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Timestamp:
Jul 28, 2016 2:18:10 PM (5 years ago)
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vondreele
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Tutorials/TOF Calibration
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  • Tutorials/TOF Calibration/Calibration of a TOF powder diffractometer.htm

    r1745 r2390  
    2525  <o:Author>Von Dreele</o:Author>
    2626  <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>5</o:Revision>
    28   <o:TotalTime>673</o:TotalTime>
     27  <o:Revision>7</o:Revision>
     28  <o:TotalTime>676</o:TotalTime>
    2929  <o:Created>2015-02-12T20:52:00Z</o:Created>
    30   <o:LastSaved>2015-03-20T13:39:00Z</o:LastSaved>
     30  <o:LastSaved>2016-07-28T18:55:00Z</o:LastSaved>
    3131  <o:Pages>1</o:Pages>
    32   <o:Words>2182</o:Words>
    33   <o:Characters>12442</o:Characters>
     32  <o:Words>2181</o:Words>
     33  <o:Characters>12437</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    3535  <o:Lines>103</o:Lines>
    3636  <o:Paragraphs>29</o:Paragraphs>
    37   <o:CharactersWithSpaces>14595</o:CharactersWithSpaces>
    38   <o:Version>15.00</o:Version>
     37  <o:CharactersWithSpaces>14589</o:CharactersWithSpaces>
     38  <o:Version>16.00</o:Version>
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    11381148<p class=MsoNormal>In this tutorial, data collected on the SNS instrument
    11391149POWGEN, are used. The calibration process will use the fitted positions of all
    1140 visible peaks in a pattern of NIST SRM 660b La<sup>10</sup>B<sub>6</sub>
     1150visible peaks in a pattern of NIST SRM 660b La<sup>11</sup>B<sub>6</sub>
    11411151(a=4.15689Å) obtained in a multiple single peak fit. The positions will be
    11421152compared to those expected from the known lattice parameters to establish the
     
    11771187normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    11781188minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1179 mso-bidi-theme-font:minor-latin'>/exercises/TOF Calibration</span></b> and then
     1189mso-bidi-theme-font:minor-latin'>TOF Calibration/data</span></b> and then
    11801190select the file <b style='mso-bidi-font-weight:normal'><span style='font-family:
    11811191"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     
    11901200style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    11911201mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-no-proof:
    1192 yes'>Yes</span></b><span style='mso-no-proof:yes'>. The file selection dialog
    1193 will reappear; select the </span><b style='mso-bidi-font-weight:normal'><span
     1202yes'>Yes</span></b><span style='mso-no-proof:yes'>. The file selection dialog will
     1203reappear; select the </span><b style='mso-bidi-font-weight:normal'><span
    11941204style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    11951205mso-hansi-theme-font:minor-latin;mso-no-proof:yes'>PGHR_60-2015A.prm</span></b><span
    11961206style='mso-no-proof:yes'> file. It contains the POWGEN instrument parameters
    11971207provided along with the data; this file is in the old GSAS iparm file format
    1198 and does not include all the instrument parameters used by GSAS-II. This is what
    1199 we will be improving in this tutorial.<o:p></o:p></span></p>
     1208and does not include all the instrument parameters used by GSAS-II. This is
     1209what we will be improving in this tutorial.<o:p></o:p></span></p>
    12001210
    12011211<p class=MsoNormal><span style='mso-no-proof:yes'><o:p>&nbsp;</o:p></span></p>
     
    14611471mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
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    1463  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image012.png"
     1473 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image027.png"
    14641474  o:title="" chromakey="white"/>
    14651475</v:shape><![endif]--><![if !vml]><img width=192 height=25
    1466 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image013.png"
     1476src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image028.png"
    14671477v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    14681478
     
    15001510mso-hansi-theme-font:minor-latin'>difC</span></b></span><b style='mso-bidi-font-weight:
    15011511normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1502 minor-latin;mso-hansi-theme-font:minor-latin'> <span class=GramE>Refine</span></span></b>?
    1503 <span class=GramE>box</span> and do <b style='mso-bidi-font-weight:normal'><span
    1504 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1505 mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>; the plot
    1506 will show the result of the calibration</p>
     1512minor-latin;mso-hansi-theme-font:minor-latin'> Refine</span></b>? box and do <b
     1513style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1514mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>;
     1515the plot will show the result of the calibration</p>
    15071516
    15081517<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    15221531"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    15231532minor-latin'>Index Peak List</span></b>. Select that data item from the tree.
    1524 The bad point is at the bottom of the table; uncheck the <span class=SpellE><b
    1525 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1526 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>use</span></b></span>
    1527 box for it. Go back to <b style='mso-bidi-font-weight:normal'><span
    1528 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1529 mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> and repeat <b
    1530 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1531 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>;
    1532 the plot will look a lot better.</p>
     1533The bad point is at the bottom of the table; uncheck the <b style='mso-bidi-font-weight:
     1534normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1535minor-latin;mso-hansi-theme-font:minor-latin'>use</span></b> box for it. Go
     1536back to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1537mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
     1538Parameters</span></b> and repeat <b style='mso-bidi-font-weight:normal'><span
     1539style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1540mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>; the plot
     1541will look a lot better.</p>
    15331542
    15341543<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    16351644style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16361645mso-hansi-theme-font:minor-latin'>No. <span class=SpellE>coeff</span>.</span></b>
    1637 <span class=GramE>to</span> <b style='mso-bidi-font-weight:normal'><span
    1638 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1639 mso-hansi-theme-font:minor-latin'>10</span></b>. This will select 10 fixed
    1640 position points across the pattern between the limits located in constant <span
    1641 class=GramE>log(</span>TOF) steps; this puts more points at the short TOF end
     1646to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1647mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>10</span></b>.
     1648This will select 10 fixed position points across the pattern between the limits
     1649located in constant log(TOF) steps; this puts more points at the short TOF end
    16421650of the pattern where the background is changing most rapidly. Return to <b
    16431651style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     
    17411749<p class=MsoNormal>You should realize that alpha largely affects the sharpness
    17421750of the leading TOF edge of each peak; larger values mean sharper front edges.
    1743 Beta terms affect the trailing TOF edge in the same way. Sig terms affect the Gaussian
    1744 shape component of the peak profiles; larger values result in broader peaks.
    1745 The coefficients describe the alpha, beta and sig values as follows:</p>
     1751Beta terms affect the trailing TOF edge in the same way. Sig terms affect the
     1752Gaussian shape component of the peak profiles; larger values result in broader
     1753peaks. The coefficients describe the alpha, beta and sig values as follows:</p>
    17461754
    17471755<p class=MsoNormal><!--[if gte msEquation 12]><m:oMath><i style='mso-bidi-font-style:
     
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    17651773</v:shape><![endif]--><![if !vml]><img width=64 height=26
    1766 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image028.png"
     1774src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image030.png"
    17671775v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    17681776style='mso-spacerun:yes'>     </span><!--[if gte msEquation 12]><m:oMath><i
     
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    18071815 type="#_x0000_t75" style='width:123pt;height:24pt'>
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    18101818</v:shape><![endif]--><![if !vml]><img width=164 height=32
    1811 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image030.png"
     1819src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image032.png"
    18121820v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    18131821style='mso-spacerun:yes'> </span><!--[if gte msEquation 12]><m:oMath><m:sSup><m:sSupPr><span
     
    18161824   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
    18171825   normal'><span style='font-family:"Cambria Math",serif'><m:r><span
    1818     style='mso-spacerun:yes'>     </span><span
    1819     style='mso-spacerun:yes'> </span></m:r><m:r>&#963;</m:r></span></i></m:e><m:sup><i
     1826    style='mso-spacerun:yes'>   </span><span style='mso-spacerun:yes'> </span><span
     1827    style='mso-spacerun:yes'>  </span></m:r><m:r>&#963;</m:r></span></i></m:e><m:sup><i
    18201828   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
    18211829 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>=</m:r></span></i><m:sSubSup><m:sSubSupPr><span
     
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    18741882</v:shape><![endif]--><![if !vml]><img width=244 height=34
    1875 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image032.png"
     1883src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image034.png"
    18761884v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    18771885
     
    18901898EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    18911899 type="#_x0000_t75" style='width:12pt;height:14.25pt'>
    1892  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image033.png"
     1900 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image035.png"
    18931901  o:title="" chromakey="white"/>
    18941902</v:shape><![endif]--><![if !vml]><img width=16 height=19
    1895 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image034.png"
     1903src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image036.png"
    18961904v:shapes="_x0000_i1025"><![endif]></span><![endif]>), beta-1 (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
    18971905   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    19051913EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    19061914 type="#_x0000_t75" style='width:12pt;height:14.25pt'>
    1907  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image035.png"
     1915 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image037.png"
    19081916  o:title="" chromakey="white"/>
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    1910 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image036.png"
     1918src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image038.png"
    19111919v:shapes="_x0000_i1025"><![endif]></span><![endif]>), beta-q (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
    19121920   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    19201928EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    19211929 type="#_x0000_t75" style='width:12pt;height:15.75pt'>
    1922  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image037.png"
     1930 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image039.png"
    19231931  o:title="" chromakey="white"/>
    19241932</v:shape><![endif]--><![if !vml]><img width=16 height=21
    1925 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image038.png"
     1933src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image040.png"
    19261934v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-0 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    19271935   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    19361944EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    19371945 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
    1938  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image039.png"
     1946 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image041.png"
    19391947  o:title="" chromakey="white"/>
    19401948</v:shape><![endif]--><![if !vml]><img width=18 height=19
    1941 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image040.png"
     1949src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image042.png"
    19421950v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-1 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    19431951   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    19521960EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    19531961 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
    1954  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image041.png"
     1962 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image043.png"
    19551963  o:title="" chromakey="white"/>
    19561964</v:shape><![endif]--><![if !vml]><img width=18 height=19
    1957 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image042.png"
     1965src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image044.png"
    19581966v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-2 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    19591967   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    19681976EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    19691977 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
    1970  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image043.png"
     1978 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image045.png"
    19711979  o:title="" chromakey="white"/>
    19721980</v:shape><![endif]--><![if !vml]><img width=18 height=19
    1973 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image044.png"
     1981src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image046.png"
    19741982v:shapes="_x0000_i1025"><![endif]></span><![endif]>) and sig-q (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    19751983   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    19841992EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    19851993 type="#_x0000_t75" style='width:13.5pt;height:15.75pt'>
    1986  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image045.png"
     1994 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image058.png"
    19871995  o:title="" chromakey="white"/>
    19881996</v:shape><![endif]--><![if !vml]><img width=18 height=21
    1989 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image046.png"
     1997src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image059.png"
    19901998v:shapes="_x0000_i1025"><![endif]></span><![endif]>). Some of the values given
    19911999above are probably not appropriate; looking at the difference curve it appears
     
    20132021mso-hansi-theme-font:minor-latin'>sig-0</span></b> and <b style='mso-bidi-font-weight:
    20142022normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2015 minor-latin;mso-hansi-theme-font:minor-latin'>sig-q</span></b> to the refinement,
    2016 my residual improved slightly to <span class=SpellE>Rwp</span>=6.9%. A zoom
    2017 view of some peaks around TOF~20000µs</p>
     2023minor-latin;mso-hansi-theme-font:minor-latin'>sig-q</span></b> to the
     2024refinement, my residual improved slightly to <span class=SpellE>Rwp</span>=6.9%.
     2025A zoom view of some peaks around TOF~20000µs</p>
    20182026
    20192027<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    21472155and uncheck all the profile coefficient <b style='mso-bidi-font-weight:normal'><span
    21482156style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2149 mso-hansi-theme-font:minor-latin'>Refine?</span></b> <span class=GramE>boxes</span>;
    2150 then check those you varied at the beginning of the tutorial (<span
    2151 class=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:
    2153 minor-latin'>difC</span></b></span>, <span class=SpellE><b style='mso-bidi-font-weight:
    2154 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2155 minor-latin;mso-hansi-theme-font:minor-latin'>difA</span></b></span> &amp; <b
     2157mso-hansi-theme-font:minor-latin'>Refine?</span></b> boxes; then check those
     2158you varied at the beginning of the tutorial (<span class=SpellE><b
     2159style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2160mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>difC</span></b></span>,
     2161<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     2162style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2163mso-hansi-theme-font:minor-latin'>difA</span></b></span> &amp; <b
    21562164style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21572165mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Zero</span></b>).
  • Tutorials/TOF Calibration/Calibration of a TOF powder diffractometer_files/filelist.xml

    r1745 r2390  
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