source: Tutorials/TOF Calibration/Calibration of a TOF powder diffractometer.htm @ 3064

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414  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
415  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
416  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
417  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
418  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
419  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
420  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
421  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
422  <w:LsdException Locked="false" Priority="34" QFormat="true"
423   Name="List Paragraph"/>
424  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
425  <w:LsdException Locked="false" Priority="30" QFormat="true"
426   Name="Intense Quote"/>
427  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
428  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
429  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
430  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
431  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
432  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
433  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
434  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
435  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
436  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
437  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
438  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
439  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
440  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
441  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
442  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
443  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
444  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
445  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
446  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
447  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
448  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
449  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
450  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
451  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
452  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
453  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
454  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
455  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
456  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
457  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
458  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
459  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
460  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
461  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
462  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
463  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
464  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
465  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
466  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
467  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
468  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
469  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
470  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
471  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
472  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
473  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
474  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
475  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
476  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
477  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
478  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
479  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
480  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
481  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
482  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
483  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
484  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
485  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
486  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
487  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
488  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
489  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
490  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
491  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
492  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
493  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
494  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
495  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
496  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
497  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
498  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
499  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
500  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
501  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
502  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
503  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
504  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
505  <w:LsdException Locked="false" Priority="19" QFormat="true"
506   Name="Subtle Emphasis"/>
507  <w:LsdException Locked="false" Priority="21" QFormat="true"
508   Name="Intense Emphasis"/>
509  <w:LsdException Locked="false" Priority="31" QFormat="true"
510   Name="Subtle Reference"/>
511  <w:LsdException Locked="false" Priority="32" QFormat="true"
512   Name="Intense Reference"/>
513  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
514  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
515   UnhideWhenUsed="true" Name="Bibliography"/>
516  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
517   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
518  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
519  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
520  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
521  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
522  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
523  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
524  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
525  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
526  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
527  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
528  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
529  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
530  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
531  <w:LsdException Locked="false" Priority="46"
532   Name="Grid Table 1 Light Accent 1"/>
533  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
534  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
535  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
536  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
537  <w:LsdException Locked="false" Priority="51"
538   Name="Grid Table 6 Colorful Accent 1"/>
539  <w:LsdException Locked="false" Priority="52"
540   Name="Grid Table 7 Colorful Accent 1"/>
541  <w:LsdException Locked="false" Priority="46"
542   Name="Grid Table 1 Light Accent 2"/>
543  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
544  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
545  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
546  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
547  <w:LsdException Locked="false" Priority="51"
548   Name="Grid Table 6 Colorful Accent 2"/>
549  <w:LsdException Locked="false" Priority="52"
550   Name="Grid Table 7 Colorful Accent 2"/>
551  <w:LsdException Locked="false" Priority="46"
552   Name="Grid Table 1 Light Accent 3"/>
553  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
554  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
555  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
556  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
557  <w:LsdException Locked="false" Priority="51"
558   Name="Grid Table 6 Colorful Accent 3"/>
559  <w:LsdException Locked="false" Priority="52"
560   Name="Grid Table 7 Colorful Accent 3"/>
561  <w:LsdException Locked="false" Priority="46"
562   Name="Grid Table 1 Light Accent 4"/>
563  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
564  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
565  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
566  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
567  <w:LsdException Locked="false" Priority="51"
568   Name="Grid Table 6 Colorful Accent 4"/>
569  <w:LsdException Locked="false" Priority="52"
570   Name="Grid Table 7 Colorful Accent 4"/>
571  <w:LsdException Locked="false" Priority="46"
572   Name="Grid Table 1 Light Accent 5"/>
573  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
574  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
575  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
576  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
577  <w:LsdException Locked="false" Priority="51"
578   Name="Grid Table 6 Colorful Accent 5"/>
579  <w:LsdException Locked="false" Priority="52"
580   Name="Grid Table 7 Colorful Accent 5"/>
581  <w:LsdException Locked="false" Priority="46"
582   Name="Grid Table 1 Light Accent 6"/>
583  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
584  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
585  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
586  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
587  <w:LsdException Locked="false" Priority="51"
588   Name="Grid Table 6 Colorful Accent 6"/>
589  <w:LsdException Locked="false" Priority="52"
590   Name="Grid Table 7 Colorful Accent 6"/>
591  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
592  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
593  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
594  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
595  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
596  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
597  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
598  <w:LsdException Locked="false" Priority="46"
599   Name="List Table 1 Light Accent 1"/>
600  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
601  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
602  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
603  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
604  <w:LsdException Locked="false" Priority="51"
605   Name="List Table 6 Colorful Accent 1"/>
606  <w:LsdException Locked="false" Priority="52"
607   Name="List Table 7 Colorful Accent 1"/>
608  <w:LsdException Locked="false" Priority="46"
609   Name="List Table 1 Light Accent 2"/>
610  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
611  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
612  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
613  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
614  <w:LsdException Locked="false" Priority="51"
615   Name="List Table 6 Colorful Accent 2"/>
616  <w:LsdException Locked="false" Priority="52"
617   Name="List Table 7 Colorful Accent 2"/>
618  <w:LsdException Locked="false" Priority="46"
619   Name="List Table 1 Light Accent 3"/>
620  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
621  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
622  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
623  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
624  <w:LsdException Locked="false" Priority="51"
625   Name="List Table 6 Colorful Accent 3"/>
626  <w:LsdException Locked="false" Priority="52"
627   Name="List Table 7 Colorful Accent 3"/>
628  <w:LsdException Locked="false" Priority="46"
629   Name="List Table 1 Light Accent 4"/>
630  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
631  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
632  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
633  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
634  <w:LsdException Locked="false" Priority="51"
635   Name="List Table 6 Colorful Accent 4"/>
636  <w:LsdException Locked="false" Priority="52"
637   Name="List Table 7 Colorful Accent 4"/>
638  <w:LsdException Locked="false" Priority="46"
639   Name="List Table 1 Light Accent 5"/>
640  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
641  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
642  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
643  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
644  <w:LsdException Locked="false" Priority="51"
645   Name="List Table 6 Colorful Accent 5"/>
646  <w:LsdException Locked="false" Priority="52"
647   Name="List Table 7 Colorful Accent 5"/>
648  <w:LsdException Locked="false" Priority="46"
649   Name="List Table 1 Light Accent 6"/>
650  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
651  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
652  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
653  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
654  <w:LsdException Locked="false" Priority="51"
655   Name="List Table 6 Colorful Accent 6"/>
656  <w:LsdException Locked="false" Priority="52"
657   Name="List Table 7 Colorful Accent 6"/>
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1147<body lang=EN-US link=black vlink=purple style='tab-interval:.5in'>
1148
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 class=MsoNormal>In this tutorial, data collected on the SNS instrument
1156POWGEN, are used. The calibration process will use the fitted positions of all
1157visible peaks in a pattern of NIST SRM 660b La<sup>11</sup>B<sub>6</sub> (a=4.15689Å)
1158obtained in a multiple single peak fit. The positions will be compared to those
1159expected from the known lattice parameters to establish the diffractometer
1160constants (<span class=SpellE>difC</span>, <span class=SpellE>difA</span>, <span
1161class=SpellE>difB</span> and Zero) used for calculating TOF peak positions from
1162d-<span class=SpellE>spacings</span>. For the second part of this tutorial, the
1163suite of peaks will be extended to include every visible peak in the pattern
1164and the peak fitting will include the various profile coefficients thus fully
1165describing the instrument contribution to the peak profiles. Note that menu
1166entries and user input are shown in bold face below as <b style='mso-bidi-font-weight:
1167normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1168minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Help/About
1169GSAS-II</span></b>, which lists first the name of the menu (here <b
1170style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1171mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1172minor-latin'>Help</span></b>) and second the name of the entry in the menu
1173(here <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1174mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1175minor-latin'>About GSAS-II</span></b>).</p>
1176
1177<p class=MsoNormal>If you have not done so already, <u><span style='color:#0070C0'><a
1178href="Starting%20GSAS.htm"><span style='color:windowtext;text-decoration:none;
1179text-underline:none'>start GSAS-II</span></a></span></u>.</p>
1180
1181<h1>Part I. Determine the diffractometer constants</h1>
1182
1183<h2>Step 1: Read in the data file</h2>
1184
1185<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Use the <b
1186style='mso-bidi-font-weight:normal'>Import/Powder data/from GSAS powder data
1187file</b> menu item to read the data file into the current GSAS-II project. </p>
1188
1189<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
1190
1191<p class=MsoNormal>A file selection dialog will be shown; its appearance will
1192depend on your OS. Change the search directory to <b style='mso-bidi-font-weight:
1193normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1194minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>TOF
1195Calibration/data</span></b> and then select the file <b style='mso-bidi-font-weight:
1196normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1197minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PG3_17541.gsa</span></b>
1198and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1199mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1200minor-latin'>Open</span></b>.<span style='mso-no-proof:yes'> A window will
1201appear “</span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1202"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1203minor-latin;mso-no-proof:yes'>Is this the file you want?</span></b><span
1204style='mso-no-proof:yes'>”. Press </span><b style='mso-bidi-font-weight:normal'><span
1205style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1206mso-hansi-theme-font:minor-latin;mso-no-proof:yes'>Yes</span></b><span
1207style='mso-no-proof:yes'>. The file selection dialog will reappear; select the </span><b
1208style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1209mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-no-proof:
1210yes'>PGHR_60-2015A.prm</span></b><span style='mso-no-proof:yes'> file. It
1211contains the POWGEN instrument parameters provided along with the data; this
1212file is in the old GSAS iparm file format and does not include all the
1213instrument parameters used by GSAS-II. This is what we will be improving in
1214this tutorial.<o:p></o:p></span></p>
1215
1216<p class=MsoNormal><span style='mso-no-proof:yes'><o:p>&nbsp;</o:p></span></p>
1217
1218<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1219 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1220 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1221 <v:stroke joinstyle="miter"/>
1222 <v:formulas>
1223  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1224  <v:f eqn="sum @0 1 0"/>
1225  <v:f eqn="sum 0 0 @1"/>
1226  <v:f eqn="prod @2 1 2"/>
1227  <v:f eqn="prod @3 21600 pixelWidth"/>
1228  <v:f eqn="prod @3 21600 pixelHeight"/>
1229  <v:f eqn="sum @0 0 1"/>
1230  <v:f eqn="prod @6 1 2"/>
1231  <v:f eqn="prod @7 21600 pixelWidth"/>
1232  <v:f eqn="sum @8 21600 0"/>
1233  <v:f eqn="prod @7 21600 pixelHeight"/>
1234  <v:f eqn="sum @10 21600 0"/>
1235 </v:formulas>
1236 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1237 <o:lock v:ext="edit" aspectratio="t"/>
1238</v:shapetype><v:shape id="Picture_x0020_34" o:spid="_x0000_i1055" type="#_x0000_t75"
1239 style='width:370.5pt;height:211.5pt;visibility:visible;mso-wrap-style:square'>
1240 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image012.png"
1241  o:title=""/>
1242</v:shape><![endif]--><![if !vml]><img border=0 width=494 height=282
1243src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image012.png"
1244v:shapes="Picture_x0020_34"><![endif]></span></p>
1245
1246<p class=MsoNormal>At this point the data tree window will have several entries
1247and the powder pattern will appear. Next, select the <b style='mso-bidi-font-weight:
1248normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1249minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b> item in the
1250GSASII Data tree under <b style='mso-bidi-font-weight:normal'><span
1251style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1252mso-hansi-theme-font:minor-latin'>PWDR PG3_17541.gsa Bank 1</span></b> and set the
1253lower limit to be at the end of the pattern (easily done by dragging the green
1254dashed line to below the end of the pattern; it will snap back to the 1<sup>st</sup>
1255point).</p>
1256
1257<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1258 id="Picture_x0020_37" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:468pt;
1259 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1260 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image013.png"
1261  o:title=""/>
1262</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1263src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image027.png"
1264v:shapes="Picture_x0020_37"><![endif]></span><span
1265style='mso-spacerun:yes'> </span><b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
1266
1267<h2><span style='mso-spacerun:yes'> </span>Step 2: Select peaks</h2>
1268
1269<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
1270style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1271mso-hansi-theme-font:minor-latin'>PWDR PG3_17541.gsa Bank 1 </span></b>GSASII
1272Data tree item find the <b style='mso-bidi-font-weight:normal'><span
1273style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1274mso-hansi-theme-font:minor-latin'>Peak List</span></b> entry; it will be empty.
1275Select the menu item <b style='mso-bidi-font-weight:normal'><span
1276style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1277mso-hansi-theme-font:minor-latin'>Peak Fitting/Auto search</span></b> to
1278populate the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1279"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1280minor-latin'>Peak List</span></b>. This will select almost every peak in the
1281pattern (I got 66 peaks).</p>
1282
1283<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1284 id="Picture_x0020_38" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:468pt;
1285 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1286 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image028.png"
1287  o:title=""/>
1288</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1289src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image029.png"
1290v:shapes="Picture_x0020_38"><![endif]></span></p>
1291
1292<p class=MsoNormal>However, it can fail by selecting a peak multiple times if
1293the data is too noisy. You should check through the list and eliminate any
1294close duplicates (in this instance there didn’t appear to be any). A peak can
1295be eliminated by placing the cursor on the vertical blue line and pressing the
1296right mouse button; the line should vanish and the entry in the table deleted.
1297Notice that the position for the highest 2 TOF peaks are misplaced. You can
1298shift them by placing the cursor on the blue line and with the left mouse
1299button down, drag each line to match its peak top (zooming in before can help).
1300If you want you can add more of the unpicked lines to the list (I didn’t). To
1301do this (zooming in helps) place the cursor on a data point at the top of a
1302peak and press the left mouse button. It is easiest to proceed from right to
1303left so the tool tip stays out of the way as you work. For any of these
1304operations the zoom buttons at the bottom left of the plot window must be
1305turned off.</p>
1306
1307<h2>Step 3: Fit peaks</h2>
1308
1309<p class=MsoNormal>To do the initial fit to the peaks, select the <b
1310style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1311mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak
1312Fitting/<span class=SpellE>Peakfit</span></span></b> menu item in the data
1313window. GSAS-II will ask for a project name before continuing, enter a name (I
1314chose <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1315mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>calibrate</span></b>).
1316The project file (<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1317style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1318mso-hansi-theme-font:minor-latin'>calibrate.gpx</span></b></span>) will be
1319written into your local directory selected in the File Dialog; then the
1320refinement will proceed. The resulting plot will look like (I keyed ‘<b
1321style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1322mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>s</span></b>’
1323and ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1324mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>q</span></b>’
1325on the plot to get a <span class=SpellE>sqrt</span>(I) vs q plot which spread
1326out the peaks a bit better than a I vs TOF plot).</p>
1327
1328<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1329 id="Picture_x0020_39" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:468pt;
1330 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1331 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image030.png"
1332  o:title=""/>
1333</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1334src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image031.png"
1335v:shapes="Picture_x0020_39"><![endif]></span></p>
1336
1337<p class=MsoNormal>The fit to the background can be improved by adding more
1338terms; I set the number of <span class=SpellE>chebyschev</span> terms to <b
1339style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1340mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>6</span></b>.
1341The peak positions should also be refined; to set them go back to the <b
1342style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1343mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>
1344data window, select one of the items under the 1<sup>st</sup> <b
1345style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1346mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
1347column, select the “<b style='mso-bidi-font-weight:normal'><span
1348style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1349mso-hansi-theme-font:minor-latin'>refine</span></b>” box (the column will turn
1350blue), then press <b style='mso-bidi-font-weight:normal'><span
1351style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1352mso-hansi-theme-font:minor-latin'>y</span></b>. All the position refine boxes
1353will be checked. Then repeat the <b style='mso-bidi-font-weight:normal'><span
1354style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1355mso-hansi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>Peakfit</span></span></b>
1356menu item; a new plot will appear with a better fit.</p>
1357
1358<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1359 id="Picture_x0020_40" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:468pt;
1360 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1361 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image032.png"
1362  o:title=""/>
1363</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1364src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image033.png"
1365v:shapes="Picture_x0020_40"><![endif]></span></p>
1366
1367<h2>Step 4: Setup for calibration</h2>
1368
1369<p class=MsoNormal>Now that we have a reasonably well fit set of peak
1370positions, we next need to index them with respect to the lattice parameters of
1371the standard. Select the <b style='mso-bidi-font-weight:normal'><span
1372style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1373mso-hansi-theme-font:minor-latin'>Index Peak List</span></b> entry in the
1374GSAS-II Data tree, an empty data window will appear. Populate it by selecting <b
1375style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1376mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Load/Reload</span></b>
1377menu item. The data table will show the positions &amp; intensities along with
1378000 for <span class=SpellE>hkl</span> for each one.</p>
1379
1380<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1381 id="Picture_x0020_41" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:468pt;
1382 height:300.75pt;visibility:visible;mso-wrap-style:square'>
1383 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image034.png"
1384  o:title=""/>
1385</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
1386src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image035.png"
1387v:shapes="Picture_x0020_41"><![endif]></span></p>
1388
1389<p class=MsoNormal>Next, select the <b style='mso-bidi-font-weight:normal'><span
1390style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1391mso-hansi-theme-font:minor-latin'>Unit Cells List</span></b> from the GSAS-II
1392Data tree. A new window will appear. Change <span class=SpellE>Bravais</span>
1393lattice to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1394"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1395minor-latin'>Pm3m</span></b>, select <b style='mso-bidi-font-weight:normal'><span
1396style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1397mso-hansi-theme-font:minor-latin'>P m 3 m</span></b> for the Space group and
1398enter the lattice parameter (<b style='mso-bidi-font-weight:normal'><span
1399style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1400mso-hansi-theme-font:minor-latin'>4.15689</span></b>) in the <b
1401style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1402mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Unit cell: a
1403=</span></b> box (Press <b style='mso-bidi-font-weight:normal'><span
1404style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1405mso-hansi-theme-font:minor-latin'>Enter</span></b> to set the value). The
1406window should look like</p>
1407
1408<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1409 id="Picture_x0020_42" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:468pt;
1410 height:135pt;visibility:visible;mso-wrap-style:square'>
1411 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image036.png"
1412  o:title=""/>
1413</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=180
1414src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image037.png"
1415v:shapes="Picture_x0020_42"><![endif]></span></p>
1416
1417<p class=MsoNormal>Press the <b style='mso-bidi-font-weight:normal'><span
1418style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1419mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b>
1420button, the plot should show a suite of red dashed vertical lines giving all
1421the allowed reflection positions which should closely match the blue peak
1422position lines.</p>
1423
1424<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1425 id="Picture_x0020_43" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:468pt;
1426 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1427 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image038.png"
1428  o:title=""/>
1429</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1430src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image039.png"
1431v:shapes="Picture_x0020_43"><![endif]></span></p>
1432
1433<p class=MsoNormal>The Index Peak List window now shows <span class=SpellE>hkl</span>
1434values for each entry</p>
1435
1436<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1437 id="Picture_x0020_44" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:468pt;
1438 height:290.25pt;visibility:visible;mso-wrap-style:square'>
1439 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image040.png"
1440  o:title=""/>
1441</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=387
1442src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image041.png"
1443v:shapes="Picture_x0020_44"><![endif]></span></p>
1444
1445<p class=MsoNormal>The calibration set up is now complete.</p>
1446
1447<h2>Step 5: Calibration of diffractometer constants</h2>
1448
1449<p class=MsoNormal>As we now have a set of reflection positions each properly
1450indexed so that the d-<span class=SpellE>spacings</span> are known, we can now
1451determine the diffractometer coefficients (C, A, B and Z) that give TOF from
1452d-spacing according to</p>
1453
1454<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1455
1456<p class=MsoNormal><!--[if gte msEquation 12]><m:oMathPara><m:oMathParaPr><m:jc
1457   m:val="left"/></m:oMathParaPr><m:oMath><i style='mso-bidi-font-style:normal'><span
1458  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
1459    style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1460    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1461    normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1462    normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1463    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
1464  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
1465     m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1466    "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1467    mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><i
1468    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
1469    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
1470  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
1471style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1472"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
1473mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
1474 id="_x0000_i1025" type="#_x0000_t75" style='width:2in;height:18.75pt'>
1475 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image042.png"
1476  o:title="" chromakey="white"/>
1477</v:shape><![endif]--><![if !vml]><img width=192 height=25
1478src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image043.png"
1479v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
1480
1481<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1482
1483<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
1484style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1485mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> from the
1486GSAS-II Data tree. The data window will show</p>
1487
1488<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1489 id="Picture_x0020_45" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:468pt;
1490 height:290.25pt;visibility:visible;mso-wrap-style:square'>
1491 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image044.png"
1492  o:title=""/>
1493</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=387
1494src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image045.png"
1495v:shapes="Picture_x0020_45"><![endif]></span></p>
1496
1497<p class=MsoNormal>And the plot will show the corresponding function curves </p>
1498
1499<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1500 id="Picture_x0020_46" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:468pt;
1501 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1502 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image046.png"
1503  o:title=""/>
1504</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1505src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image058.png"
1506v:shapes="Picture_x0020_46"><![endif]></span></p>
1507
1508<p class=MsoNormal>Although a previous calibration gave values for <span
1509class=SpellE>difA</span> and Zero, we will start fresh; set them both to zero.
1510Select the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1511style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1512mso-hansi-theme-font:minor-latin'>difC</span></b></span><b style='mso-bidi-font-weight:
1513normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1514minor-latin;mso-hansi-theme-font:minor-latin'> Refine</span></b>? box and do <b
1515style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1516mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>;
1517the plot will show the result of the calibration</p>
1518
1519<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1520 id="Picture_x0020_47" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:468pt;
1521 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1522 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image059.png"
1523  o:title=""/>
1524</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1525src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image060.png"
1526v:shapes="Picture_x0020_47"><![endif]></span></p>
1527
1528<p class=MsoNormal>If you have any very bad data points (far outside the blue
1529bands), you should remove them. <span style='mso-spacerun:yes'> </span>Use the
1530mouse cursor to determine their position so you can find it in the <b
1531style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1532mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Index Peak
1533List</span></b>. Select that data item from the tree. Uncheck the <b
1534style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1535mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>use</span></b>
1536box for it. Go back to <b style='mso-bidi-font-weight:normal'><span
1537style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1538mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> and repeat <b
1539style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1540mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>;
1541the plot will look a lot better.</p>
1542
1543<p class=MsoNormal>What is shown is the discrepancy between observed and
1544calculated position divided by the position (&#916;T/T) vs d-spacing. The error
1545bars reflect the uncertainty in the fitted peak positions. The red dashed line
1546is obviously zero discrepancy and the blue dashed lines represent the width of
1547a data bin above and below zero (e.g. 2 bins from one blue line to the other)
1548to give you a sense of how significant the discrepancies are. One can improve
1549the fit by including the <span class=SpellE><b style='mso-bidi-font-weight:
1550normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1551minor-latin;mso-hansi-theme-font:minor-latin'>difB</span></b></span><b
1552style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1553mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> </span></b>and<b
1554style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1555mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> ZERO</span></b>
1556parameters; select them and repeat <b style='mso-bidi-font-weight:normal'><span
1557style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1558mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>. The fit is
1559much improved.</p>
1560
1561<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1562 id="Picture_x0020_48" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:468pt;
1563 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1564 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image061.png"
1565  o:title=""/>
1566</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1567src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image062.png"
1568v:shapes="Picture_x0020_48"><![endif]></span></p>
1569
1570<p class=MsoNormal>One might get some improvement by refining <span
1571class=SpellE>DifA</span>. I got the f<span style='mso-no-proof:yes'>ollowing
1572new parameters<o:p></o:p></span></p>
1573
1574<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1575 id="Picture_x0020_49" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt;
1576 height:190.5pt;visibility:visible;mso-wrap-style:square'>
1577 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image063.png"
1578  o:title=""/>
1579</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=254
1580src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image064.png"
1581v:shapes="Picture_x0020_49"><![endif]></span></p>
1582
1583<p class=MsoNormal>The fitted values are clearly about one TOF bin of zero or
1584less.</p>
1585
1586<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1587 id="Picture_x0020_50" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:468pt;
1588 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1589 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image065.png"
1590  o:title=""/>
1591</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1592src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image066.png"
1593v:shapes="Picture_x0020_50"><![endif]></span></p>
1594
1595<p class=MsoNormal>As these values have now been established, uncheck all their
1596refinement boxes. This ends the first part of this tutorial exercise; you may
1597save the project if you wish, select <b style='mso-bidi-font-weight:normal'><span
1598style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1599mso-hansi-theme-font:minor-latin'>File/Save project</span></b> from the GSAS-II
1600data tree window. Notice that we did not establish values for the instrument
1601profile coefficients (alpha, beta &amp; sig terms). These will be established
1602in the second part of the tutorial.</p>
1603
1604<h1>Part II. Determine the instrument profile coefficients</h1>
1605
1606<p class=MsoNormal>To best establish the profile coefficients one must have the
1607best model for the fitting. In this case we will change the background function
1608to something more flexible than the 6 term <span class=SpellE>chebyschev</span>
1609function used above and add all visible peaks beyond those found by the
1610automatic procedure used above.</p>
1611
1612<h2>Step 1. Change background</h2>
1613
1614<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1615style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1616mso-hansi-theme-font:minor-latin'>Background</span></b> tree item; you should
1617see</p>
1618
1619<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1620 id="Picture_x0020_18" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:402pt;
1621 height:160.5pt;visibility:visible;mso-wrap-style:square'>
1622 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image021.png"
1623  o:title=""/>
1624</v:shape><![endif]--><![if !vml]><img border=0 width=536 height=214
1625src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image021.png"
1626v:shapes="Picture_x0020_18"><![endif]></span></p>
1627
1628<p class=MsoNormal>From the <b style='mso-bidi-font-weight:normal'><span
1629style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1630mso-hansi-theme-font:minor-latin'>Background function</span></b> pulldown,
1631select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1632mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>log
1633interpolate</span></b> and set the <b style='mso-bidi-font-weight:normal'><span
1634style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1635mso-hansi-theme-font:minor-latin'>No. <span class=SpellE>coeff</span>.</span></b>
1636to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1637mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>10</span></b>.
1638This will select 10 fixed position points across the pattern between the limits
1639located in constant log(TOF) steps; this puts more points at the short TOF end
1640of the pattern where the background is changing most rapidly. Return to <b
1641style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1642mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>
1643and do <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'>Peak
1645Fitting/<span class=SpellE>Peakfit</span></span></b>; this should give a better
1646fit to the background.</p>
1647
1648<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1649 id="Picture_x0020_51" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:468pt;
1650 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1651 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image067.png"
1652  o:title=""/>
1653</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1654src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image068.png"
1655v:shapes="Picture_x0020_51"><![endif]></span></p>
1656
1657<h2>Step 2. Add more peaks to be fitted</h2>
1658
1659<p class=MsoNormal>Now zoom in on the right hand end of the pattern and select
1660every unmarked peak you can see. Be sure the zoom button is off and you can use
1661the &lt; &gt; buttons to shift the pattern left or right. It is essential to
1662include as many peaks as possible because including them forces the background
1663to its “true” level and thus giving each peak its true shape. The high Q end of
1664my pattern looked like</p>
1665
1666<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1667 id="Picture_x0020_52" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
1668 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1669 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image069.png"
1670  o:title=""/>
1671</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1672src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image070.png"
1673v:shapes="Picture_x0020_52"><![endif]></span></p>
1674
1675<p class=MsoNormal>When I was done; I had 130 peaks. Do <b style='mso-bidi-font-weight:
1676normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1677minor-latin;mso-hansi-theme-font:minor-latin'>Peak fitting/<span class=SpellE>Peakfit</span></span></b>;
1678all peaks should fit in a few seconds and the background line should drop a
1679bit.</p>
1680
1681<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1682 id="Picture_x0020_53" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468pt;
1683 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1684 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image071.png"
1685  o:title=""/>
1686</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1687src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image072.png"
1688v:shapes="Picture_x0020_53"><![endif]></span></p>
1689
1690<p class=MsoNormal>I’ve dragged the difference curve up so you can see it.
1691Notice that it is mostly from position errors; so set the refine boxes for
1692position (<span class=SpellE>i.e</span> pick a box, pick the <b
1693style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1694mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
1695column heading &amp; press <b style='mso-bidi-font-weight:normal'><span
1696style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1697mso-hansi-theme-font:minor-latin'>y</span></b>). Repeat <b style='mso-bidi-font-weight:
1698normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1699minor-latin;mso-hansi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>Peakfit</span></span></b>;
1700the fit will improve. On the console listing before the peak listing the
1701residuals are shown; <span class=SpellE>Rwp</span> ~13%</p>
1702
1703<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1704 id="Picture_x0020_54" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt;
1705 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1706 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image071.png"
1707  o:title=""/>
1708</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1709src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image072.png"
1710v:shapes="Picture_x0020_54"><![endif]></span></p>
1711
1712<p class=MsoNormal>You might want to save the project at this point; do <b
1713style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1714mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>File/Save
1715project</span></b> from the main GSAS-II data tree window.</p>
1716
1717<h2>Step 3. Refine profile coefficients</h2>
1718
1719<p class=MsoNormal>In this step you will be selecting some profile coefficients
1720(alpha to sig-q) for refinement, doing peak fits and hopefully improving the
1721fit to the profile. Occasionally the refinement will diverge or fail; use the <b
1722style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1723mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak
1724fitting/Undo</span></b> command immediately to recover. The Background,
1725Instrument Parameters and Peak List values will all be restored. Select <b
1726style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1727mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
1728Parameters</span></b> from the GSAS-II data tree; the data window will show</p>
1729
1730<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1731 id="Picture_x0020_55" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:383.25pt;
1732 height:405pt;visibility:visible;mso-wrap-style:square'>
1733 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image073.png"
1734  o:title=""/>
1735</v:shape><![endif]--><![if !vml]><img border=0 width=511 height=540
1736src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image073.png"
1737v:shapes="Picture_x0020_55"><![endif]></span></p>
1738
1739<p class=MsoNormal>You should realize that alpha largely affects the sharpness
1740of the leading TOF edge of each peak; larger values mean sharper front edges. Beta
1741terms affect the trailing TOF edge in the same way. Sig terms affect the
1742Gaussian shape component of the peak profiles; larger values result in broader
1743peaks. The coefficients describe the alpha, beta and sig values as follows:</p>
1744
1745<p class=MsoNormal><!--[if gte msEquation 12]><m:oMath><i style='mso-bidi-font-style:
1746 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
1747    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1748   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1749   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSub><m:sSubPr><span
1750     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1751     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1752     normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1753     normal'><span style='font-family:"Cambria Math",serif'><m:r>&#945;</m:r></span></i></m:e><m:sub><i
1754     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
1755   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
1756style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1757"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1758top:6.0pt;mso-text-raise:-6.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1759EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1760 type="#_x0000_t75" style='width:48pt;height:19.5pt'>
1761 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image074.png"
1762  o:title="" chromakey="white"/>
1763</v:shape><![endif]--><![if !vml]><img width=64 height=26
1764src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image075.png"
1765v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
1766style='mso-spacerun:yes'>     </span><!--[if gte msEquation 12]><m:oMath><i
1767 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
1768   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1769   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1770   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1771   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1772   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
1773 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
1774    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1775   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1776   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSub><m:sSubPr><span
1777     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1778     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1779     normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1780     normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1781     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>1</m:r></span></i></m:sub></m:sSub></m:num><m:den><m:sSup><m:sSupPr><span
1782     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1783     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1784     normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1785     normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1786     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
1787 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
1788    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1789   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1790   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSub><m:sSubPr><span
1791     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1792     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1793     normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1794     normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1795     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
1796     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1797     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1798     normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1799     normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1800     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
1801style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1802"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1803top:7.0pt;mso-text-raise:-7.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1804EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1805 type="#_x0000_t75" style='width:123pt;height:24pt'>
1806 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image076.png"
1807  o:title="" chromakey="white"/>
1808</v:shape><![endif]--><![if !vml]><img width=164 height=32
1809src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image077.png"
1810v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
1811style='mso-spacerun:yes'> </span><!--[if gte msEquation 12]><m:oMath><m:sSup><m:sSupPr><span
1812   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1813   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1814   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1815   normal'><span style='font-family:"Cambria Math",serif'><m:r><span
1816    style='mso-spacerun:yes'>  </span><span style='mso-spacerun:yes'> </span><span
1817    style='mso-spacerun:yes'>   </span></m:r><m:r>&#963;</m:r></span></i></m:e><m:sup><i
1818   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
1819 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>=</m:r></span></i><m:sSubSup><m:sSubSupPr><span
1820   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1821   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1822   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1823   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1824   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
1825   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
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>1</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><m:sSup><m:sSupPr><span
1833   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1834   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1835   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1836   normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1837   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
1838 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>+</m:r></span></i><m:sSubSup><m:sSubSupPr><span
1839   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1840   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1841   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1842   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1843   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
1844   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
1845   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1846   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1847   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1848   normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1849   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
1850 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
1851    m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1852   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1853   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><m:sSubSup><m:sSubSupPr><span
1854     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1855     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1856     normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i
1857     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
1858     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
1859     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
1860     style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1861     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1862     normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1863     normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1864     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
1865style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1866"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1867top:7.0pt;mso-text-raise:-7.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1868EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1869 type="#_x0000_t75" style='width:183pt;height:25.5pt'>
1870 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image078.png"
1871  o:title="" chromakey="white"/>
1872</v:shape><![endif]--><![if !vml]><img width=244 height=34
1873src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image079.png"
1874v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
1875
1876<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1877
1878<p class=MsoNormal>The refinable coefficients are: alpha (&#945;<sub>0</sub>),
1879beta-0 (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
1880   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1881   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1882   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1883   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1884   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
1885style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1886"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1887top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1888EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1889 type="#_x0000_t75" style='width:12pt;height:14.25pt'>
1890 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image080.png"
1891  o:title="" chromakey="white"/>
1892</v:shape><![endif]--><![if !vml]><img width=16 height=19
1893src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image081.png"
1894v:shapes="_x0000_i1025"><![endif]></span><![endif]>), beta-1 (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
1895   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1896   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1897   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1898   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1899   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
1900style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1901"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1902top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1903EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1904 type="#_x0000_t75" style='width:12pt;height:14.25pt'>
1905 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image082.png"
1906  o:title="" chromakey="white"/>
1907</v:shape><![endif]--><![if !vml]><img width=16 height=19
1908src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image083.png"
1909v:shapes="_x0000_i1025"><![endif]></span><![endif]>), beta-q (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
1910   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1911   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1912   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
1913   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#946;</m:r></span></i></m:e><m:sub><i
1914   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
1915style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1916"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1917top:4.5pt;mso-text-raise:-4.5pt;mso-ansi-language:EN-US;mso-fareast-language:
1918EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1919 type="#_x0000_t75" style='width:12pt;height:15.75pt'>
1920 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image084.png"
1921  o:title="" chromakey="white"/>
1922</v:shape><![endif]--><![if !vml]><img width=16 height=21
1923src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image085.png"
1924v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-0 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1925   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1926   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1927   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1928   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1929   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
1930   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
1931style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1932"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1933top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1934EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1935 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
1936 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image086.png"
1937  o:title="" chromakey="white"/>
1938</v:shape><![endif]--><![if !vml]><img width=18 height=19
1939src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image087.png"
1940v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-1 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1941   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1942   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1943   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1944   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1945   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
1946   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
1947style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1948"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1949top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1950EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1951 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
1952 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image088.png"
1953  o:title="" chromakey="white"/>
1954</v:shape><![endif]--><![if !vml]><img width=18 height=19
1955src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image089.png"
1956v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-2 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1957   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1958   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1959   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1960   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1961   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
1962   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
1963style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1964"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1965top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1966EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1967 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
1968 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image090.png"
1969  o:title="" chromakey="white"/>
1970</v:shape><![endif]--><![if !vml]><img width=18 height=19
1971src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image091.png"
1972v:shapes="_x0000_i1025"><![endif]></span><![endif]>) and sig-q (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
1973   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1974   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1975   normal'><m:ctrlPr></m:ctrlPr></span></m:sSubSupPr><m:e><i style='mso-bidi-font-style:
1976   normal'><span style='font-family:"Cambria Math",serif'><m:r>&#963;</m:r></span></i></m:e><m:sub><i
1977   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
1978   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
1979style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1980"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1981top:4.5pt;mso-text-raise:-4.5pt;mso-ansi-language:EN-US;mso-fareast-language:
1982EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1983 type="#_x0000_t75" style='width:13.5pt;height:15.75pt'>
1984 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image092.png"
1985  o:title="" chromakey="white"/>
1986</v:shape><![endif]--><![if !vml]><img width=18 height=21
1987src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image093.png"
1988v:shapes="_x0000_i1025"><![endif]></span><![endif]>). Some of the values given
1989above are probably not appropriate; looking at the difference curve it appears
1990that the peak width is most in error. Refine <b style='mso-bidi-font-weight:
1991normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1992minor-latin;mso-hansi-theme-font:minor-latin'>sig-1</span></b> and <b
1993style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1994mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>sig-2</span></b>.
1995Remember to go back to <b style='mso-bidi-font-weight:normal'><span
1996style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1997mso-hansi-theme-font:minor-latin'>Peak List</span></b> to do the fitting. My <span
1998class=SpellE>Rwp</span> improved to 7.17% and the new coefficients looked like</p>
1999
2000<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2001 id="Picture_x0020_56" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:383.25pt;
2002 height:405pt;visibility:visible;mso-wrap-style:square'>
2003 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image094.png"
2004  o:title=""/>
2005</v:shape><![endif]--><![if !vml]><img border=0 width=511 height=540
2006src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image094.png"
2007v:shapes="Picture_x0020_56"><![endif]></span></p>
2008
2009<p class=MsoNormal>After adding <b style='mso-bidi-font-weight:normal'><span
2010style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2011mso-hansi-theme-font:minor-latin'>sig-0</span></b> and <b style='mso-bidi-font-weight:
2012normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2013minor-latin;mso-hansi-theme-font:minor-latin'>sig-q</span></b> to the
2014refinement, my residual improved slightly to <span class=SpellE>Rwp</span>=6.05%.
2015A zoom view of some peaks around TOF~20000µs</p>
2016
2017<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2018 id="Picture_x0020_57" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:468pt;
2019 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2020 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image095.png"
2021  o:title=""/>
2022</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
2023src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image096.png"
2024v:shapes="Picture_x0020_57"><![endif]></span></p>
2025
2026<p class=MsoNormal>Suggests that the beta terms are too large, i.e. the
2027trailing edges are calculating too sharp compared to the data. In two steps
2028first add <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2029mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>beta-0</span></b>
2030to the refinement and then second add <b style='mso-bidi-font-weight:normal'><span
2031style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2032mso-hansi-theme-font:minor-latin'>beta-1</span></b>. The two refinements
2033improve the fit (<span class=SpellE>Rwp</span>=5.6% after the 1<sup>st</sup>
2034step and <span class=SpellE>Rwp</span>=5.4% after the 2<sup>nd</sup>). The
2035resulting coefficients are</p>
2036
2037<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2038 id="Picture_x0020_58" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:383.25pt;
2039 height:405pt;visibility:visible;mso-wrap-style:square'>
2040 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image097.png"
2041  o:title=""/>
2042</v:shape><![endif]--><![if !vml]><img border=0 width=511 height=540
2043src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image097.png"
2044v:shapes="Picture_x0020_58"><![endif]></span></p>
2045
2046<p class=MsoNormal>And the fit in the above region is now much better.</p>
2047
2048<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2049 id="Picture_x0020_59" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
2050 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2051 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image098.png"
2052  o:title=""/>
2053</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
2054src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image099.png"
2055v:shapes="Picture_x0020_59"><![endif]></span></p>
2056
2057<p class=MsoNormal>The principal errors now seem to be on the front edge of the
2058peaks. After adding <b style='mso-bidi-font-weight:normal'><span
2059style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2060mso-hansi-theme-font:minor-latin'>alpha</span></b> to the refinement, I got <span
2061class=SpellE>Rwp</span>=4.45% and the difference curve is almost flat.</p>
2062
2063<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2064 id="Picture_x0020_60" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:468pt;
2065 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2066 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image100.png"
2067  o:title=""/>
2068</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
2069src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image101.png"
2070v:shapes="Picture_x0020_60"><![endif]></span></p>
2071
2072<p class=MsoNormal>The coefficients are</p>
2073
2074<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2075 id="Picture_x0020_62" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:383.25pt;
2076 height:405pt;visibility:visible;mso-wrap-style:square'>
2077 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image102.png"
2078  o:title=""/>
2079</v:shape><![endif]--><![if !vml]><img border=0 width=511 height=540
2080src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image102.png"
2081v:shapes="Picture_x0020_62"><![endif]></span></p>
2082
2083<p class=MsoNormal>As this represents a very good fit to the profile, it would
2084be useful to save the project (do <b style='mso-bidi-font-weight:normal'><span
2085style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2086mso-hansi-theme-font:minor-latin'>File/Save project</span></b> from the main
2087GSAS-II data tree menu) and make a new instrument file (do <b style='mso-bidi-font-weight:
2088normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2089minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Save profile</span></b>
2090from the Instrument Parameters menu; you can overwrite the existing one). I did
2091try to refine beta-q; that gave a failed refinement. However, the material used
2092for the calibration (SRM 660b La10B6) does have some sample broadening. As this
2093almost always shows up as a Lorentzian contribution to the peak profiles one
2094can accommodate it by refining <b style='mso-bidi-font-weight:normal'><span
2095style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2096mso-hansi-theme-font:minor-latin'>X</span></b> and <b style='mso-bidi-font-weight:
2097normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2098minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>. After refining them
2099I get a substantial improvement <span class=SpellE>Rwp</span>=3.24% and there
2100are considerable changes in the other coefficients because they no longer have
2101to compensate for the missing Lorentzian component. Their values then represent
2102the instrument contribution to the profile.</p>
2103
2104<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2105 id="Picture_x0020_63" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:383.25pt;
2106 height:405pt;visibility:visible;mso-wrap-style:square'>
2107 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image103.png"
2108  o:title=""/>
2109</v:shape><![endif]--><![if !vml]><img border=0 width=511 height=540
2110src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image103.png"
2111v:shapes="Picture_x0020_63"><![endif]></span></p>
2112
2113<p class=MsoNormal>The profile fit is almost perfect</p>
2114
2115<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2116 id="Picture_x0020_64" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;
2117 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2118 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image104.png"
2119  o:title=""/>
2120</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
2121src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image105.png"
2122v:shapes="Picture_x0020_64"><![endif]></span></p>
2123
2124<p class=MsoNormal>I’ve switched back to a q plot and positioned the difference
2125curve to be about zero.</p>
2126
2127<h2>Step 4. Check diffractometer constants </h2>
2128
2129<p class=MsoNormal>Since these calibration fits for profile coefficients varied
2130the peak positions, a final check on the diffractometer constants is needed. To
2131do this, the new peak positions need to be loaded into the <b style='mso-bidi-font-weight:
2132normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2133minor-latin;mso-hansi-theme-font:minor-latin'>Index Peak List</span></b> (do <b
2134style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2135mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Load/Reload</span></b>
2136in that menu). Notice that the Index peaks are no longer indexed. In <b
2137style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2138mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Unit Cells
2139List</span></b>, press the <b style='mso-bidi-font-weight:normal'><span
2140style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2141mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b>
2142button; this will index the lines. The go to <b style='mso-bidi-font-weight:
2143normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2144minor-latin;mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b>
2145and uncheck all the profile coefficient <b style='mso-bidi-font-weight:normal'><span
2146style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2147mso-hansi-theme-font:minor-latin'>Refine?</span></b> <span class=GramE>boxes</span>;
2148then check all the coefficients (<span class=SpellE><b style='mso-bidi-font-weight:
2149normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2150minor-latin;mso-hansi-theme-font:minor-latin'>difC</span></b></span>, <span
2151class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2152"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2153minor-latin;mso-bidi-theme-font:minor-latin'>difB</span></b></span>, <span
2154class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2155"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2156minor-latin'>difA</span></b></span> &amp; <b style='mso-bidi-font-weight:normal'><span
2157style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2158mso-hansi-theme-font:minor-latin'>Zero</span></b>). Do <b style='mso-bidi-font-weight:
2159normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2160minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>.
2161The agreement shows some deviations at very short d-spacing that weren’t
2162evident in the initial calibration.</p>
2163
2164<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2165 id="Picture_x0020_65" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:468pt;
2166 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2167 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image106.png"
2168  o:title=""/>
2169</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
2170src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image107.png"
2171v:shapes="Picture_x0020_65"><![endif]></span></p>
2172
2173<p class=MsoNormal>The fit now is better apart from a few stragglers at low d-<span
2174class=SpellE>spacings</span>. <span class=GramE>These</span> are very weak
2175peaks whose position was poorly determined. Almost all the rest are within a
21761TOF bin width around zero. Save the project <b style='mso-bidi-font-weight:
2177normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2178minor-latin;mso-hansi-theme-font:minor-latin'>(File/Save project</span></b> in
2179the main GSAS-II data tree menu).</p>
2180
2181<h2>Step 5. Make instrument parameter file</h2>
2182
2183<p class=MsoNormal>We now have a fully calibrated instrument with
2184diffractometer coefficients and profile coefficients. Uncheck all refinement
2185boxes and set <b style='mso-bidi-font-weight:normal'><span style='font-family:
2186"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2187minor-latin'>X</span></b> and <b style='mso-bidi-font-weight:normal'><span
2188style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2189mso-hansi-theme-font:minor-latin'>Y</span></b> back to zero. You should have</p>
2190
2191<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2192 id="Picture_x0020_66" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:383.25pt;
2193 height:405pt;visibility:visible;mso-wrap-style:square'>
2194 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image108.png"
2195  o:title=""/>
2196</v:shape><![endif]--><![if !vml]><img border=0 width=511 height=540
2197src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image108.png"
2198v:shapes="Picture_x0020_66"><![endif]></span></p>
2199
2200<p class=MsoNormal>This removes from the instrument parameters any sample
2201broadening effects and thus the remaining parameters are only dependent on the
2202instrument. To make an instrument parameter file do <b style='mso-bidi-font-weight:
2203normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2204minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Save profile</span></b>;
2205choose a suitable name expressing the particular instrument configuration used
2206in collecting the calibration data. I named it <b style='mso-bidi-font-weight:
2207normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2208minor-latin;mso-hansi-theme-font:minor-latin'>POWGEN_1066.instprm</span></b>
2209(with the default extension) to reflect the wavelength band used to collect it
2210on POWGEN. This completes this tutorial.</p>
2211
2212<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2213
2214</div>
2215
2216</body>
2217
2218</html>
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