1907   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1908   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
1909style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1910"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1911top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1912EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1913 type="#_x0000_t75" style='width:12pt;height:14.25pt'>
1914 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image037.png"
1915  o:title="" chromakey="white"/>
1916</v:shape><![endif]--><![if !vml]><img width=16 height=19
1917src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image038.png"
1918v:shapes="_x0000_i1025"><![endif]></span><![endif]>), beta-q (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
1919   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1920   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1921   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1922   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1923   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
1924style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1925"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1926top:4.5pt;mso-text-raise:-4.5pt;mso-ansi-language:EN-US;mso-fareast-language:
1927EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1928 type="#_x0000_t75" style='width:12pt;height:15.75pt'>
1929 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image039.png"
1930  o:title="" chromakey="white"/>
1931</v:shape><![endif]--><![if !vml]><img width=16 height=21
1932src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image040.png"
1933v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-0 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1934   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1935   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1936   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1937   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1938   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
1939   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
1940style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1941"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1942top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1943EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1944 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
1945 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image041.png"
1946  o:title="" chromakey="white"/>
1947</v:shape><![endif]--><![if !vml]><img width=18 height=19
1948src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image042.png"
1949v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-1 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1950   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1951   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1952   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1953   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1954   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
1955   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
1956style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1957"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1958top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1959EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1960 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
1961 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image043.png"
1962  o:title="" chromakey="white"/>
1963</v:shape><![endif]--><![if !vml]><img width=18 height=19
1964src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image044.png"
1965v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-2 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1966   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1967   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1968   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1969   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1970   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
1971   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
1972style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1973"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1974top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1975EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1976 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
1977 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image045.png"
1978  o:title="" chromakey="white"/>
1979</v:shape><![endif]--><![if !vml]><img width=18 height=19
1980src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image046.png"
1981v:shapes="_x0000_i1025"><![endif]></span><![endif]>) and sig-q (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1982   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1983   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1984   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1985   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1986   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
1987   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
1988style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1989"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1990top:4.5pt;mso-text-raise:-4.5pt;mso-ansi-language:EN-US;mso-fareast-language:
1991EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1992 type="#_x0000_t75" style='width:13.5pt;height:15.75pt'>
1993 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image058.png"
1994  o:title="" chromakey="white"/>
1995</v:shape><![endif]--><![if !vml]><img width=18 height=21
1996src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image059.png"
1997v:shapes="_x0000_i1025"><![endif]></span><![endif]>). Some of the values given
1998above are probably not appropriate; looking at the difference curve it appears
1999that the peak width is most in error. Refine <b style='mso-bidi-font-weight:
2000normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2001minor-latin;mso-hansi-theme-font:minor-latin'>sig-1</span></b> and <b
2002style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2003mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>sig-2</span></b>.
2004Remember to go back to <b style='mso-bidi-font-weight:normal'><span
2005style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2006mso-hansi-theme-font:minor-latin'>Peak List</span></b> to do the fitting. My <span
2007class=SpellE>Rwp</span> improved to 7.32% and the new coefficients looked like</p>
2008
2009<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2010 id="Picture_x0020_38" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:411pt;
2011 height:220.5pt;visibility:visible;mso-wrap-style:square'>
2012 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image047.png"
2013  o:title=""/>
2014</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=294
2015src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image047.png"
2016v:shapes="Picture_x0020_38"><![endif]></span></p>
2017
2018<p class=MsoNormal>After adding <b style='mso-bidi-font-weight:normal'><span
2019style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2020mso-hansi-theme-font:minor-latin'>sig-0</span></b> and <b style='mso-bidi-font-weight:
2021normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2022minor-latin;mso-hansi-theme-font:minor-latin'>sig-q</span></b> to the
2023refinement, my residual improved slightly to <span class=SpellE>Rwp</span>=6.9%.
2024A zoom view of some peaks around TOF~20000µs</p>
2025
2026<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2027 id="Picture_x0020_25" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
2028 height:450pt;visibility:visible;mso-wrap-style:square'>
2029 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image048.png"
2030  o:title=""/>
2031</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2032src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image048.png"
2033v:shapes="Picture_x0020_25"><![endif]></span></p>
2034
2035<p class=MsoNormal>Suggests that the beta terms are too large, i.e. the
2036trailing edges are calculating too sharp compared to the data. In two steps
2037first add <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2038mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>beta-0</span></b>
2039to the refinement and then second add <b style='mso-bidi-font-weight:normal'><span
2040style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2041mso-hansi-theme-font:minor-latin'>beta-1</span></b>. The two refinements
2042improve the fit (<span class=SpellE>Rwp</span>=6.23% after the 1<sup>st</sup>
2043step and <span class=SpellE>Rwp</span>=5.50% after the 2<sup>nd</sup>). The
2044resulting coefficients are</p>
2045
2046<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2047 id="Picture_x0020_39" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:411pt;
2048 height:220.5pt;visibility:visible;mso-wrap-style:square'>
2049 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image049.png"
2050  o:title=""/>
2051</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=294
2052src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image049.png"
2053v:shapes="Picture_x0020_39"><![endif]></span></p>
2054
2055<p class=MsoNormal>And the fit in the above region is now much better.</p>
2056
2057<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2058 id="Picture_x0020_27" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
2059 height:450pt;visibility:visible;mso-wrap-style:square'>
2060 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image050.png"
2061  o:title=""/>
2062</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2063src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image050.png"
2064v:shapes="Picture_x0020_27"><![endif]></span></p>
2065
2066<p class=MsoNormal>The principal errors now seem to be on the front edge of the
2067peaks. After adding <b style='mso-bidi-font-weight:normal'><span
2068style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2069mso-hansi-theme-font:minor-latin'>alpha</span></b> to the refinement, I got <span
2070class=SpellE>Rwp</span>=4.35% and the difference curve is almost flat.</p>
2071
2072<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2073 id="Picture_x0020_28" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
2074 height:450pt;visibility:visible;mso-wrap-style:square'>
2075 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image051.png"
2076  o:title=""/>
2077</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2078src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image051.png"
2079v:shapes="Picture_x0020_28"><![endif]></span></p>
2080
2081<p class=MsoNormal>The coefficients are</p>
2082
2083<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2084 id="Picture_x0020_40" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:411pt;
2085 height:220.5pt;visibility:visible;mso-wrap-style:square'>
2086 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image052.png"
2087  o:title=""/>
2088</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=294
2089src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image052.png"
2090v:shapes="Picture_x0020_40"><![endif]></span></p>
2091
2092<p class=MsoNormal>As this represents a very good fit to the profile, it would
2093be useful to save the project (do <b style='mso-bidi-font-weight:normal'><span
2094style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2095mso-hansi-theme-font:minor-latin'>File/Save project</span></b> from the main
2096GSAS-II data tree menu) and make a new instrument file (do <b style='mso-bidi-font-weight:
2097normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2098minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Save profile</span></b>
2099from the Instrument Parameters menu; you can overwrite the existing one). I did
2100try to refine beta-q; that gave a failed refinement. However, the material used
2101for the calibration (SRM 660b La10B6) does have some sample broadening. As this
2102almost always shows up as a Lorentzian contribution to the peak profiles one
2103can accommodate it by refining <b style='mso-bidi-font-weight:normal'><span
2104style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2105mso-hansi-theme-font:minor-latin'>X</span></b> and <b style='mso-bidi-font-weight:
2106normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2107minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>. After refining them
2108I get a substantial improvement <span class=SpellE>Rwp</span>=3.24% and there
2109are considerable changes in the other coefficients because they no longer have
2110to compensate for the missing Lorentzian component. Their values then represent
2111the instrument contribution to the profile.</p>
2112
2113<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2114 id="Picture_x0020_41" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:411pt;
2115 height:220.5pt;visibility:visible;mso-wrap-style:square'>
2116 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image053.png"
2117  o:title=""/>
2118</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=294
2119src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image053.png"
2120v:shapes="Picture_x0020_41"><![endif]></span></p>
2121
2122<p class=MsoNormal>The profile fit is almost perfect</p>
2123
2124<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2125 id="Picture_x0020_31" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
2126 height:450pt;visibility:visible;mso-wrap-style:square'>
2127 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image054.png"
2128  o:title=""/>
2129</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2130src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image054.png"
2131v:shapes="Picture_x0020_31"><![endif]></span></p>
2132
2133<p class=MsoNormal>I’ve switched back to a q plot and positioned the difference
2134curve to be about zero.</p>
2135
2136<h2>Step 4. Check diffractometer constants </h2>
2137
2138<p class=MsoNormal>Since these calibration fits for profile coefficients varied
2139the peak positions, a final check on the diffractometer constants is needed. To
2140do this, the new peak positions need to be loaded into the <b style='mso-bidi-font-weight:
2141normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2142minor-latin;mso-hansi-theme-font:minor-latin'>Index Peak List</span></b> (do <b
2143style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2144mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Load/Reload</span></b>
2145in that menu). Notice that the Index peaks are no longer indexed. In <b
2146style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2147mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Unit Cells
2148List</span></b>, press the <b style='mso-bidi-font-weight:normal'><span
2149style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2150mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b>
2151button; this will index the lines. The go to <b style='mso-bidi-font-weight:
2152normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2153minor-latin;mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b>
2154and uncheck all the profile coefficient <b style='mso-bidi-font-weight:normal'><span
2155style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2156mso-hansi-theme-font:minor-latin'>Refine?</span></b> boxes; then check those
2157you varied at the beginning of the tutorial (<span class=SpellE><b
2158style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2159mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>difC</span></b></span>,
2160<span class=SpellE><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'>difA</span></b></span> &amp; <b
2163style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2164mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Zero</span></b>).
2165Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2166mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>.
2167The agreement shows some deviations at very short d-spacing that weren’t
2168evident in the initial calibration.</p>
2169
2170<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2171 id="Picture_x0020_42" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt;
2172 height:450pt;visibility:visible;mso-wrap-style:square'>
2173 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image055.png"
2174  o:title=""/>
2175</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2176src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image055.png"
2177v:shapes="Picture_x0020_42"><![endif]></span></p>
2178
2179<p class=MsoNormal>You will need to add the <span class=SpellE><b
2180style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2181mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>difB</span></b></span>
2182parameter to the fit. Check the box and repeat <b style='mso-bidi-font-weight:
2183normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2184minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>.
2185The fit now is better apart from a few stragglers at low d-<span class=SpellE>spacings</span></p>
2186
2187<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2188 id="Picture_x0020_43" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
2189 height:450pt;visibility:visible;mso-wrap-style:square'>
2190 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image056.png"
2191  o:title=""/>
2192</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2193src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image056.png"
2194v:shapes="Picture_x0020_43"><![endif]></span></p>
2195
2196<p class=MsoNormal>These are very weak peaks whose position was poorly
2197determined. Almost all the rest are within a 1TOF bin width around zero. Save
2198the project <b style='mso-bidi-font-weight:normal'><span style='font-family:
2199"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2200minor-latin'>(File/Save project</span></b> in the main GSAS-II data tree menu).</p>
2201
2202<h2>Step 5. Make instrument parameter file</h2>
2203
2204<p class=MsoNormal>We now have a fully calibrated instrument with
2205diffractometer coefficients and profile coefficients. Uncheck all refinement
2206boxes and set <b style='mso-bidi-font-weight:normal'><span style='font-family:
2207"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2208minor-latin'>X</span></b> and <b style='mso-bidi-font-weight:normal'><span
2209style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2210mso-hansi-theme-font:minor-latin'>Y</span></b> back to zero. You should have</p>
2211
2212<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2213 id="Picture_x0020_45" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:411pt;
2214 height:203.25pt;visibility:visible;mso-wrap-style:square'>
2215 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image057.png"
2216  o:title=""/>
2217</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=271
2218src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image057.png"
2219v:shapes="Picture_x0020_45"><![endif]></span></p>
2220
2221<p class=MsoNormal>This removes from the instrument parameters any sample
2222broadening effects and thus the remaining parameters are only dependent on the
2223instrument. To make an instrument parameter file do <b style='mso-bidi-font-weight:
2224normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2225minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Save profile</span></b>;
2226choose a suitable name expressing the particular instrument configuration used
2227in collecting the calibration data. I named it <b style='mso-bidi-font-weight:
2228normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2229minor-latin;mso-hansi-theme-font:minor-latin'>POWGEN_1066.instprm</span></b>
2230(with the default extension) to reflect the wavelength band used to collect it
2231on POWGEN. This completes this tutorial.</p>
2232
2233<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2234
2235</div>
2236
2237</body>
2238
2239</html>
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