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Timestamp:
Sep 11, 2017 12:09:04 PM (4 years ago)
Author:
vondreele
Message:

update to 2 frame

Location:
Tutorials/TOF Calibration
Files:
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  • Tutorials/TOF Calibration/Calibration of a TOF powder diffractometer.htm

    r2390 r3064  
    2424 <o:DocumentProperties>
    2525  <o:Author>Von Dreele</o:Author>
    26   <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>7</o:Revision>
    28   <o:TotalTime>676</o:TotalTime>
     26  <o:LastAuthor>vondreele</o:LastAuthor>
     27  <o:Revision>8</o:Revision>
     28  <o:TotalTime>845</o:TotalTime>
    2929  <o:Created>2015-02-12T20:52:00Z</o:Created>
    30   <o:LastSaved>2016-07-28T18:55:00Z</o:LastSaved>
    31   <o:Pages>1</o:Pages>
    32   <o:Words>2181</o:Words>
    33   <o:Characters>12437</o:Characters>
     30  <o:LastSaved>2017-09-11T17:07:00Z</o:LastSaved>
     31  <o:Pages>29</o:Pages>
     32  <o:Words>2110</o:Words>
     33  <o:Characters>12030</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    35   <o:Lines>103</o:Lines>
    36   <o:Paragraphs>29</o:Paragraphs>
    37   <o:CharactersWithSpaces>14589</o:CharactersWithSpaces>
     35  <o:Lines>100</o:Lines>
     36  <o:Paragraphs>28</o:Paragraphs>
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    3838  <o:Version>16.00</o:Version>
    3939 </o:DocumentProperties>
     
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    11481155<p class=MsoNormal>In this tutorial, data collected on the SNS instrument
    11491156POWGEN, are used. The calibration process will use the fitted positions of all
    1150 visible peaks in a pattern of NIST SRM 660b La<sup>11</sup>B<sub>6</sub>
    1151 (a=4.15689Å) obtained in a multiple single peak fit. The positions will be
    1152 compared to those expected from the known lattice parameters to establish the
    1153 diffractometer constants (<span class=SpellE>difC</span>, <span class=SpellE>difA</span>,
    1154 <span class=SpellE>difB</span> and Zero) used for calculating TOF peak
    1155 positions from d-<span class=SpellE>spacings</span>. For the second part of
    1156 this tutorial, the suite of peaks will be extended to include every visible
    1157 peak in the pattern and the peak fitting will include the various profile
    1158 coefficients thus fully describing the instrument contribution to the peak
    1159 profiles. Note that menu entries and user input are shown in bold face below as
    1160 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1161 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1162 Calibri;mso-bidi-theme-font:minor-latin'>Help/About GSAS-II</span></b>, which
    1163 lists first the name of the menu (here <b style='mso-bidi-font-weight:normal'><span
    1164 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1165 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     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:
    11661172minor-latin'>Help</span></b>) and second the name of the entry in the menu
    11671173(here <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1168 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1169 Calibri;mso-bidi-theme-font:minor-latin'>About GSAS-II</span></b>).</p>
     1174mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1175minor-latin'>About GSAS-II</span></b>).</p>
    11701176
    11711177<p class=MsoNormal>If you have not done so already, <u><span style='color:#0070C0'><a
     
    11861192depend on your OS. Change the search directory to <b style='mso-bidi-font-weight:
    11871193normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1188 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1189 mso-bidi-theme-font:minor-latin'>TOF Calibration/data</span></b> and then
    1190 select the file <b style='mso-bidi-font-weight:normal'><span style='font-family:
     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:
    11911202"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1192 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>PG3_17541.gsa</span></b>
    1193 and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1194 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1195 Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>.<span
    1196 style='mso-no-proof:yes'> A window will appear “</span><b style='mso-bidi-font-weight:
    1197 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1198 minor-latin;mso-hansi-theme-font:minor-latin;mso-no-proof:yes'>Is this the file
    1199 you want?</span></b><span style='mso-no-proof:yes'>”. Press </span><b
     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
    12001208style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    12011209mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-no-proof:
    1202 yes'>Yes</span></b><span style='mso-no-proof:yes'>. The file selection dialog will
    1203 reappear; select the </span><b style='mso-bidi-font-weight:normal'><span
    1204 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1205 mso-hansi-theme-font:minor-latin;mso-no-proof:yes'>PGHR_60-2015A.prm</span></b><span
    1206 style='mso-no-proof:yes'> file. It contains the POWGEN instrument parameters
    1207 provided along with the data; this file is in the old GSAS iparm file format
    1208 and does not include all the instrument parameters used by GSAS-II. This is
    1209 what we will be improving in this tutorial.<o:p></o:p></span></p>
     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>
    12101215
    12111216<p class=MsoNormal><span style='mso-no-proof:yes'><o:p>&nbsp;</o:p></span></p>
     
    12311236 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
    12321237 <o:lock v:ext="edit" aspectratio="t"/>
    1233 </v:shapetype><v:shape id="Picture_x0020_15" o:spid="_x0000_i1057" type="#_x0000_t75"
    1234  style='width:300pt;height:187.5pt;visibility:visible;mso-wrap-style:square'>
    1235  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image001.png"
    1236   o:title=""/>
    1237 </v:shape><![endif]--><![if !vml]><img border=0 width=400 height=250
    1238 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image001.png"
    1239 v:shapes="Picture_x0020_15"><![endif]></span></p>
     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>
    12401245
    12411246<p class=MsoNormal>At this point the data tree window will have several entries
    1242 and the powder pattern will appear. Although it is not necessary in this case,
    1243 you may wish to change the limits (green &amp; red vertical dashed lines). If
    1244 so select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1245 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1246 minor-latin'>Limits</span></b> item in the GSASII Data tree under <b
    1247 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1248 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
    1249 PG3_17541.gsa Bank 1</span></b> and set them as appropriate (usually due to
    1250 unusable data at the ends of the pattern).</p>
    1251 
    1252 <p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
    1253 style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_16"
    1254  o:spid="_x0000_i1056" type="#_x0000_t75" style='width:468.75pt;height:402pt;
    1255  visibility:visible;mso-wrap-style:square'>
    1256  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image002.png"
    1257   o:title=""/>
    1258 </v:shape><![endif]--><![if !vml]><img border=0 width=625 height=536
    1259 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image003.png"
    1260 v:shapes="Picture_x0020_16"><![endif]></span></b><span
     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
    12611265style='mso-spacerun:yes'> </span><b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
    12621266
     
    12781282
    12791283<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1280  id="Picture_x0020_17" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:466.5pt;
    1281  height:399.75pt;visibility:visible;mso-wrap-style:square'>
    1282  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image004.png"
    1283   o:title=""/>
    1284 </v:shape><![endif]--><![if !vml]><img border=0 width=622 height=533
    1285 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image005.png"
    1286 v:shapes="Picture_x0020_17"><![endif]></span></p>
     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>
    12871291
    12881292<p class=MsoNormal>However, it can fail by selecting a peak multiple times if
     
    12911295be eliminated by placing the cursor on the vertical blue line and pressing the
    12921296right mouse button; the line should vanish and the entry in the table deleted.
    1293 Notice that the position for the highest TOF peak is misplaced. You can shift
    1294 it by placing the cursor on the blue line and with the left mouse button down,
    1295 drag the line to match the peak top (zooming in before can help). If you want
    1296 you can add more of the unpicked lines to the list (I didn’t). To do this
    1297 (zooming in helps) place the cursor on a data point at the top of a peak and
    1298 press the left mouse button. It is easiest to proceed from right to left so the
    1299 tool tip stays out of the way as you work. For any of these operations the zoom
    1300 buttons at the bottom left of the plot window must be turned off (NB: one is
    1301 turned on in the above plot).</p>
     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>
    13021306
    13031307<h2>Step 3: Fit peaks</h2>
     
    13061310style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13071311mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak
    1308 Fitting/<span class=SpellE>Peakfit</span></span></b> menu item in the <b
    1309 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1310 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>
    1311 data window. GSAS-II will ask for a project name before continuing, enter a
    1312 name (I chose <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1313 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1314 minor-latin'>calibrate</span></b>). The project file (<span class=SpellE><b
    1315 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1316 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>calibrate.gpx</span></b></span>)
    1317 will be written into your local directory selected in the File Dialog; then the
     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
    13181320refinement will proceed. The resulting plot will look like (I keyed ‘<b
    13191321style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     
    13251327
    13261328<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1327  id="Picture_x0020_4" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:525pt;
    1328  height:450pt;visibility:visible;mso-wrap-style:square'>
    1329  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image006.png"
    1330   o:title=""/>
    1331 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1332 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image006.png"
    1333 v:shapes="Picture_x0020_4"><![endif]></span></p>
     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>
    13341336
    13351337<p class=MsoNormal>The fit to the background can be improved by adding more
     
    13551357
    13561358<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1357  id="Picture_x0020_5" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:525pt;
    1358  height:450pt;visibility:visible;mso-wrap-style:square'>
    1359  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image007.png"
    1360   o:title=""/>
    1361 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1362 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image007.png"
    1363 v:shapes="Picture_x0020_5"><![endif]></span></p>
     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>
    13641366
    13651367<h2>Step 4: Setup for calibration</h2>
     
    13771379
    13781380<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1379  id="Picture_x0020_6" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:367.5pt;
    1380  height:225pt;visibility:visible;mso-wrap-style:square'>
    1381  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image008.png"
    1382   o:title=""/>
    1383 </v:shape><![endif]--><![if !vml]><img border=0 width=490 height=300
    1384 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image008.png"
    1385 v:shapes="Picture_x0020_6"><![endif]></span></p>
     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>
    13861388
    13871389<p class=MsoNormal>Next, select the <b style='mso-bidi-font-weight:normal'><span
     
    14051407
    14061408<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1407  id="Picture_x0020_7" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:546pt;
    1408  height:184.5pt;visibility:visible;mso-wrap-style:square'>
    1409  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image009.png"
    1410   o:title=""/>
    1411 </v:shape><![endif]--><![if !vml]><img border=0 width=728 height=246
    1412 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image009.png"
    1413 v:shapes="Picture_x0020_7"><![endif]></span></p>
     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>
    14141416
    14151417<p class=MsoNormal>Press the <b style='mso-bidi-font-weight:normal'><span
     
    14211423
    14221424<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1423  id="Picture_x0020_23" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:560.25pt;
    1424  height:450pt;visibility:visible;mso-wrap-style:square'>
    1425  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image010.png"
    1426   o:title=""/>
    1427 </v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
    1428 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image010.png"
    1429 v:shapes="Picture_x0020_23"><![endif]></span></p>
     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>
    14301432
    14311433<p class=MsoNormal>The Index Peak List window now shows <span class=SpellE>hkl</span>
     
    14331435
    14341436<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1435  id="Picture_x0020_24" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:367.5pt;
    1436  height:225pt;visibility:visible;mso-wrap-style:square'>
    1437  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image011.png"
    1438   o:title=""/>
    1439 </v:shape><![endif]--><![if !vml]><img border=0 width=490 height=300
    1440 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image011.png"
    1441 v:shapes="Picture_x0020_24"><![endif]></span></p>
     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>
    14421444
    14431445<p class=MsoNormal>The calibration set up is now complete.</p>
     
    14711473mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
    14721474 id="_x0000_i1025" type="#_x0000_t75" style='width:2in;height:18.75pt'>
    1473  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image027.png"
     1475 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image042.png"
    14741476  o:title="" chromakey="white"/>
    14751477</v:shape><![endif]--><![if !vml]><img width=192 height=25
    1476 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image028.png"
     1478src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image043.png"
    14771479v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    14781480
     
    14851487
    14861488<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1487  id="Picture_x0020_10" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:411pt;
    1488  height:220.5pt;visibility:visible;mso-wrap-style:square'>
    1489  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image014.png"
    1490   o:title=""/>
    1491 </v:shape><![endif]--><![if !vml]><img border=0 width=548 height=294
    1492 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image014.png"
    1493 v:shapes="Picture_x0020_10"><![endif]></span></p>
     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>
    14941496
    14951497<p class=MsoNormal>And the plot will show the corresponding function curves </p>
    14961498
    14971499<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1498  id="Picture_x0020_26" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:560.25pt;
    1499  height:450pt;visibility:visible;mso-wrap-style:square'>
    1500  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image015.png"
    1501   o:title=""/>
    1502 </v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
    1503 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image015.png"
    1504 v:shapes="Picture_x0020_26"><![endif]></span></p>
     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>
    15051507
    15061508<p class=MsoNormal>Although a previous calibration gave values for <span
     
    15161518
    15171519<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1518  id="Picture_x0020_12" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:560.25pt;
    1519  height:450pt;visibility:visible;mso-wrap-style:square'>
    1520  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image016.png"
    1521   o:title=""/>
    1522 </v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
    1523 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image016.png"
    1524 v:shapes="Picture_x0020_12"><![endif]></span></p>
    1525 
    1526 <p class=MsoNormal>It is obvious we have one very bad data point at a short
    1527 d-spacing. Use the mouse cursor to determine its position (<b style='mso-bidi-font-weight:
    1528 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1529 minor-latin;mso-hansi-theme-font:minor-latin'>7205.47</span></b>) so we can
    1530 find it in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1531 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1532 minor-latin'>Index Peak List</span></b>. Select that data item from the tree.
    1533 The bad point is at the bottom of the table; uncheck the <b style='mso-bidi-font-weight:
    1534 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1535 minor-latin;mso-hansi-theme-font:minor-latin'>use</span></b> box for it. Go
    1536 back to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1537 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
    1538 Parameters</span></b> and repeat <b style='mso-bidi-font-weight:normal'><span
    1539 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1540 mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>; the plot
    1541 will look a lot better.</p>
    1542 
    1543 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1544  id="Picture_x0020_13" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:560.25pt;
    1545  height:450pt;visibility:visible;mso-wrap-style:square'>
    1546  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image017.png"
    1547   o:title=""/>
    1548 </v:shape><![endif]--><![if !vml]><img border=0 width=747 height=600
    1549 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image017.png"
    1550 v:shapes="Picture_x0020_13"><![endif]></span></p>
     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>
    15511542
    15521543<p class=MsoNormal>What is shown is the discrepancy between observed and
     
    15581549the fit by including the <span class=SpellE><b style='mso-bidi-font-weight:
    15591550normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1560 minor-latin;mso-hansi-theme-font:minor-latin'>difA</span></b></span> parameter;
    1561 select it and repeat <b style='mso-bidi-font-weight:normal'><span
     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
    15621557style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15631558mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>. The fit is
     
    15651560
    15661561<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1567  id="Picture_x0020_35" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:525pt;
    1568  height:450pt;visibility:visible;mso-wrap-style:square'>
    1569  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image018.png"
    1570   o:title=""/>
    1571 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1572 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image018.png"
    1573 v:shapes="Picture_x0020_35"><![endif]></span></p>
    1574 
    1575 <p class=MsoNormal>One might get some improvement by refining Zero. I got the f<span
    1576 style='mso-no-proof:yes'>ollowing new parameters<o:p></o:p></span></p>
    1577 
    1578 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1579  id="Picture_x0020_36" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:411pt;
    1580  height:203.25pt;visibility:visible;mso-wrap-style:square'>
    1581  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image019.png"
    1582   o:title=""/>
    1583 </v:shape><![endif]--><![if !vml]><img border=0 width=548 height=271
    1584 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image019.png"
    1585 v:shapes="Picture_x0020_36"><![endif]></span></p>
    1586 
    1587 <p class=MsoNormal>The fitted values are clearly within one half TOF bin of
    1588 zero.</p>
    1589 
    1590 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1591  id="Picture_x0020_33" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
    1592  height:450pt;visibility:visible;mso-wrap-style:square'>
    1593  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image020.png"
    1594   o:title=""/>
    1595 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1596 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image020.png"
    1597 v:shapes="Picture_x0020_33"><![endif]></span></p>
     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>
    15981594
    15991595<p class=MsoNormal>As these values have now been established, uncheck all their
    1600 refinement boxes. These new instrument parameters can be saved for later use;
    1601 select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1602 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Save
    1603 profile
    1604 </span></b> from the menu. A file name is requested (no extension);
    1605 this file can be used in place of the old GSAS instrument parameter file when
    1606 reading new data for this instrument. This ends the first part of this tutorial
    1607 exercise; you may save the project if you wish, select <b style='mso-bidi-font-weight:
    1608 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1609 minor-latin;mso-hansi-theme-font:minor-latin'>File/Save project</span></b> from
    1610 the GSAS-II data tree window. Notice that we did not establish values for the
    1611 instrument profile coefficients (alpha, beta &amp; sig terms). These will be
    1612 established in the second part of the tutorial.</p>
     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>
    16131603
    16141604<h1>Part II. Determine the instrument profile coefficients</h1>
     
    16281618
    16291619<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1630  id="Picture_x0020_18" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:402pt;
     1620 id="Picture_x0020_18" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:402pt;
    16311621 height:160.5pt;visibility:visible;mso-wrap-style:square'>
    16321622 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image021.png"
     
    16571647
    16581648<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1659  id="Picture_x0020_19" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
    1660  height:450pt;visibility:visible;mso-wrap-style:square'>
    1661  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image022.png"
    1662   o:title=""/>
    1663 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1664 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image022.png"
    1665 v:shapes="Picture_x0020_19"><![endif]></span></p>
     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>
    16661656
    16671657<h2>Step 2. Add more peaks to be fitted</h2>
     
    16751665
    16761666<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1677  id="Picture_x0020_20" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
    1678  height:450pt;visibility:visible;mso-wrap-style:square'>
    1679  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image023.png"
    1680   o:title=""/>
    1681 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1682 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image023.png"
    1683 v:shapes="Picture_x0020_20"><![endif]></span></p>
    1684 
    1685 <p class=MsoNormal>When I was done; I had 128 peaks. Do <b style='mso-bidi-font-weight:
     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:
    16861676normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    16871677minor-latin;mso-hansi-theme-font:minor-latin'>Peak fitting/<span class=SpellE>Peakfit</span></span></b>;
     
    16901680
    16911681<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1692  id="Picture_x0020_21" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;
    1693  height:450pt;visibility:visible;mso-wrap-style:square'>
    1694  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image024.png"
    1695   o:title=""/>
    1696 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1697 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image024.png"
    1698 v:shapes="Picture_x0020_21"><![endif]></span></p>
     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>
    16991689
    17001690<p class=MsoNormal>I’ve dragged the difference curve up so you can see it.
     
    17091699minor-latin;mso-hansi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>Peakfit</span></span></b>;
    17101700the fit will improve. On the console listing before the peak listing the
    1711 residuals are shown; <span class=SpellE>Rwp</span> ~10.0%</p>
    1712 
    1713 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1714  id="Picture_x0020_22" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
    1715  height:450pt;visibility:visible;mso-wrap-style:square'>
    1716  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image025.png"
    1717   o:title=""/>
    1718 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1719 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image025.png"
    1720 v:shapes="Picture_x0020_22"><![endif]></span></p>
     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>
    17211711
    17221712<p class=MsoNormal>You might want to save the project at this point; do <b
     
    17391729
    17401730<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1741  id="Picture_x0020_37" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:411pt;
    1742  height:203.25pt;visibility:visible;mso-wrap-style:square'>
    1743  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image026.png"
    1744   o:title=""/>
    1745 </v:shape><![endif]--><![if !vml]><img border=0 width=548 height=271
    1746 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image026.png"
    1747 v:shapes="Picture_x0020_37"><![endif]></span></p>
     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>
    17481738
    17491739<p class=MsoNormal>You should realize that alpha largely affects the sharpness
    1750 of the leading TOF edge of each peak; larger values mean sharper front edges.
    1751 Beta terms affect the trailing TOF edge in the same way. Sig terms affect the
     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
    17521742Gaussian shape component of the peak profiles; larger values result in broader
    17531743peaks. The coefficients describe the alpha, beta and sig values as follows:</p>
     
    17691759EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    17701760 type="#_x0000_t75" style='width:48pt;height:19.5pt'>
    1771  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image029.png"
     1761 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image074.png"
    17721762  o:title="" chromakey="white"/>
    17731763</v:shape><![endif]--><![if !vml]><img width=64 height=26
    1774 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image030.png"
     1764src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image075.png"
    17751765v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    17761766style='mso-spacerun:yes'>     </span><!--[if gte msEquation 12]><m:oMath><i
     
    18141804EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    18151805 type="#_x0000_t75" style='width:123pt;height:24pt'>
    1816  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image031.png"
     1806 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image076.png"
    18171807  o:title="" chromakey="white"/>
    18181808</v:shape><![endif]--><![if !vml]><img width=164 height=32
    1819 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image032.png"
     1809src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image077.png"
    18201810v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    18211811style='mso-spacerun:yes'> </span><!--[if gte msEquation 12]><m:oMath><m:sSup><m:sSupPr><span
     
    18241814   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
    18251815   normal'><span style='font-family:"Cambria Math",serif'><m:r><span
    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
     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
    18281818   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
    18291819 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>=</m:r></span></i><m:sSubSup><m:sSubSupPr><span
     
    18781868EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    18791869 type="#_x0000_t75" style='width:183pt;height:25.5pt'>
    1880  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image033.png"
     1870 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image078.png"
    18811871  o:title="" chromakey="white"/>
    18821872</v:shape><![endif]--><![if !vml]><img width=244 height=34
    1883 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image034.png"
     1873src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image079.png"
    18841874v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    18851875
     
    18981888EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    18991889 type="#_x0000_t75" style='width:12pt;height:14.25pt'>
    1900  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image035.png"
     1890 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image080.png"
    19011891  o:title="" chromakey="white"/>
    19021892</v:shape><![endif]--><![if !vml]><img width=16 height=19
    1903 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image036.png"
     1893src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image081.png"
    19041894v:shapes="_x0000_i1025"><![endif]></span><![endif]>), beta-1 (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
    19051895   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    19131903EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    19141904 type="#_x0000_t75" style='width:12pt;height:14.25pt'>
    1915  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image037.png"
     1905 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image082.png"
    19161906  o:title="" chromakey="white"/>
    19171907</v:shape><![endif]--><![if !vml]><img width=16 height=19
    1918 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image038.png"
     1908src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image083.png"
    19191909v:shapes="_x0000_i1025"><![endif]></span><![endif]>), beta-q (<!--[if gte msEquation 12]><m:oMath><m:sSub><m:sSubPr><span
    19201910   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    19281918EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    19291919 type="#_x0000_t75" style='width:12pt;height:15.75pt'>
    1930  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image039.png"
     1920 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image084.png"
    19311921  o:title="" chromakey="white"/>
    19321922</v:shape><![endif]--><![if !vml]><img width=16 height=21
    1933 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image040.png"
     1923src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image085.png"
    19341924v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-0 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    19351925   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    19441934EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    19451935 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
    1946  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image041.png"
     1936 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image086.png"
    19471937  o:title="" chromakey="white"/>
    19481938</v:shape><![endif]--><![if !vml]><img width=18 height=19
    1949 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image042.png"
     1939src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image087.png"
    19501940v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-1 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    19511941   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    19601950EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    19611951 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
    1962  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image043.png"
     1952 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image088.png"
    19631953  o:title="" chromakey="white"/>
    19641954</v:shape><![endif]--><![if !vml]><img width=18 height=19
    1965 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image044.png"
     1955src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image089.png"
    19661956v:shapes="_x0000_i1025"><![endif]></span><![endif]>), sig-2 (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    19671957   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    19761966EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    19771967 type="#_x0000_t75" style='width:13.5pt;height:14.25pt'>
    1978  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image045.png"
     1968 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image090.png"
    19791969  o:title="" chromakey="white"/>
    19801970</v:shape><![endif]--><![if !vml]><img width=18 height=19
    1981 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image046.png"
     1971src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image091.png"
    19821972v:shapes="_x0000_i1025"><![endif]></span><![endif]>) and sig-q (<!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    19831973   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    19921982EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    19931983 type="#_x0000_t75" style='width:13.5pt;height:15.75pt'>
    1994  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image058.png"
     1984 <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image092.png"
    19951985  o:title="" chromakey="white"/>
    19961986</v:shape><![endif]--><![if !vml]><img width=18 height=21
    1997 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image059.png"
     1987src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image093.png"
    19981988v:shapes="_x0000_i1025"><![endif]></span><![endif]>). Some of the values given
    19991989above are probably not appropriate; looking at the difference curve it appears
     
    20061996style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20071997mso-hansi-theme-font:minor-latin'>Peak List</span></b> to do the fitting. My <span
    2008 class=SpellE>Rwp</span> improved to 7.32% and the new coefficients looked like</p>
    2009 
    2010 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2011  id="Picture_x0020_38" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:411pt;
    2012  height:220.5pt;visibility:visible;mso-wrap-style:square'>
    2013  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image047.png"
    2014   o:title=""/>
    2015 </v:shape><![endif]--><![if !vml]><img border=0 width=548 height=294
    2016 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image047.png"
    2017 v:shapes="Picture_x0020_38"><![endif]></span></p>
     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>
    20182008
    20192009<p class=MsoNormal>After adding <b style='mso-bidi-font-weight:normal'><span
     
    20222012normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    20232013minor-latin;mso-hansi-theme-font:minor-latin'>sig-q</span></b> to the
    2024 refinement, my residual improved slightly to <span class=SpellE>Rwp</span>=6.9%.
     2014refinement, my residual improved slightly to <span class=SpellE>Rwp</span>=6.05%.
    20252015A zoom view of some peaks around TOF~20000µs</p>
    20262016
    20272017<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2028  id="Picture_x0020_25" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
    2029  height:450pt;visibility:visible;mso-wrap-style:square'>
    2030  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image048.png"
    2031   o:title=""/>
    2032 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    2033 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image048.png"
    2034 v:shapes="Picture_x0020_25"><![endif]></span></p>
     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>
    20352025
    20362026<p class=MsoNormal>Suggests that the beta terms are too large, i.e. the
     
    20412031style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20422032mso-hansi-theme-font:minor-latin'>beta-1</span></b>. The two refinements
    2043 improve the fit (<span class=SpellE>Rwp</span>=6.23% after the 1<sup>st</sup>
    2044 step and <span class=SpellE>Rwp</span>=5.50% after the 2<sup>nd</sup>). The
     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
    20452035resulting coefficients are</p>
    20462036
    20472037<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2048  id="Picture_x0020_39" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:411pt;
    2049  height:220.5pt;visibility:visible;mso-wrap-style:square'>
    2050  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image049.png"
    2051   o:title=""/>
    2052 </v:shape><![endif]--><![if !vml]><img border=0 width=548 height=294
    2053 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image049.png"
    2054 v:shapes="Picture_x0020_39"><![endif]></span></p>
     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>
    20552045
    20562046<p class=MsoNormal>And the fit in the above region is now much better.</p>
    20572047
    20582048<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2059  id="Picture_x0020_27" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
    2060  height:450pt;visibility:visible;mso-wrap-style:square'>
    2061  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image050.png"
    2062   o:title=""/>
    2063 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    2064 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image050.png"
    2065 v:shapes="Picture_x0020_27"><![endif]></span></p>
     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>
    20662056
    20672057<p class=MsoNormal>The principal errors now seem to be on the front edge of the
     
    20692059style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20702060mso-hansi-theme-font:minor-latin'>alpha</span></b> to the refinement, I got <span
    2071 class=SpellE>Rwp</span>=4.35% and the difference curve is almost flat.</p>
    2072 
    2073 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2074  id="Picture_x0020_28" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
    2075  height:450pt;visibility:visible;mso-wrap-style:square'>
    2076  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image051.png"
    2077   o:title=""/>
    2078 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    2079 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image051.png"
    2080 v:shapes="Picture_x0020_28"><![endif]></span></p>
     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>
    20812071
    20822072<p class=MsoNormal>The coefficients are</p>
    20832073
    20842074<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2085  id="Picture_x0020_40" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:411pt;
    2086  height:220.5pt;visibility:visible;mso-wrap-style:square'>
    2087  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image052.png"
    2088   o:title=""/>
    2089 </v:shape><![endif]--><![if !vml]><img border=0 width=548 height=294
    2090 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image052.png"
    2091 v:shapes="Picture_x0020_40"><![endif]></span></p>
     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>
    20922082
    20932083<p class=MsoNormal>As this represents a very good fit to the profile, it would
     
    21132103
    21142104<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2115  id="Picture_x0020_41" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:411pt;
    2116  height:220.5pt;visibility:visible;mso-wrap-style:square'>
    2117  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image053.png"
    2118   o:title=""/>
    2119 </v:shape><![endif]--><![if !vml]><img border=0 width=548 height=294
    2120 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image053.png"
    2121 v:shapes="Picture_x0020_41"><![endif]></span></p>
     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>
    21222112
    21232113<p class=MsoNormal>The profile fit is almost perfect</p>
    21242114
    21252115<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2126  id="Picture_x0020_31" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
    2127  height:450pt;visibility:visible;mso-wrap-style:square'>
    2128  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image054.png"
    2129   o:title=""/>
    2130 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    2131 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image054.png"
    2132 v:shapes="Picture_x0020_31"><![endif]></span></p>
     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>
    21332123
    21342124<p class=MsoNormal>I’ve switched back to a q plot and positioned the difference
     
    21552145and uncheck all the profile coefficient <b style='mso-bidi-font-weight:normal'><span
    21562146style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2157 mso-hansi-theme-font:minor-latin'>Refine?</span></b> boxes; then check those
    2158 you varied at the beginning of the tutorial (<span class=SpellE><b
    2159 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2160 mso-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
    2162 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2163 mso-hansi-theme-font:minor-latin'>difA</span></b></span> &amp; <b
    2164 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2165 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Zero</span></b>).
    2166 Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2167 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>.
     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>.
    21682161The agreement shows some deviations at very short d-spacing that weren’t
    21692162evident in the initial calibration.</p>
    21702163
    21712164<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2172  id="Picture_x0020_42" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt;
    2173  height:450pt;visibility:visible;mso-wrap-style:square'>
    2174  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image055.png"
    2175   o:title=""/>
    2176 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    2177 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image055.png"
    2178 v:shapes="Picture_x0020_42"><![endif]></span></p>
    2179 
    2180 <p class=MsoNormal>You will need to add the <span class=SpellE><b
    2181 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2182 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>difB</span></b></span>
    2183 parameter to the fit. Check the box and repeat <b style='mso-bidi-font-weight:
     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:
    21842177normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2185 minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Calibrate</span></b>.
    2186 The fit now is better apart from a few stragglers at low d-<span class=SpellE>spacings</span></p>
    2187 
    2188 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2189  id="Picture_x0020_43" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
    2190  height:450pt;visibility:visible;mso-wrap-style:square'>
    2191  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image056.png"
    2192   o:title=""/>
    2193 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    2194 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image056.png"
    2195 v:shapes="Picture_x0020_43"><![endif]></span></p>
    2196 
    2197 <p class=MsoNormal>These are very weak peaks whose position was poorly
    2198 determined. Almost all the rest are within a 1TOF bin width around zero. Save
    2199 the project <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2200 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2201 minor-latin'>(File/Save project</span></b> in the main GSAS-II data tree menu).</p>
     2178minor-latin;mso-hansi-theme-font:minor-latin'>(File/Save project</span></b> in
     2179the main GSAS-II data tree menu).</p>
    22022180
    22032181<h2>Step 5. Make instrument parameter file</h2>
     
    22122190
    22132191<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2214  id="Picture_x0020_45" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:411pt;
    2215  height:203.25pt;visibility:visible;mso-wrap-style:square'>
    2216  <v:imagedata src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image057.png"
    2217   o:title=""/>
    2218 </v:shape><![endif]--><![if !vml]><img border=0 width=548 height=271
    2219 src="Calibration%20of%20a%20TOF%20powder%20diffractometer_files/image057.png"
    2220 v:shapes="Picture_x0020_45"><![endif]></span></p>
     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>
    22212199
    22222200<p class=MsoNormal>This removes from the instrument parameters any sample
  • Tutorials/TOF Calibration/Calibration of a TOF powder diffractometer_files/filelist.xml

    r2390 r3064  
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