source: Tutorials/TOF Calibration/Calibration of a TOF powder diffractometer.htm @ 1651

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414  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
415  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
416  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
417  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
418  <w:LsdException Locked="false" Priority="34" QFormat="true"
419   Name="List Paragraph"/>
420  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
421  <w:LsdException Locked="false" Priority="30" QFormat="true"
422   Name="Intense Quote"/>
423  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
424  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
425  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
426  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
427  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
428  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
429  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
430  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
431  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
432  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
433  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
434  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
435  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
436  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
437  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
438  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
439  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
440  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
441  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
442  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
443  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
444  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
445  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
446  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
447  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
448  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
449  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
450  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
451  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
452  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
453  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
454  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
455  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
456  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
457  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
458  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
459  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
460  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
461  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
462  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
463  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
464  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
465  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
466  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
467  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
468  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
469  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
470  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
471  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
472  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
473  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
474  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
475  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
476  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
477  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
478  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
479  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
480  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
481  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
482  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
483  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
484  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
485  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
486  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
487  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
488  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
489  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
490  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
491  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
492  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
493  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
494  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
495  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
496  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
497  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
498  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
499  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
500  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
501  <w:LsdException Locked="false" Priority="19" QFormat="true"
502   Name="Subtle Emphasis"/>
503  <w:LsdException Locked="false" Priority="21" QFormat="true"
504   Name="Intense Emphasis"/>
505  <w:LsdException Locked="false" Priority="31" QFormat="true"
506   Name="Subtle Reference"/>
507  <w:LsdException Locked="false" Priority="32" QFormat="true"
508   Name="Intense Reference"/>
509  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
510  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
511   UnhideWhenUsed="true" Name="Bibliography"/>
512  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
513   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
514  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
515  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
516  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
517  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
518  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
519  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
520  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
521  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
522  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
523  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
524  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
525  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
526  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
527  <w:LsdException Locked="false" Priority="46"
528   Name="Grid Table 1 Light Accent 1"/>
529  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
530  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
531  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
532  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
533  <w:LsdException Locked="false" Priority="51"
534   Name="Grid Table 6 Colorful Accent 1"/>
535  <w:LsdException Locked="false" Priority="52"
536   Name="Grid Table 7 Colorful Accent 1"/>
537  <w:LsdException Locked="false" Priority="46"
538   Name="Grid Table 1 Light Accent 2"/>
539  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
540  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
541  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
542  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
543  <w:LsdException Locked="false" Priority="51"
544   Name="Grid Table 6 Colorful Accent 2"/>
545  <w:LsdException Locked="false" Priority="52"
546   Name="Grid Table 7 Colorful Accent 2"/>
547  <w:LsdException Locked="false" Priority="46"
548   Name="Grid Table 1 Light Accent 3"/>
549  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
550  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
551  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
552  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
553  <w:LsdException Locked="false" Priority="51"
554   Name="Grid Table 6 Colorful Accent 3"/>
555  <w:LsdException Locked="false" Priority="52"
556   Name="Grid Table 7 Colorful Accent 3"/>
557  <w:LsdException Locked="false" Priority="46"
558   Name="Grid Table 1 Light Accent 4"/>
559  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
560  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
561  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
562  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
563  <w:LsdException Locked="false" Priority="51"
564   Name="Grid Table 6 Colorful Accent 4"/>
565  <w:LsdException Locked="false" Priority="52"
566   Name="Grid Table 7 Colorful Accent 4"/>
567  <w:LsdException Locked="false" Priority="46"
568   Name="Grid Table 1 Light Accent 5"/>
569  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
570  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
571  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
572  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
573  <w:LsdException Locked="false" Priority="51"
574   Name="Grid Table 6 Colorful Accent 5"/>
575  <w:LsdException Locked="false" Priority="52"
576   Name="Grid Table 7 Colorful Accent 5"/>
577  <w:LsdException Locked="false" Priority="46"
578   Name="Grid Table 1 Light Accent 6"/>
579  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
580  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
581  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
582  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
583  <w:LsdException Locked="false" Priority="51"
584   Name="Grid Table 6 Colorful Accent 6"/>
585  <w:LsdException Locked="false" Priority="52"
586   Name="Grid Table 7 Colorful Accent 6"/>
587  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
588  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
589  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
590  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
591  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
592  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
593  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
594  <w:LsdException Locked="false" Priority="46"
595   Name="List Table 1 Light Accent 1"/>
596  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
597  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
598  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
599  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
600  <w:LsdException Locked="false" Priority="51"
601   Name="List Table 6 Colorful Accent 1"/>
602  <w:LsdException Locked="false" Priority="52"
603   Name="List Table 7 Colorful Accent 1"/>
604  <w:LsdException Locked="false" Priority="46"
605   Name="List Table 1 Light Accent 2"/>
606  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
607  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
608  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
609  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
610  <w:LsdException Locked="false" Priority="51"
611   Name="List Table 6 Colorful Accent 2"/>
612  <w:LsdException Locked="false" Priority="52"
613   Name="List Table 7 Colorful Accent 2"/>
614  <w:LsdException Locked="false" Priority="46"
615   Name="List Table 1 Light Accent 3"/>
616  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
617  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
618  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
619  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
620  <w:LsdException Locked="false" Priority="51"
621   Name="List Table 6 Colorful Accent 3"/>
622  <w:LsdException Locked="false" Priority="52"
623   Name="List Table 7 Colorful Accent 3"/>
624  <w:LsdException Locked="false" Priority="46"
625   Name="List Table 1 Light Accent 4"/>
626  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
627  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
628  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
629  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
630  <w:LsdException Locked="false" Priority="51"
631   Name="List Table 6 Colorful Accent 4"/>
632  <w:LsdException Locked="false" Priority="52"
633   Name="List Table 7 Colorful Accent 4"/>
634  <w:LsdException Locked="false" Priority="46"
635   Name="List Table 1 Light Accent 5"/>
636  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
637  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
638  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
639  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
640  <w:LsdException Locked="false" Priority="51"
641   Name="List Table 6 Colorful Accent 5"/>
642  <w:LsdException Locked="false" Priority="52"
643   Name="List Table 7 Colorful Accent 5"/>
644  <w:LsdException Locked="false" Priority="46"
645   Name="List Table 1 Light Accent 6"/>
646  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
647  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
648  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
649  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
650  <w:LsdException Locked="false" Priority="51"
651   Name="List Table 6 Colorful Accent 6"/>
652  <w:LsdException Locked="false" Priority="52"
653   Name="List Table 7 Colorful Accent 6"/>
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1121<body lang=EN-US link=black vlink=purple style='tab-interval:.5in'>
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1123<div class=WordSection1>
1124
1125<p class=MsoNormal><span class=Heading1Char><span style='font-size:24.0pt'>Calibration
1126of a TOF powder diffractometer</span></span><b><span style='font-size:14.0pt;
1127color:#365F91;mso-themecolor:accent1;mso-themeshade:191'><o:p></o:p></span></b></p>
1128
1129<p class=MsoNormal>In this tutorial, data collected on the SNS instrument
1130POWGEN, are used. The calibration process will use the fitted positions of all
1131visible peaks in a pattern of NIST SRM 660b La<sup>10</sup>B<sub>6</sub>
1132(a=4.15689Å) obtained in a multiple single peak fit. The positions will be
1133compared to those expected from the known lattice parameters to establish the
1134diffractometer constants (difC, difA, difB and Zero) used for calculating TOF
1135peak positions from d-spacings. Note that menu entries are listed in bold face
1136below as <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1137mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1138Calibri;mso-bidi-theme-font:minor-latin'>Help/About GSAS-II</span></b>, which
1139lists first the name of the menu (here <b style='mso-bidi-font-weight:normal'><span
1140style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1141mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
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1143(here <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
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1145Calibri;mso-bidi-theme-font:minor-latin'>About GSAS-II</span></b>).</p>
1146
1147<p class=MsoNormal>If you have not done so already, <u><span style='color:#0070C0'><a
1148href="Starting%20GSAS.htm"><span style='color:windowtext;text-decoration:none;
1149text-underline:none'>start GSAS-II</span></a></span></u>.</p>
1150
1151<h2>Step 1: Read in the data file</h2>
1152
1153<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Use the <b
1154style='mso-bidi-font-weight:normal'>Import/Powder data/from GSAS powder data
1155file</b> menu item to read the data file into the current GSAS-II project. </p>
1156
1157<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
1158
1159<p class=MsoNormal>A file selection dialog will be shown; its appearance will
1160depend on your OS. Change the search directory to <b style='mso-bidi-font-weight:
1161normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1162minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1163mso-bidi-theme-font:minor-latin'>/Exercises/TOF Powder Calibration</span></b>
1164and then select the file </p>
1165
1166<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1167style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1168mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1169minor-latin'>PG3_17541.gsa</span></b> and press <b style='mso-bidi-font-weight:
1170normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1171minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1172mso-bidi-theme-font:minor-latin'>Open</span></b>.<span style='mso-no-proof:
1173yes'> A window will appear “</span><b style='mso-bidi-font-weight:normal'><span
1174style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1175mso-hansi-theme-font:minor-latin;mso-no-proof:yes'>Is this the file you want?</span></b><span
1176style='mso-no-proof:yes'>”. Press Yes.<o:p></o:p></span></p>
1177
1178<p class=MsoNormal><span style='mso-no-proof:yes'>The file selection dialog
1179will reappear; select the </span><b style='mso-bidi-font-weight:normal'><span
1180style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1181mso-hansi-theme-font:minor-latin;mso-no-proof:yes'>PGHR_60-2015A.prm</span></b><span
1182style='mso-no-proof:yes'> file. It contains the POWGEN instrument parameters
1183provided along with the data. <o:p></o:p></span></p>
1184
1185<p class=MsoNormal><span style='mso-no-proof:yes'><o:p>&nbsp;</o:p></span></p>
1186
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1198  <v:f eqn="sum @0 0 1"/>
1199  <v:f eqn="prod @6 1 2"/>
1200  <v:f eqn="prod @7 21600 pixelWidth"/>
1201  <v:f eqn="sum @8 21600 0"/>
1202  <v:f eqn="prod @7 21600 pixelHeight"/>
1203  <v:f eqn="sum @10 21600 0"/>
1204 </v:formulas>
1205 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1206 <o:lock v:ext="edit" aspectratio="t"/>
1207</v:shapetype><v:shape id="Picture_x0020_15" o:spid="_x0000_i1041" type="#_x0000_t75"
1208 style='width:300pt;height:187.5pt;visibility:visible;mso-wrap-style:square'>
1209 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image001.png"
1210  o:title=""/>
1211</v:shape><![endif]--><![if !vml]><img border=0 width=400 height=250
1212src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image001.png"
1213v:shapes="Picture_x0020_15"><![endif]></span></p>
1214
1215<p class=MsoNormal>At this point the data tree window will have several entries
1216and the powder pattern will appear. Although it is not necessary in this case,
1217you may wish to change the limits (green &amp; red vertical dashed lines). If
1218so select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1219"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1220minor-latin'>Limits</span></b> item in the GSASII Data tree under <b
1221style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1222mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
1223PG3_17541.gsa Bank 1</span></b> and set them as appropriate (usually due to
1224unusable data at the ends of the pattern).</p>
1225
1226<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1227style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_16"
1228 o:spid="_x0000_i1040" type="#_x0000_t75" style='width:468.75pt;height:402pt;
1229 visibility:visible;mso-wrap-style:square'>
1230 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image002.png"
1231  o:title=""/>
1232</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=536
1233src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image003.png"
1234v:shapes="Picture_x0020_16"><![endif]></span></b><span
1235style='mso-spacerun:yes'> </span><b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
1236
1237<h2><span style='mso-spacerun:yes'> </span>Step 2: Select peaks</h2>
1238
1239<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
1240style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1241mso-hansi-theme-font:minor-latin'>PWDR PG3_17541.gsa Bank 1 </span></b>GSASII
1242Data tree item find the <b style='mso-bidi-font-weight:normal'><span
1243style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1244mso-hansi-theme-font:minor-latin'>Peak List</span></b> entry; it will be empty.
1245Select the menu item <b style='mso-bidi-font-weight:normal'><span
1246style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1247mso-hansi-theme-font:minor-latin'>Peak Fitting/Auto search</span></b> to populate
1248the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1249mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>.
1250This will select almost every peak in the pattern.</p>
1251
1252<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1253 id="Picture_x0020_17" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:466.5pt;
1254 height:399.75pt;visibility:visible;mso-wrap-style:square'>
1255 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image004.png"
1256  o:title=""/>
1257</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=533
1258src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image005.png"
1259v:shapes="Picture_x0020_17"><![endif]></span></p>
1260
1261<p class=MsoNormal>However, it can fail by selecting a peak multiple times if
1262the data is sufficiently noisy. You should check through the list and eliminate
1263any close duplicates (in this instance there didn’t appear to be any). A peak
1264can be eliminated by placing the cursor on the vertical blue line and pressing
1265the right mouse button; the line should vanish and the entry in the table
1266deleted. Notice that the position for the highest TOF peak is misplaced. You
1267can shift it by placing the cursor on the blue line and with the left mouse
1268button down, drag the line to match the peak top (zooming in before can help).
1269If you want you can add more of the unpicked lines to the list (I didn’t). To
1270do this (zooming in helps) place the cursor on a data point at the top of a
1271peak and press the left mouse button. It is easiest to proceed from right to
1272left so the tool tip stays out of the way as you work. For any of these
1273operations the zoom buttons at the bottom left of the plot window must be
1274turned off (NB: one is turned on in the above plot).</p>
1275
1276<h2>Step 3: Fit peaks</h2>
1277
1278<p class=MsoNormal>To do the initial fit to the peaks, select the <b
1279style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1280mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak
1281Fitting/Peakfit</span></b> menu item in the <b style='mso-bidi-font-weight:
1282normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1283minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b> data window.
1284GSAS-II will ask for a project name before continuing, enter a name (I chose <b
1285style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1286mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>calibrate</span></b>).
1287The project file (<b style='mso-bidi-font-weight:normal'><span
1288style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1289mso-hansi-theme-font:minor-latin'>calibrate.gpx</span></b>) will be written
1290into your local directory selected in the File Dialog; then the refinement will
1291proceed. The resulting plot will look like (I keyed ‘<b style='mso-bidi-font-weight:
1292normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1293minor-latin;mso-hansi-theme-font:minor-latin'>s</span></b>’ and ‘<b
1294style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1295mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>q</span></b>’
1296on the plot to get a sqrt(I) vs q plot which spread out the peaks a bit better
1297than a I vs TOF plot).</p>
1298
1299<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1300 id="Picture_x0020_18" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;
1301 height:450pt;visibility:visible;mso-wrap-style:square'>
1302 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image006.png"
1303  o:title=""/>
1304</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1305src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image006.png"
1306v:shapes="Picture_x0020_18"><![endif]></span></p>
1307
1308<p class=MsoNormal>The fit to the background can be improved by adding more
1309terms; I set the number of chebyschev terms to <b style='mso-bidi-font-weight:
1310normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1311minor-latin;mso-hansi-theme-font:minor-latin'>6</span></b>. The peak positions
1312should also be refined; to set them go back to the <b style='mso-bidi-font-weight:
1313normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1314minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b> data window,
1315select one of the items under the 1<sup>st</sup> <b style='mso-bidi-font-weight:
1316normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1317minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b> column, select
1318the “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1319mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>”
1320box (the column will turn blue), then press ‘y. All the position refine boxes
1321will be checked. Then repeat the <b style='mso-bidi-font-weight:normal'><span
1322style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1323mso-hansi-theme-font:minor-latin'>Peak Fitting/Peakfit</span></b> menu item; a
1324new plot will appear with a better fit.</p>
1325
1326<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1327 id="Picture_x0020_19" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
1328 height:450pt;visibility:visible;mso-wrap-style:square'>
1329 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image007.png"
1330  o:title=""/>
1331</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1332src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image007.png"
1333v:shapes="Picture_x0020_19"><![endif]></span></p>
1334
1335<h2>Step 4: Setup for calibration</h2>
1336
1337<p class=MsoNormal>Now that we have a reasonably well fit set of peak
1338positions, we next need to index them with respect to the lattice parameters of
1339the standard. Select the <b style='mso-bidi-font-weight:normal'><span
1340style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1341mso-hansi-theme-font:minor-latin'>Index Peak List</span></b> entry in the
1342GSAS-II Data tree, an empty data window will appear. Populate it by selecting <b
1343style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1344mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Load/Reload</span></b>
1345menu item. The data table will show the positions &amp; intensities along with
13460,0,0 for h,k,l for each one.</p>
1347
1348<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1349 id="Picture_x0020_20" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:367.5pt;
1350 height:225pt;visibility:visible;mso-wrap-style:square'>
1351 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image008.png"
1352  o:title=""/>
1353</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=300
1354src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image008.png"
1355v:shapes="Picture_x0020_20"><![endif]></span></p>
1356
1357<p class=MsoNormal>Next, select the <b style='mso-bidi-font-weight:normal'><span
1358style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1359mso-hansi-theme-font:minor-latin'>Unit Cells List</span></b> from the GSAS-II
1360Data tree. A new window will appear. Change Bravais lattice to <b
1361style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1362mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pm3m</span></b>,
1363select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1364mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>P m 3 m</span></b>
1365for the Space group and enter the lattice parameter (<b style='mso-bidi-font-weight:
1366normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1367minor-latin;mso-hansi-theme-font:minor-latin'>4.15689</span></b>) in the <b
1368style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1369mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Unit cell: a
1370=</span></b> box. The window should look like</p>
1371
1372<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1373 id="Picture_x0020_21" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:546pt;
1374 height:184.5pt;visibility:visible;mso-wrap-style:square'>
1375 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image009.png"
1376  o:title=""/>
1377</v:shape><![endif]--><![if !vml]><img border=0 width=728 height=246
1378src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image009.png"
1379v:shapes="Picture_x0020_21"><![endif]></span></p>
1380
1381<p class=MsoNormal>Press the <b style='mso-bidi-font-weight:normal'><span
1382style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1383mso-hansi-theme-font:minor-latin'>Show hkl positions</span></b> button, the
1384plot should show a suite of red dashed vertical lines giving all the allowed
1385reflection positions which should closely match the blue peak position lines.</p>
1386
1387<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1388 id="Picture_x0020_23" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:560.25pt;
1389 height:450pt;visibility:visible;mso-wrap-style:square'>
1390 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image010.png"
1391  o:title=""/>
1392</v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
1393src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image010.png"
1394v:shapes="Picture_x0020_23"><![endif]></span></p>
1395
1396<p class=MsoNormal>The Index Peak List window now shows hkl values for each
1397entry</p>
1398
1399<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1400 id="Picture_x0020_24" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:367.5pt;
1401 height:225pt;visibility:visible;mso-wrap-style:square'>
1402 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image011.png"
1403  o:title=""/>
1404</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=300
1405src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image011.png"
1406v:shapes="Picture_x0020_24"><![endif]></span></p>
1407
1408<p class=MsoNormal>The calibration set up is now complete.</p>
1409
1410<h2>Step 5: Calibration of diffractometer constants</h2>
1411
1412<p class=MsoNormal>As we now have a set of reflection positions each properly
1413indexed so that the d-spacings are known, we can now determine the
1414diffractometer coefficients (C, A, B and Z) that give TOF from d-spacing
1415according to</p>
1416
1417<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1418
1419<p class=MsoNormal><!--[if gte msEquation 12]><m:oMathPara><m:oMathParaPr><m:jc
1420   m:val="left"/></m:oMathParaPr><m:oMath><i style='mso-bidi-font-style:normal'><span
1421  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
1422    style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1423    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1424    normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
1425    normal'><span style='font-family:"Cambria Math",serif'><m:r>d</m:r></span></i></m:e><m:sup><i
1426    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
1427  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
1428     m:val="skw"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1429    "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1430    mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><i
1431    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
1432    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
1433  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
1434style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1435"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
1436mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
1437 id="_x0000_i1025" type="#_x0000_t75" style='width:2in;height:18.75pt'>
1438 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image012.png"
1439  o:title="" chromakey="white"/>
1440</v:shape><![endif]--><![if !vml]><img width=192 height=25
1441src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image013.png"
1442v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
1443
1444<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1445
1446<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
1447style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1448mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> from the
1449GSAS-II Data tree. The data window will show</p>
1450
1451<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1452 id="Picture_x0020_25" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:411pt;
1453 height:220.5pt;visibility:visible;mso-wrap-style:square'>
1454 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image014.png"
1455  o:title=""/>
1456</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=294
1457src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image014.png"
1458v:shapes="Picture_x0020_25"><![endif]></span></p>
1459
1460<p class=MsoNormal>And the plot will show the corresponding function curves </p>
1461
1462<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1463 id="Picture_x0020_26" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:560.25pt;
1464 height:450pt;visibility:visible;mso-wrap-style:square'>
1465 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image015.png"
1466  o:title=""/>
1467</v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
1468src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image015.png"
1469v:shapes="Picture_x0020_26"><![endif]></span></p>
1470
1471<p class=MsoNormal>Although a previous calibration gave values for difA and
1472Zero, we will start fresh; set them both to zero. Select the <b
1473style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1474mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>difC Refine</span></b>?
1475box and do <b style='mso-bidi-font-weight:normal'><span style='font-family:
1476"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1477minor-latin'>Operations/Calibrate</span></b>; the plot will show the result of
1478the calibration</p>
1479
1480<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1481 id="Picture_x0020_27" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:560.25pt;
1482 height:450pt;visibility:visible;mso-wrap-style:square'>
1483 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image016.png"
1484  o:title=""/>
1485</v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
1486src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image016.png"
1487v:shapes="Picture_x0020_27"><![endif]></span></p>
1488
1489<p class=MsoNormal>It is obvious we have one very bad data point at a short
1490d-spacing. Use the mouse cursor to determine its position (<b style='mso-bidi-font-weight:
1491normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1492minor-latin;mso-hansi-theme-font:minor-latin'>7205.47</span></b>) so we can
1493find it in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1494"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1495minor-latin'>Index Peak List</span></b>. Select that data item from the tree.
1496The bad point is at the bottom of the table; uncheck the <b style='mso-bidi-font-weight:
1497normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1498minor-latin;mso-hansi-theme-font:minor-latin'>use</span></b> box for it. Go
1499back to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1500mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
1501Parameters</span></b> and repeat <b style='mso-bidi-font-weight:normal'><span
1502style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1503mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>; the plot
1504will look a lot better.</p>
1505
1506<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1507 id="Picture_x0020_28" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:560.25pt;
1508 height:450pt;visibility:visible;mso-wrap-style:square'>
1509 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image017.png"
1510  o:title=""/>
1511</v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
1512src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image017.png"
1513v:shapes="Picture_x0020_28"><![endif]></span></p>
1514
1515<p class=MsoNormal>What is shown is the discrepancy between observed and
1516calculated position divided by the position vs d-spacing. The error bars
1517reflect the uncertainty in the fitted peak positions. The red dashed line is
1518obviously zero discrepancy and the blue dashed lines represent the width of a
1519data bin above and below zero (e.g. 2 bins from one blue line to the other) to
1520give you a sense of how significant the discrepancies are. One can improve the
1521fit by including the <b style='mso-bidi-font-weight:normal'><span
1522style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1523mso-hansi-theme-font:minor-latin'>difB</span></b> parameter; select it and
1524repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1525mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>.
1526The fit is much improved.</p>
1527
1528<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1529 id="Picture_x0020_29" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:560.25pt;
1530 height:450pt;visibility:visible;mso-wrap-style:square'>
1531 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image018.png"
1532  o:title=""/>
1533</v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
1534src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image018.png"
1535v:shapes="Picture_x0020_29"><![endif]></span></p>
1536
1537<p class=MsoNormal>Notice that the deviation is largest at the larger
1538d-spacings; select <b style='mso-bidi-font-weight:normal'><span
1539style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1540mso-hansi-theme-font:minor-latin'>difA</span></b> next and calibrate again. The
1541fit is better especially at the large d-spacings.</p>
1542
1543<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1544 id="Picture_x0020_30" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:560.25pt;
1545 height:450pt;visibility:visible;mso-wrap-style:square'>
1546 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image019.png"
1547  o:title=""/>
1548</v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
1549src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image019.png"
1550v:shapes="Picture_x0020_30"><![endif]></span></p>
1551
1552<p class=MsoNormal>Further improvement can be gained by including <b
1553style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1554mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Zero</span></b>.
1555The result is</p>
1556
1557<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1558 id="Picture_x0020_31" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:560.25pt;
1559 height:450pt;visibility:visible;mso-wrap-style:square'>
1560 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image020.png"
1561  o:title=""/>
1562</v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
1563src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image020.png"
1564v:shapes="Picture_x0020_31"><![endif]></span></p>
1565
1566<p class=MsoNormal>with the new parameters</p>
1567
1568<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1569 id="Picture_x0020_32" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:411pt;
1570 height:203.25pt;visibility:visible;mso-wrap-style:square'>
1571 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image021.png"
1572  o:title=""/>
1573</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=271
1574src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image021.png"
1575v:shapes="Picture_x0020_32"><![endif]></span></p>
1576
1577<p class=MsoNormal>These new instrument parameters can be saved for later use;
1578select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1579mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Save
1580profile…</span></b> from the menu. A file name is requested (no extension);
1581this file can be used in place of the old GSAS instrument parameter file when
1582reading new data for this instrument. Notice that we did not establish values
1583for the instrument profile coefficients (alpha, beta &amp; sig terms). These
1584are best set <i style='mso-bidi-font-style:normal'>via</i> Rietveld refinement
1585of a suitable standard (SRM 660b La<sup>10</sup>B<sub>6</sub> is good for
1586this). This ends this tutorial exercise; you may save the project if you wish,
1587select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1588mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>File/Save
1589project</span></b> from the GSAS-II data tree window.</p>
1590
1591</div>
1592
1593</body>
1594
1595</html>
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