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

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415  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
416  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
417  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
418  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
419  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
420  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
421  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
422  <w:LsdException Locked="false" Priority="34" QFormat="true"
423   Name="List Paragraph"/>
424  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
425  <w:LsdException Locked="false" Priority="30" QFormat="true"
426   Name="Intense Quote"/>
427  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
428  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
429  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
430  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
431  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
432  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
433  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
434  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
435  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
436  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
437  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
438  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
439  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
440  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
441  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
442  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
443  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
444  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
445  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
446  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
447  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
448  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
449  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
450  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
451  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
452  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
453  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
454  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
455  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
456  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
457  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
458  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
459  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
460  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
461  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
462  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
463  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
464  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
465  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
466  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
467  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
468  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
469  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
470  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
471  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
472  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
473  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
474  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
475  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
476  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
477  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
478  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
479  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
480  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
481  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
482  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
483  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
484  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
485  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
486  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
487  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
488  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
489  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
490  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
491  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
492  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
493  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
494  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
495  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
496  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
497  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
498  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
499  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
500  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
501  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
502  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
503  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
504  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
505  <w:LsdException Locked="false" Priority="19" QFormat="true"
506   Name="Subtle Emphasis"/>
507  <w:LsdException Locked="false" Priority="21" QFormat="true"
508   Name="Intense Emphasis"/>
509  <w:LsdException Locked="false" Priority="31" QFormat="true"
510   Name="Subtle Reference"/>
511  <w:LsdException Locked="false" Priority="32" QFormat="true"
512   Name="Intense Reference"/>
513  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
514  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
515   UnhideWhenUsed="true" Name="Bibliography"/>
516  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
517   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
518  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
519  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
520  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
521  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
522  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
523  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
524  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
525  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
526  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
527  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
528  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
529  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
530  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
531  <w:LsdException Locked="false" Priority="46"
532   Name="Grid Table 1 Light Accent 1"/>
533  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
534  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
535  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
536  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
537  <w:LsdException Locked="false" Priority="51"
538   Name="Grid Table 6 Colorful Accent 1"/>
539  <w:LsdException Locked="false" Priority="52"
540   Name="Grid Table 7 Colorful Accent 1"/>
541  <w:LsdException Locked="false" Priority="46"
542   Name="Grid Table 1 Light Accent 2"/>
543  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
544  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
545  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
546  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
547  <w:LsdException Locked="false" Priority="51"
548   Name="Grid Table 6 Colorful Accent 2"/>
549  <w:LsdException Locked="false" Priority="52"
550   Name="Grid Table 7 Colorful Accent 2"/>
551  <w:LsdException Locked="false" Priority="46"
552   Name="Grid Table 1 Light Accent 3"/>
553  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
554  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
555  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
556  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
557  <w:LsdException Locked="false" Priority="51"
558   Name="Grid Table 6 Colorful Accent 3"/>
559  <w:LsdException Locked="false" Priority="52"
560   Name="Grid Table 7 Colorful Accent 3"/>
561  <w:LsdException Locked="false" Priority="46"
562   Name="Grid Table 1 Light Accent 4"/>
563  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
564  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
565  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
566  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
567  <w:LsdException Locked="false" Priority="51"
568   Name="Grid Table 6 Colorful Accent 4"/>
569  <w:LsdException Locked="false" Priority="52"
570   Name="Grid Table 7 Colorful Accent 4"/>
571  <w:LsdException Locked="false" Priority="46"
572   Name="Grid Table 1 Light Accent 5"/>
573  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
574  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
575  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
576  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
577  <w:LsdException Locked="false" Priority="51"
578   Name="Grid Table 6 Colorful Accent 5"/>
579  <w:LsdException Locked="false" Priority="52"
580   Name="Grid Table 7 Colorful Accent 5"/>
581  <w:LsdException Locked="false" Priority="46"
582   Name="Grid Table 1 Light Accent 6"/>
583  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
584  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
585  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
586  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
587  <w:LsdException Locked="false" Priority="51"
588   Name="Grid Table 6 Colorful Accent 6"/>
589  <w:LsdException Locked="false" Priority="52"
590   Name="Grid Table 7 Colorful Accent 6"/>
591  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
592  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
593  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
594  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
595  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
596  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
597  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
598  <w:LsdException Locked="false" Priority="46"
599   Name="List Table 1 Light Accent 1"/>
600  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
601  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
602  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
603  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
604  <w:LsdException Locked="false" Priority="51"
605   Name="List Table 6 Colorful Accent 1"/>
606  <w:LsdException Locked="false" Priority="52"
607   Name="List Table 7 Colorful Accent 1"/>
608  <w:LsdException Locked="false" Priority="46"
609   Name="List Table 1 Light Accent 2"/>
610  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
611  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
612  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
613  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
614  <w:LsdException Locked="false" Priority="51"
615   Name="List Table 6 Colorful Accent 2"/>
616  <w:LsdException Locked="false" Priority="52"
617   Name="List Table 7 Colorful Accent 2"/>
618  <w:LsdException Locked="false" Priority="46"
619   Name="List Table 1 Light Accent 3"/>
620  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
621  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
622  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
623  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
624  <w:LsdException Locked="false" Priority="51"
625   Name="List Table 6 Colorful Accent 3"/>
626  <w:LsdException Locked="false" Priority="52"
627   Name="List Table 7 Colorful Accent 3"/>
628  <w:LsdException Locked="false" Priority="46"
629   Name="List Table 1 Light Accent 4"/>
630  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
631  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
632  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
633  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
634  <w:LsdException Locked="false" Priority="51"
635   Name="List Table 6 Colorful Accent 4"/>
636  <w:LsdException Locked="false" Priority="52"
637   Name="List Table 7 Colorful Accent 4"/>
638  <w:LsdException Locked="false" Priority="46"
639   Name="List Table 1 Light Accent 5"/>
640  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
641  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
642  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
643  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
644  <w:LsdException Locked="false" Priority="51"
645   Name="List Table 6 Colorful Accent 5"/>
646  <w:LsdException Locked="false" Priority="52"
647   Name="List Table 7 Colorful Accent 5"/>
648  <w:LsdException Locked="false" Priority="46"
649   Name="List Table 1 Light Accent 6"/>
650  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
651  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
652  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
653  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
654  <w:LsdException Locked="false" Priority="51"
655   Name="List Table 6 Colorful Accent 6"/>
656  <w:LsdException Locked="false" Priority="52"
657   Name="List Table 7 Colorful Accent 6"/>
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1149<div class=WordSection1>
1150
1151<p class=MsoNormal><span class=Heading1Char><span style='font-size:24.0pt'>Calibration
1152of a TOF powder diffractometer</span></span><b><span style='font-size:14.0pt;
1153color:#365F91;mso-themecolor:accent1;mso-themeshade:191'><o:p></o:p></span></b></p>
1154
1155<P><BL>
1156  <LI><B>A video version of this tutorial is available at
1157<A href="https://anl.box.com/v/CalibrationofaTOFpowderdiffrac" target="_blank">
1158https://anl.box.com/v/CalibrationofaTOFpowderdiffrac</A></B>
1159 <LI>Exercise files are found <A href="./data/" target="_blank">here</a>
1160</BL></P><P></P>
1161
1162<p class=MsoNormal>In this tutorial, data collected on the SNS instrument
1163POWGEN, are used. The calibration process will use the fitted positions of all
1164visible peaks in a pattern of NIST SRM 660b La<sup>11</sup>B<sub>6</sub> (a=4.15689Å)
1165obtained in a multiple single peak fit. The positions will be compared to those
1166expected from the known lattice parameters to establish the diffractometer
1167constants (<span class=SpellE>difC</span>, <span class=SpellE>difA</span>, <span
1168class=SpellE>difB</span> and Zero) used for calculating TOF peak positions from
1169d-<span class=SpellE>spacings</span>. For the second part of this tutorial, the
1170suite of peaks will be extended to include every visible peak in the pattern
1171and the peak fitting will include the various profile coefficients thus fully
1172describing the instrument contribution to the peak profiles. Note that menu
1173entries and user input are shown in bold face below as <b style='mso-bidi-font-weight:
1174normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1175minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Help/About
1176GSAS-II</span></b>, which lists first the name of the menu (here <b
1177style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1178mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1179minor-latin'>Help</span></b>) and second the name of the entry in the menu
1180(here <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1181mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1182minor-latin'>About GSAS-II</span></b>).</p>
1183
1184<p class=MsoNormal>If you have not done so already, <u><span style='color:#0070C0'><a
1185href="Starting%20GSAS.htm"><span style='color:windowtext;text-decoration:none;
1186text-underline:none'>start GSAS-II</span></a></span></u>.</p>
1187
1188<h2>Part I. Determine the diffractometer constants</h2>
1189
1190<h3>Step 1: Read in the data file</h3>
1191
1192<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Use the <b
1193style='mso-bidi-font-weight:normal'>Import/Powder data/from GSAS powder data
1194file</b> menu item to read the data file into the current GSAS-II project. </p>
1195
1196<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
1197
1198<p class=MsoNormal>A file selection dialog will be shown; its appearance will
1199depend on your OS. Change the search directory to <b style='mso-bidi-font-weight:
1200normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1201minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>TOF
1202Calibration/data</span></b> and then select the file <b style='mso-bidi-font-weight:
1203normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1204minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PG3_17541.gsa</span></b>
1205and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1206mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1207minor-latin'>Open</span></b>.<span style='mso-no-proof:yes'> A window will
1208appear “</span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1209"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1210minor-latin;mso-no-proof:yes'>Is this the file you want?</span></b><span
1211style='mso-no-proof:yes'>”. Press </span><b style='mso-bidi-font-weight:normal'><span
1212style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1213mso-hansi-theme-font:minor-latin;mso-no-proof:yes'>Yes</span></b><span
1214style='mso-no-proof:yes'>. The file selection dialog will reappear; select the </span><b
1215style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1216mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-no-proof:
1217yes'>PGHR_60-2015A.prm</span></b><span style='mso-no-proof:yes'> file. It
1218contains the POWGEN instrument parameters provided along with the data; this
1219file is in the old GSAS iparm file format and does not include all the
1220instrument parameters used by GSAS-II. This is what we will be improving in
1221this tutorial.<o:p></o:p></span></p>
1222
1223<p class=MsoNormal><span style='mso-no-proof:yes'><o:p>&nbsp;</o:p></span></p>
1224
1225<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1226 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1227 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1228 <v:stroke joinstyle="miter"/>
1229 <v:formulas>
1230  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1231  <v:f eqn="sum @0 1 0"/>
1232  <v:f eqn="sum 0 0 @1"/>
1233  <v:f eqn="prod @2 1 2"/>
1234  <v:f eqn="prod @3 21600 pixelWidth"/>
1235  <v:f eqn="prod @3 21600 pixelHeight"/>
1236  <v:f eqn="sum @0 0 1"/>
1237  <v:f eqn="prod @6 1 2"/>
1238  <v:f eqn="prod @7 21600 pixelWidth"/>
1239  <v:f eqn="sum @8 21600 0"/>
1240  <v:f eqn="prod @7 21600 pixelHeight"/>
1241  <v:f eqn="sum @10 21600 0"/>
1242 </v:formulas>
1243 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1244 <o:lock v:ext="edit" aspectratio="t"/>
1245</v:shapetype><v:shape id="Picture_x0020_34" o:spid="_x0000_i1055" type="#_x0000_t75"
1246 style='width:370.5pt;height:211.5pt;visibility:visible;mso-wrap-style:square'>
1247 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image012.png"
1248  o:title=""/>
1249</v:shape><![endif]--><![if !vml]><img border=0 width=494 height=282
1250src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image012.png"
1251v:shapes="Picture_x0020_34"><![endif]></span></p>
1252
1253<p class=MsoNormal>At this point the data tree window will have several entries
1254and the powder pattern will appear. Next, select the <b style='mso-bidi-font-weight:
1255normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1256minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b> item in the
1257GSASII Data tree under <b style='mso-bidi-font-weight:normal'><span
1258style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1259mso-hansi-theme-font:minor-latin'>PWDR PG3_17541.gsa Bank 1</span></b> and set the
1260lower limit to be at the end of the pattern (easily done by dragging the green
1261dashed line to below the end of the pattern; it will snap back to the 1<sup>st</sup>
1262point).</p>
1263
1264<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1265 id="Picture_x0020_37" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:468pt;
1266 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1267 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image013.png"
1268  o:title=""/>
1269</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1270src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image027.png"
1271v:shapes="Picture_x0020_37"><![endif]></span><span
1272style='mso-spacerun:yes'> </span><b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
1273
1274<h3><span style='mso-spacerun:yes'> </span>Step 2: Select peaks</h3>
1275
1276<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
1277style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1278mso-hansi-theme-font:minor-latin'>PWDR PG3_17541.gsa Bank 1 </span></b>GSASII
1279Data tree item find the <b style='mso-bidi-font-weight:normal'><span
1280style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1281mso-hansi-theme-font:minor-latin'>Peak List</span></b> entry; it will be empty.
1282Select the menu item <b style='mso-bidi-font-weight:normal'><span
1283style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1284mso-hansi-theme-font:minor-latin'>Peak Fitting/Auto search</span></b> to
1285populate the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1286"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1287minor-latin'>Peak List</span></b>. This will select almost every peak in the
1288pattern (I got 66 peaks).</p>
1289
1290<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1291 id="Picture_x0020_38" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:468pt;
1292 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1293 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image028.png"
1294  o:title=""/>
1295</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1296src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image029.png"
1297v:shapes="Picture_x0020_38"><![endif]></span></p>
1298
1299<p class=MsoNormal>However, it can fail by selecting a peak multiple times if
1300the data is too noisy. You should check through the list and eliminate any
1301close duplicates (in this instance there didn’t appear to be any). A peak can
1302be eliminated by placing the cursor on the vertical blue line and pressing the
1303right mouse button; the line should vanish and the entry in the table deleted.
1304Notice that the position for the highest 2 TOF peaks are misplaced. You can
1305shift them by placing the cursor on the blue line and with the left mouse
1306button down, drag each line to match its peak top (zooming in before can help).
1307If you want you can add more of the unpicked lines to the list (I didn’t). To
1308do this (zooming in helps) place the cursor on a data point at the top of a
1309peak and press the left mouse button. It is easiest to proceed from right to
1310left so the tool tip stays out of the way as you work. For any of these
1311operations the zoom buttons at the bottom left of the plot window must be
1312turned off.</p>
1313
1314<h3>Step 3: Fit peaks</h3>
1315
1316<p class=MsoNormal>To do the initial fit to the peaks, select the <b
1317style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1318mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak
1319Fitting/<span class=SpellE>Peakfit</span></span></b> menu item in the data
1320window. GSAS-II will ask for a project name before continuing, enter a name (I
1321chose <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'>calibrate</span></b>).
1323The project file (<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1324style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1325mso-hansi-theme-font:minor-latin'>calibrate.gpx</span></b></span>) will be
1326written into your local directory selected in the File Dialog; then the
1327refinement will proceed. The resulting plot will look like (I keyed ‘<b
1328style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1329mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>s</span></b>’
1330and ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1331mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>q</span></b>’
1332on the plot to get a <span class=SpellE>sqrt</span>(I) vs q plot which spread
1333out the peaks a bit better than a I vs TOF plot).</p>
1334
1335<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1336 id="Picture_x0020_39" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:468pt;
1337 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1338 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image030.png"
1339  o:title=""/>
1340</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1341src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image031.png"
1342v:shapes="Picture_x0020_39"><![endif]></span></p>
1343
1344<p class=MsoNormal>The fit to the background can be improved by adding more
1345terms; I set the number of <span class=SpellE>chebyschev</span> terms to <b
1346style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1347mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>6</span></b>.
1348The peak positions should also be refined; to set them go back to the <b
1349style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1350mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>
1351data window, select one of the items under the 1<sup>st</sup> <b
1352style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1353mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
1354column, select the “<b style='mso-bidi-font-weight:normal'><span
1355style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1356mso-hansi-theme-font:minor-latin'>refine</span></b>” box (the column will turn
1357blue), then press <b style='mso-bidi-font-weight:normal'><span
1358style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1359mso-hansi-theme-font:minor-latin'>y</span></b>. All the position refine boxes
1360will be checked. Then repeat the <b style='mso-bidi-font-weight:normal'><span
1361style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1362mso-hansi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>Peakfit</span></span></b>
1363menu item; a new plot will appear with a better fit.</p>
1364
1365<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1366 id="Picture_x0020_40" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:468pt;
1367 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1368 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image032.png"
1369  o:title=""/>
1370</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1371src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image033.png"
1372v:shapes="Picture_x0020_40"><![endif]></span></p>
1373
1374<h3>Step 4: Setup for calibration</h3>
1375
1376<p class=MsoNormal>Now that we have a reasonably well fit set of peak
1377positions, we next need to index them with respect to the lattice parameters of
1378the standard. Select the <b style='mso-bidi-font-weight:normal'><span
1379style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1380mso-hansi-theme-font:minor-latin'>Index Peak List</span></b> entry in the
1381GSAS-II Data tree, an empty data window will appear. Populate it by selecting <b
1382style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1383mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Load/Reload</span></b>
1384menu item. The data table will show the positions &amp; intensities along with
1385000 for <span class=SpellE>hkl</span> for each one.</p>
1386
1387<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1388 id="Picture_x0020_41" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:468pt;
1389 height:300.75pt;visibility:visible;mso-wrap-style:square'>
1390 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image034.png"
1391  o:title=""/>
1392</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
1393src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image035.png"
1394v:shapes="Picture_x0020_41"><![endif]></span></p>
1395
1396<p class=MsoNormal>Next, select the <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'>Unit Cells List</span></b> from the GSAS-II
1399Data tree. A new window will appear. Change <span class=SpellE>Bravais</span>
1400lattice to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1401"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1402minor-latin'>Pm3m</span></b>, select <b style='mso-bidi-font-weight:normal'><span
1403style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1404mso-hansi-theme-font:minor-latin'>P m 3 m</span></b> for the Space group and
1405enter the lattice parameter (<b style='mso-bidi-font-weight:normal'><span
1406style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1407mso-hansi-theme-font:minor-latin'>4.15689</span></b>) in the <b
1408style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1409mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Unit cell: a
1410=</span></b> box (Press <b style='mso-bidi-font-weight:normal'><span
1411style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1412mso-hansi-theme-font:minor-latin'>Enter</span></b> to set the value). The
1413window should look like</p>
1414
1415<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1416 id="Picture_x0020_42" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:468pt;
1417 height:135pt;visibility:visible;mso-wrap-style:square'>
1418 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image036.png"
1419  o:title=""/>
1420</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=180
1421src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image037.png"
1422v:shapes="Picture_x0020_42"><![endif]></span></p>
1423
1424<p class=MsoNormal>Press the <b style='mso-bidi-font-weight:normal'><span
1425style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1426mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b>
1427button, the plot should show a suite of red dashed vertical lines giving all
1428the allowed reflection positions which should closely match the blue peak
1429position lines.</p>
1430
1431<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1432 id="Picture_x0020_43" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:468pt;
1433 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1434 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image038.png"
1435  o:title=""/>
1436</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1437src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image039.png"
1438v:shapes="Picture_x0020_43"><![endif]></span></p>
1439
1440<p class=MsoNormal>The Index Peak List window now shows <span class=SpellE>hkl</span>
1441values for each entry</p>
1442
1443<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1444 id="Picture_x0020_44" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:468pt;
1445 height:290.25pt;visibility:visible;mso-wrap-style:square'>
1446 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image040.png"
1447  o:title=""/>
1448</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=387
1449src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image041.png"
1450v:shapes="Picture_x0020_44"><![endif]></span></p>
1451
1452<p class=MsoNormal>The calibration set up is now complete.</p>
1453
1454<h3>Step 5: Calibration of diffractometer constants</h3>
1455
1456<p class=MsoNormal>As we now have a set of reflection positions each properly
1457indexed so that the d-<span class=SpellE>spacings</span> are known, we can now
1458determine the diffractometer coefficients (C, A, B and Z) that give TOF from
1459d-spacing according to</p>
1460
1461<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1462
1463<p class=MsoNormal><!--[if gte msEquation 12]><m:oMathPara><m:oMathParaPr><m:jc
1464   m:val="left"/></m:oMathParaPr><m:oMath><i style='mso-bidi-font-style:normal'><span
1465  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
1466    style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1467    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1468    normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1469    normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1470    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
1471  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
1472     m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1473    "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1474    mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><i
1475    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
1476    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
1477  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
1478style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1479"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
1480mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
1481 id="_x0000_i1025" type="#_x0000_t75" style='width:2in;height:18.75pt'>
1482 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image042.png"
1483  o:title="" chromakey="white"/>
1484</v:shape><![endif]--><![if !vml]><img width=192 height=25
1485src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image043.png"
1486v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
1487
1488<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1489
1490<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
1491style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1492mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> from the
1493GSAS-II Data tree. The data window will show</p>
1494
1495<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1496 id="Picture_x0020_45" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:468pt;
1497 height:290.25pt;visibility:visible;mso-wrap-style:square'>
1498 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image044.png"
1499  o:title=""/>
1500</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=387
1501src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image045.png"
1502v:shapes="Picture_x0020_45"><![endif]></span></p>
1503
1504<p class=MsoNormal>And the plot will show the corresponding function curves </p>
1505
1506<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1507 id="Picture_x0020_46" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:468pt;
1508 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1509 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image046.png"
1510  o:title=""/>
1511</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1512src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image058.png"
1513v:shapes="Picture_x0020_46"><![endif]></span></p>
1514
1515<p class=MsoNormal>Although a previous calibration gave values for <span
1516class=SpellE>difA</span> and Zero, we will start fresh; set them both to zero.
1517Select the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1518style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1519mso-hansi-theme-font:minor-latin'>difC</span></b></span><b style='mso-bidi-font-weight:
1520normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1521minor-latin;mso-hansi-theme-font:minor-latin'> Refine</span></b>? box and do <b
1522style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1523mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>;
1524the plot will show the result of the calibration</p>
1525
1526<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1527 id="Picture_x0020_47" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:468pt;
1528 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1529 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image059.png"
1530  o:title=""/>
1531</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1532src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image060.png"
1533v:shapes="Picture_x0020_47"><![endif]></span></p>
1534
1535<p class=MsoNormal>If you have any very bad data points (far outside the blue
1536bands), you should remove them. <span style='mso-spacerun:yes'> </span>Use the
1537mouse cursor to determine their position so you can find it in the <b
1538style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1539mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Index Peak
1540List</span></b>. Select that data item from the tree. Uncheck the <b
1541style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1542mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>use</span></b>
1543box for it. Go back to <b style='mso-bidi-font-weight:normal'><span
1544style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1545mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> and repeat <b
1546style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1547mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>;
1548the plot will look a lot better.</p>
1549
1550<p class=MsoNormal>What is shown is the discrepancy between observed and
1551calculated position divided by the position (&#916;T/T) vs d-spacing. The error
1552bars reflect the uncertainty in the fitted peak positions. The red dashed line
1553is obviously zero discrepancy and the blue dashed lines represent the width of
1554a data bin above and below zero (e.g. 2 bins from one blue line to the other)
1555to give you a sense of how significant the discrepancies are. One can improve
1556the fit by including the <span class=SpellE><b style='mso-bidi-font-weight:
1557normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1558minor-latin;mso-hansi-theme-font:minor-latin'>difB</span></b></span><b
1559style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1560mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> </span></b>and<b
1561style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1562mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> ZERO</span></b>
1563parameters; select them and repeat <b style='mso-bidi-font-weight:normal'><span
1564style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1565mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>. The fit is
1566much improved.</p>
1567
1568<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1569 id="Picture_x0020_48" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:468pt;
1570 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1571 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image061.png"
1572  o:title=""/>
1573</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1574src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image062.png"
1575v:shapes="Picture_x0020_48"><![endif]></span></p>
1576
1577<p class=MsoNormal>One might get some improvement by refining <span
1578class=SpellE>DifA</span>. I got the f<span style='mso-no-proof:yes'>ollowing
1579new parameters<o:p></o:p></span></p>
1580
1581<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1582 id="Picture_x0020_49" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt;
1583 height:190.5pt;visibility:visible;mso-wrap-style:square'>
1584 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image063.png"
1585  o:title=""/>
1586</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=254
1587src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image064.png"
1588v:shapes="Picture_x0020_49"><![endif]></span></p>
1589
1590<p class=MsoNormal>The fitted values are clearly about one TOF bin of zero or
1591less.</p>
1592
1593<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1594 id="Picture_x0020_50" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:468pt;
1595 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1596 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image065.png"
1597  o:title=""/>
1598</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1599src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image066.png"
1600v:shapes="Picture_x0020_50"><![endif]></span></p>
1601
1602<p class=MsoNormal>As these values have now been established, uncheck all their
1603refinement boxes. This ends the first part of this tutorial exercise; you may
1604save the project if you wish, select <b style='mso-bidi-font-weight:normal'><span
1605style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1606mso-hansi-theme-font:minor-latin'>File/Save project</span></b> from the GSAS-II
1607data tree window. Notice that we did not establish values for the instrument
1608profile coefficients (alpha, beta &amp; sig terms). These will be established
1609in the second part of the tutorial.</p>
1610
1611<h2>Part II. Determine the instrument profile coefficients</h2>
1612
1613<p class=MsoNormal>To best establish the profile coefficients one must have the
1614best model for the fitting. In this case we will change the background function
1615to something more flexible than the 6 term <span class=SpellE>chebyschev</span>
1616function used above and add all visible peaks beyond those found by the
1617automatic procedure used above.</p>
1618
1619<h3>Step 1. Change background</h3>
1620
1621<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1622style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1623mso-hansi-theme-font:minor-latin'>Background</span></b> tree item; you should
1624see</p>
1625
1626<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1627 id="Picture_x0020_18" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:402pt;
1628 height:160.5pt;visibility:visible;mso-wrap-style:square'>
1629 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image021.png"
1630  o:title=""/>
1631</v:shape><![endif]--><![if !vml]><img border=0 width=536 height=214
1632src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image021.png"
1633v:shapes="Picture_x0020_18"><![endif]></span></p>
1634
1635<p class=MsoNormal>From the <b style='mso-bidi-font-weight:normal'><span
1636style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1637mso-hansi-theme-font:minor-latin'>Background function</span></b> pulldown,
1638select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1639mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>log
1640interpolate</span></b> and set the <b style='mso-bidi-font-weight:normal'><span
1641style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1642mso-hansi-theme-font:minor-latin'>No. <span class=SpellE>coeff</span>.</span></b>
1643to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1644mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>10</span></b>.
1645This will select 10 fixed position points across the pattern between the limits
1646located in constant log(TOF) steps; this puts more points at the short TOF end
1647of the pattern where the background is changing most rapidly. Return to <b
1648style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1649mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>
1650and do <b style='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
1652Fitting/<span class=SpellE>Peakfit</span></span></b>; this should give a better
1653fit to the background.</p>
1654
1655<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1656 id="Picture_x0020_51" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:468pt;
1657 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1658 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image067.png"
1659  o:title=""/>
1660</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1661src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image068.png"
1662v:shapes="Picture_x0020_51"><![endif]></span></p>
1663
1664<h3>Step 2. Add more peaks to be fitted</h3>
1665
1666<p class=MsoNormal>Now zoom in on the right hand end of the pattern and select
1667every unmarked peak you can see. Be sure the zoom button is off and you can use
1668the &lt; &gt; buttons to shift the pattern left or right. It is essential to
1669include as many peaks as possible because including them forces the background
1670to its “true” level and thus giving each peak its true shape. The high Q end of
1671my pattern looked like</p>
1672
1673<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1674 id="Picture_x0020_52" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
1675 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1676 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image069.png"
1677  o:title=""/>
1678</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1679src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image070.png"
1680v:shapes="Picture_x0020_52"><![endif]></span></p>
1681
1682<p class=MsoNormal>When I was done; I had 130 peaks. Do <b style='mso-bidi-font-weight:
1683normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1684minor-latin;mso-hansi-theme-font:minor-latin'>Peak fitting/<span class=SpellE>Peakfit</span></span></b>;
1685all peaks should fit in a few seconds and the background line should drop a
1686bit.</p>
1687
1688<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1689 id="Picture_x0020_53" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468pt;
1690 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1691 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image071.png"
1692  o:title=""/>
1693</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1694src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image072.png"
1695v:shapes="Picture_x0020_53"><![endif]></span></p>
1696
1697<p class=MsoNormal>I’ve dragged the difference curve up so you can see it.
1698Notice that it is mostly from position errors; so set the refine boxes for
1699position (<span class=SpellE>i.e</span> pick a box, pick the <b
1700style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1701mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
1702column heading &amp; press <b style='mso-bidi-font-weight:normal'><span
1703style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1704mso-hansi-theme-font:minor-latin'>y</span></b>). Repeat <b style='mso-bidi-font-weight:
1705normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1706minor-latin;mso-hansi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>Peakfit</span></span></b>;
1707the fit will improve. On the console listing before the peak listing the
1708residuals are shown; <span class=SpellE>Rwp</span> ~13%</p>
1709
1710<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1711 id="Picture_x0020_54" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt;
1712 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1713 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image071.png"
1714  o:title=""/>
1715</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1716src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image072.png"
1717v:shapes="Picture_x0020_54"><![endif]></span></p>
1718
1719<p class=MsoNormal>You might want to save the project at this point; do <b
1720style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1721mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>File/Save
1722project</span></b> from the main GSAS-II data tree window.</p>
1723
1724<h3>Step 3. Refine profile coefficients</h3>
1725
1726<p class=MsoNormal>In this step you will be selecting some profile coefficients
1727(alpha to sig-q) for refinement, doing peak fits and hopefully improving the
1728fit to the profile. Occasionally the refinement will diverge or fail; use the <b
1729style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1730mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak
1731fitting/Undo</span></b> command immediately to recover. The Background,
1732Instrument Parameters and Peak List values will all be restored. Select <b
1733style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1734mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
1735Parameters</span></b> from the GSAS-II data tree; the data window will show</p>
1736
1737<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1738 id="Picture_x0020_55" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:383.25pt;
1739 height:405pt;visibility:visible;mso-wrap-style:square'>
1740 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image073.png"
1741  o:title=""/>
1742</v:shape><![endif]--><![if !vml]><img border=0 width=511 height=540
1743src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image073.png"
1744v:shapes="Picture_x0020_55"><![endif]></span></p>
1745
1746<p class=MsoNormal>You should realize that alpha largely affects the sharpness
1747of the leading TOF edge of each peak; larger values mean sharper front edges. Beta
1748terms affect the trailing TOF edge in the same way. Sig terms affect the
1749Gaussian shape component of the peak profiles; larger values result in broader
1750peaks. The coefficients describe the alpha, beta and sig values as follows:</p>
1751
1752<p class=MsoNormal><!--[if gte msEquation 12]><m:oMath><i style='mso-bidi-font-style:
1753 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
1754    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1755   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1756   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSub><m:sSubPr><span
1757     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1758     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1759     normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1760     normal'><span style='font-family:"Cambria Math",serif'><m:r>&#945;</m:r></span></i></m:e><m:sub><i
1761     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
1762   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
1763style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1764"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1765top:6.0pt;mso-text-raise:-6.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1766EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1767 type="#_x0000_t75" style='width:48pt;height:19.5pt'>
1768 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image074.png"
1769  o:title="" chromakey="white"/>
1770</v:shape><![endif]--><![if !vml]><img width=64 height=26
1771src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image075.png"
1772v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
1773style='mso-spacerun:yes'>     </span><!--[if gte msEquation 12]><m:oMath><i
1774 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
1775   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1776   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1777   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1778   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1779   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
1780 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
1781    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1782   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1783   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSub><m:sSubPr><span
1784     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1785     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1786     normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1787     normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1788     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
1789     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1790     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1791     normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1792     normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1793     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
1794 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
1795    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1796   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1797   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSub><m:sSubPr><span
1798     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1799     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1800     normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1801     normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1802     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
1803     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1804     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1805     normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1806     normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1807     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
1808style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1809"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1810top:7.0pt;mso-text-raise:-7.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1811EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1812 type="#_x0000_t75" style='width:123pt;height:24pt'>
1813 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image076.png"
1814  o:title="" chromakey="white"/>
1815</v:shape><![endif]--><![if !vml]><img width=164 height=32
1816src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image077.png"
1817v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
1818style='mso-spacerun:yes'> </span><!--[if gte msEquation 12]><m:oMath><m:sSup><m:sSupPr><span
1819   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1820   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1821   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1822   normal'><span style='font-family:"Cambria Math",serif'><m:r><span
1823    style='mso-spacerun:yes'>  </span><span style='mso-spacerun:yes'> </span><span
1824    style='mso-spacerun:yes'>   </span></m:r><m:r>&#963;</m:r></span></i></m:e><m:sup><i
1825   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
1826 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>=</m:r></span></i><m:sSubSup><m:sSubSupPr><span
1827   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1828   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1829   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1830   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1831   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
1832   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
1833 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>+</m:r></span></i><m:sSubSup><m:sSubSupPr><span
1834   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1835   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1836   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1837   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1838   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
1839   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
1840   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1841   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1842   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1843   normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1844   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
1845 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>+</m:r></span></i><m:sSubSup><m:sSubSupPr><span
1846   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1847   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1848   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1849   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1850   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
1851   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
1852   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1853   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1854   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1855   normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1856   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
1857 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
1858    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1859   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1860   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSubSup><m:sSubSupPr><span
1861     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1862     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1863     normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i
1864     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
1865     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
1866     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
1867     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1868     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1869     normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1870     normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1871     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
1872style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1873"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1874top:7.0pt;mso-text-raise:-7.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1875EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1876 type="#_x0000_t75" style='width:183pt;height:25.5pt'>
1877 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image078.png"
1878  o:title="" chromakey="white"/>
1879</v:shape><![endif]--><![if !vml]><img width=244 height=34
1880src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image079.png"
1881v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
1882
1883<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1884
1885<p class=MsoNormal>The refinable coefficients are: alpha (&#945;<sub>0</sub>),
1886beta-0 (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
1887   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1888   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1889   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1890   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1891   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
1892style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1893"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1894top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1895EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1896 type="#_x0000_t75" style='width:12pt;height:14.25pt'>
1897 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image080.png"
1898  o:title="" chromakey="white"/>
1899</v:shape><![endif]--><![if !vml]><img width=16 height=19
1900src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image081.png"
1901v:shapes="_x0000_i1025"><![endif]></span><![endif]>), beta-1 (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
1902   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1903   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1904   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1905   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1906   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
1907style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1908"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1909top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1910EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1911 type="#_x0000_t75" style='width:12pt;height:14.25pt'>
1912 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image082.png"
1913  o:title="" chromakey="white"/>
1914</v:shape><![endif]--><![if !vml]><img width=16 height=19
1915src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image083.png"
1916v:shapes="_x0000_i1025"><![endif]></span><![endif]>), beta-q (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
1917   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1918   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1919   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1920   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1921   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
1922style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1923"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1924top:4.5pt;mso-text-raise:-4.5pt;mso-ansi-language:EN-US;mso-fareast-language:
1925EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1926 type="#_x0000_t75" style='width:12pt;height:15.75pt'>
1927 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image084.png"
1928  o:title="" chromakey="white"/>
1929</v:shape><![endif]--><![if !vml]><img width=16 height=21
1930src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image085.png"
1931v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-0 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1932   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1933   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1934   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1935   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1936   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
1937   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
1938style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1939"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1940top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1941EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1942 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
1943 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image086.png"
1944  o:title="" chromakey="white"/>
1945</v:shape><![endif]--><![if !vml]><img width=18 height=19
1946src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image087.png"
1947v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-1 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1948   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1949   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1950   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1951   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1952   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
1953   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
1954style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1955"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1956top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1957EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1958 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
1959 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image088.png"
1960  o:title="" chromakey="white"/>
1961</v:shape><![endif]--><![if !vml]><img width=18 height=19
1962src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image089.png"
1963v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-2 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1964   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1965   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1966   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1967   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1968   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
1969   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
1970style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1971"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1972top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1973EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1974 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
1975 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image090.png"
1976  o:title="" chromakey="white"/>
1977</v:shape><![endif]--><![if !vml]><img width=18 height=19
1978src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image091.png"
1979v:shapes="_x0000_i1025"><![endif]></span><![endif]>) and sig-q (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1980   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1981   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1982   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1983   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1984   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
1985   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
1986style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1987"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1988top:4.5pt;mso-text-raise:-4.5pt;mso-ansi-language:EN-US;mso-fareast-language:
1989EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1990 type="#_x0000_t75" style='width:13.5pt;height:15.75pt'>
1991 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image092.png"
1992  o:title="" chromakey="white"/>
1993</v:shape><![endif]--><![if !vml]><img width=18 height=21
1994src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image093.png"
1995v:shapes="_x0000_i1025"><![endif]></span><![endif]>). Some of the values given
1996above are probably not appropriate; looking at the difference curve it appears
1997that the peak width is most in error. Refine <b style='mso-bidi-font-weight:
1998normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1999minor-latin;mso-hansi-theme-font:minor-latin'>sig-1</span></b> and <b
2000style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2001mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>sig-2</span></b>.
2002Remember to go back to <b style='mso-bidi-font-weight:normal'><span
2003style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2004mso-hansi-theme-font:minor-latin'>Peak List</span></b> to do the fitting. My <span
2005class=SpellE>Rwp</span> improved to 7.17% and the new coefficients looked like</p>
2006
2007<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2008 id="Picture_x0020_56" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:383.25pt;
2009 height:405pt;visibility:visible;mso-wrap-style:square'>
2010 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image094.png"
2011  o:title=""/>
2012</v:shape><![endif]--><![if !vml]><img border=0 width=511 height=540
2013src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image094.png"
2014v:shapes="Picture_x0020_56"><![endif]></span></p>
2015
2016<p class=MsoNormal>After adding <b style='mso-bidi-font-weight:normal'><span
2017style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2018mso-hansi-theme-font:minor-latin'>sig-0</span></b> and <b style='mso-bidi-font-weight:
2019normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2020minor-latin;mso-hansi-theme-font:minor-latin'>sig-q</span></b> to the
2021refinement, my residual improved slightly to <span class=SpellE>Rwp</span>=6.05%.
2022A zoom view of some peaks around TOF~20000µs</p>
2023
2024<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2025 id="Picture_x0020_57" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:468pt;
2026 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2027 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image095.png"
2028  o:title=""/>
2029</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
2030src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image096.png"
2031v:shapes="Picture_x0020_57"><![endif]></span></p>
2032
2033<p class=MsoNormal>Suggests that the beta terms are too large, i.e. the
2034trailing edges are calculating too sharp compared to the data. In two steps
2035first add <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2036mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>beta-0</span></b>
2037to the refinement and then second add <b style='mso-bidi-font-weight:normal'><span
2038style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2039mso-hansi-theme-font:minor-latin'>beta-1</span></b>. The two refinements
2040improve the fit (<span class=SpellE>Rwp</span>=5.6% after the 1<sup>st</sup>
2041step and <span class=SpellE>Rwp</span>=5.4% after the 2<sup>nd</sup>). The
2042resulting coefficients are</p>
2043
2044<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2045 id="Picture_x0020_58" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:383.25pt;
2046 height:405pt;visibility:visible;mso-wrap-style:square'>
2047 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image097.png"
2048  o:title=""/>
2049</v:shape><![endif]--><![if !vml]><img border=0 width=511 height=540
2050src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image097.png"
2051v:shapes="Picture_x0020_58"><![endif]></span></p>
2052
2053<p class=MsoNormal>And the fit in the above region is now much better.</p>
2054
2055<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2056 id="Picture_x0020_59" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
2057 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2058 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image098.png"
2059  o:title=""/>
2060</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
2061src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image099.png"
2062v:shapes="Picture_x0020_59"><![endif]></span></p>
2063
2064<p class=MsoNormal>The principal errors now seem to be on the front edge of the
2065peaks. After adding <b style='mso-bidi-font-weight:normal'><span
2066style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2067mso-hansi-theme-font:minor-latin'>alpha</span></b> to the refinement, I got <span
2068class=SpellE>Rwp</span>=4.45% and the difference curve is almost flat.</p>
2069
2070<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2071 id="Picture_x0020_60" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:468pt;
2072 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2073 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image100.png"
2074  o:title=""/>
2075</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
2076src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image101.png"
2077v:shapes="Picture_x0020_60"><![endif]></span></p>
2078
2079<p class=MsoNormal>The coefficients are</p>
2080
2081<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2082 id="Picture_x0020_62" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:383.25pt;
2083 height:405pt;visibility:visible;mso-wrap-style:square'>
2084 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image102.png"
2085  o:title=""/>
2086</v:shape><![endif]--><![if !vml]><img border=0 width=511 height=540
2087src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image102.png"
2088v:shapes="Picture_x0020_62"><![endif]></span></p>
2089
2090<p class=MsoNormal>As this represents a very good fit to the profile, it would
2091be useful to save the project (do <b style='mso-bidi-font-weight:normal'><span
2092style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2093mso-hansi-theme-font:minor-latin'>File/Save project</span></b> from the main
2094GSAS-II data tree menu) and make a new instrument file (do <b style='mso-bidi-font-weight:
2095normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2096minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Save profile</span></b>
2097from the Instrument Parameters menu; you can overwrite the existing one). I did
2098try to refine beta-q; that gave a failed refinement. However, the material used
2099for the calibration (SRM 660b La10B6) does have some sample broadening. As this
2100almost always shows up as a Lorentzian contribution to the peak profiles one
2101can accommodate it by refining <b style='mso-bidi-font-weight:normal'><span
2102style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2103mso-hansi-theme-font:minor-latin'>X</span></b> and <b style='mso-bidi-font-weight:
2104normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2105minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>. After refining them
2106I get a substantial improvement <span class=SpellE>Rwp</span>=3.24% and there
2107are considerable changes in the other coefficients because they no longer have
2108to compensate for the missing Lorentzian component. Their values then represent
2109the instrument contribution to the profile.</p>
2110
2111<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2112 id="Picture_x0020_63" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:383.25pt;
2113 height:405pt;visibility:visible;mso-wrap-style:square'>
2114 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image103.png"
2115  o:title=""/>
2116</v:shape><![endif]--><![if !vml]><img border=0 width=511 height=540
2117src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image103.png"
2118v:shapes="Picture_x0020_63"><![endif]></span></p>
2119
2120<p class=MsoNormal>The profile fit is almost perfect</p>
2121
2122<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2123 id="Picture_x0020_64" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;
2124 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2125 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image104.png"
2126  o:title=""/>
2127</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
2128src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image105.png"
2129v:shapes="Picture_x0020_64"><![endif]></span></p>
2130
2131<p class=MsoNormal>I’ve switched back to a q plot and positioned the difference
2132curve to be about zero.</p>
2133
2134<h3>Step 4. Check diffractometer constants </h3>
2135
2136<p class=MsoNormal>Since these calibration fits for profile coefficients varied
2137the peak positions, a final check on the diffractometer constants is needed. To
2138do this, the new peak positions need to be loaded into the <b style='mso-bidi-font-weight:
2139normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2140minor-latin;mso-hansi-theme-font:minor-latin'>Index Peak List</span></b> (do <b
2141style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2142mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Load/Reload</span></b>
2143in that menu). Notice that the Index peaks are no longer indexed. In <b
2144style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2145mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Unit Cells
2146List</span></b>, press the <b style='mso-bidi-font-weight:normal'><span
2147style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2148mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b>
2149button; this will index the lines. The go to <b style='mso-bidi-font-weight:
2150normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2151minor-latin;mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b>
2152and uncheck all the profile coefficient <b style='mso-bidi-font-weight:normal'><span
2153style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2154mso-hansi-theme-font:minor-latin'>Refine?</span></b> <span class=GramE>boxes</span>;
2155then check all the coefficients (<span class=SpellE><b style='mso-bidi-font-weight:
2156normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2157minor-latin;mso-hansi-theme-font:minor-latin'>difC</span></b></span>, <span
2158class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2159"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2160minor-latin;mso-bidi-theme-font:minor-latin'>difB</span></b></span>, <span
2161class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2162"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2163minor-latin'>difA</span></b></span> &amp; <b style='mso-bidi-font-weight:normal'><span
2164style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2165mso-hansi-theme-font:minor-latin'>Zero</span></b>). Do <b style='mso-bidi-font-weight:
2166normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2167minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>.
2168The agreement shows some deviations at very short d-spacing that weren’t
2169evident in the initial calibration.</p>
2170
2171<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2172 id="Picture_x0020_65" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:468pt;
2173 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2174 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image106.png"
2175  o:title=""/>
2176</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
2177src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image107.png"
2178v:shapes="Picture_x0020_65"><![endif]></span></p>
2179
2180<p class=MsoNormal>The fit now is better apart from a few stragglers at low d-<span
2181class=SpellE>spacings</span>. <span class=GramE>These</span> are very weak
2182peaks whose position was poorly determined. Almost all the rest are within a
21831TOF bin width around zero. Save the project <b style='mso-bidi-font-weight:
2184normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2185minor-latin;mso-hansi-theme-font:minor-latin'>(File/Save project</span></b> in
2186the main GSAS-II data tree menu).</p>
2187
2188<h3>Step 5. Make instrument parameter file</h3>
2189
2190<p class=MsoNormal>We now have a fully calibrated instrument with
2191diffractometer coefficients and profile coefficients. Uncheck all refinement
2192boxes and set <b style='mso-bidi-font-weight:normal'><span style='font-family:
2193"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2194minor-latin'>X</span></b> and <b style='mso-bidi-font-weight:normal'><span
2195style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2196mso-hansi-theme-font:minor-latin'>Y</span></b> back to zero. You should have</p>
2197
2198<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2199 id="Picture_x0020_66" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:383.25pt;
2200 height:405pt;visibility:visible;mso-wrap-style:square'>
2201 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image108.png"
2202  o:title=""/>
2203</v:shape><![endif]--><![if !vml]><img border=0 width=511 height=540
2204src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image108.png"
2205v:shapes="Picture_x0020_66"><![endif]></span></p>
2206
2207<p class=MsoNormal>This removes from the instrument parameters any sample
2208broadening effects and thus the remaining parameters are only dependent on the
2209instrument. To make an instrument parameter file do <b style='mso-bidi-font-weight:
2210normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2211minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Save profile</span></b>;
2212choose a suitable name expressing the particular instrument configuration used
2213in collecting the calibration data. I named it <b style='mso-bidi-font-weight:
2214normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2215minor-latin;mso-hansi-theme-font:minor-latin'>POWGEN_1066.instprm</span></b>
2216(with the default extension) to reflect the wavelength band used to collect it
2217on POWGEN. This completes this tutorial.</p>
2218
2219<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2220
2221</div>
2222
2223</body>
2224
2225</html>
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