Changeset 617


Ignore:
Timestamp:
May 16, 2012 6:47:04 PM (9 years ago)
Author:
vondreele
Message:
 
File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/help/Fit Peaks.htm

    r602 r617  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>13</o:Revision>
    26   <o:TotalTime>238</o:TotalTime>
     25  <o:Revision>14</o:Revision>
     26  <o:TotalTime>251</o:TotalTime>
    2727  <o:Created>2012-05-05T16:28:00Z</o:Created>
    28   <o:LastSaved>2012-05-07T21:46:00Z</o:LastSaved>
     28  <o:LastSaved>2012-05-16T23:47:00Z</o:LastSaved>
    2929  <o:Pages>9</o:Pages>
    30   <o:Words>1789</o:Words>
    31   <o:Characters>10202</o:Characters>
     30  <o:Words>1781</o:Words>
     31  <o:Characters>10154</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
    33   <o:Lines>85</o:Lines>
     33  <o:Lines>84</o:Lines>
    3434  <o:Paragraphs>23</o:Paragraphs>
    35   <o:CharactersWithSpaces>11968</o:CharactersWithSpaces>
     35  <o:CharactersWithSpaces>11912</o:CharactersWithSpaces>
    3636  <o:Version>14.00</o:Version>
    3737 </o:DocumentProperties>
     
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    4647  <w:SpellingState>Clean</w:SpellingState>
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    11151116</style>
    11161117<![endif]--><!--[if gte mso 9]><xml>
    1117  <o:shapedefaults v:ext="edit" spidmax="1026"/>
     1118 <o:shapedefaults v:ext="edit" spidmax="1027"/>
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    11191120 <o:shapelayout v:ext="edit">
     
    11431144the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    11441145mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1145 minor-latin'>Data/Read powder data</span></b> menu item to read the data file into
    1146 the current GSAS-II project. This read option is set to read any of the powder
    1147 data formats (except neutron TOF time map files) defined for GSAS (angles in <span
    1148 class=SpellE>centidegrees</span>). It will also read the <span class=SpellE><b
    1149 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1150 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1151 minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
    1152 class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'>  </span>Change
    1153 the file directory to <b style='mso-bidi-font-weight:normal'><span
    1154 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1155 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Exercises/LaB6</span></b><span
    1156 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1157 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> to find the
    1158 file; you may need to change the file type to <b style='mso-bidi-font-weight:
    1159 normal'>All files (*.*)</b> to find the desired file.</span></p>
     1146minor-latin'>Data/Read powder data</span></b> menu item to read the data file
     1147into the current GSAS-II project. This read option is set to read any of the
     1148powder data formats (except neutron TOF time map files) defined for GSAS
     1149(angles in <span class=SpellE>centidegrees</span>). It will also read the <span
     1150class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1151"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1152minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format
     1153(angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
     1154style='mso-spacerun:yes'>  </span>Change the file directory to <b
     1155style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1156mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1157minor-latin'>Exercises/LaB6</span></b><span style='font-family:"Calibri","sans-serif";
     1158mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1159minor-latin'> to find the file; you may need to change the file type to <b
     1160style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
     1161file.</span></p>
    11601162
    11611163<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
     
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    12301232
    12311233<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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    12341236 <v:imagedata src="Fit%20Peaks_files/image002.png" o:title=""/>
     
    12661268
    12671269<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1268  id="Picture_x0020_4" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:225pt;
    1269  height:120pt;visibility:visible;mso-wrap-style:square'>
     1270 id="_x0000_i1044" type="#_x0000_t75" style='width:225pt;height:120pt;
     1271 visibility:visible;mso-wrap-style:square'>
    12701272 <v:imagedata src="Fit%20Peaks_files/image003.png" o:title=""/>
    12711273</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=160
    1272 src="Fit%20Peaks_files/image003.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
     1274src="Fit%20Peaks_files/image003.png" v:shapes="_x0000_i1044"><![endif]></span></p>
    12731275
    12741276<h2>Step 3: Determine Peak Positions</h2>
     
    12951297style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
    12961298on the Zoom button, <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1297  id="_x0000_i1044" type="#_x0000_t75" style='width:21.75pt;height:18.75pt;
    1298  visibility:visible;mso-wrap-style:square'>
     1299 id="Picture_x0020_4" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:21.75pt;
     1300 height:18.75pt;visibility:visible;mso-wrap-style:square'>
    12991301 <v:imagedata src="Fit%20Peaks_files/image004.jpg" o:title="" croptop="1f"
    13001302  cropbottom="-1f" cropleft="35827f" cropright="19224f"/>
    13011303</v:shape><![endif]--><![if !vml]><img border=0 width=29 height=25
    1302 src="Fit%20Peaks_files/image005.jpg" v:shapes="_x0000_i1044"><![endif]></span>,
     1304src="Fit%20Peaks_files/image005.jpg" v:shapes="Picture_x0020_4"><![endif]></span>,
    13031305then press the left mouse in one corner of the region to be used; holding the
    13041306mouse button down, drag over the region to the opposite corner; a box will be
     
    13111313style='mso-bidi-font-weight:normal'>Important</b>: Click on the Zoom <span
    13121314style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5"
    1313  o:spid="_x0000_i1043" type="#_x0000_t75" style='width:23.25pt;height:20.25pt;
     1315 o:spid="_x0000_i1042" type="#_x0000_t75" style='width:23.25pt;height:20.25pt;
    13141316 visibility:visible;mso-wrap-style:square'>
    13151317 <v:imagedata src="Fit%20Peaks_files/image004.jpg" o:title="" croptop="1f"
     
    13311333<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
    13321334auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
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     1335 o:spid="_x0000_i1041" type="#_x0000_t75" style='width:525pt;height:450pt;
    13341336 visibility:visible;mso-wrap-style:square'>
    13351337 <v:imagedata src="Fit%20Peaks_files/image007.png" o:title=""/>
     
    13451347<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
    13461348auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
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    13481350 visibility:visible;mso-wrap-style:square'>
    13491351 <v:imagedata src="Fit%20Peaks_files/image008.png" o:title=""/>
     
    13951397
    13961398<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1397  id="Picture_x0020_8" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
     1399 id="Picture_x0020_8" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
    13981400 height:450pt;visibility:visible;mso-wrap-style:square'>
    13991401 <v:imagedata src="Fit%20Peaks_files/image009.png" o:title=""/>
     
    14021404
    14031405<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1404  id="Picture_x0020_9" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:401.25pt;
     1406 id="Picture_x0020_9" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:401.25pt;
    14051407 height:262.5pt;visibility:visible;mso-wrap-style:square'>
    14061408 <v:imagedata src="Fit%20Peaks_files/image010.png" o:title=""/>
     
    14111413style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    14121414style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
    1413 add refinement of the peak positions. This can be done by clicking on all the refinement
    1414 flags for the individual peaks or it is possible to set them all at the same
    1415 time using this recipe: </p>
     1415add refinement of the peak positions. This can be done by clicking on all the
     1416refinement flags for the individual peaks or it is possible to set them all at
     1417the same time using this recipe: </p>
    14161418
    14171419<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    14201422style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    14211423class=GramE>single-click</span> on any value in the table to select it, for
    1422 example the first peak position. A black box appears around the value. If the
    1423 field if opened for editing (the box turns to blue), select a different item in
    1424 the table.</p>
     1424example the first peak position. A black box appears around the value. </p>
    14251425
    14261426<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
     
    14561456
    14571457<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1458  id="Picture_x0020_10" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:422.25pt;
     1458 id="Picture_x0020_10" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:422.25pt;
    14591459 height:154.5pt;visibility:visible;mso-wrap-style:square'>
    14601460 <v:imagedata src="Fit%20Peaks_files/image011.png" o:title=""/>
     
    14661466coefficients; ‘+’ marks show the individual values based on the sig &amp; gam
    14671467values for the peaks in Peak List. Select the refine flag checkbox for Gaussian
    1468 U, V, W, and Lorentzian X, Y. </p>
     1468<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1469mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1470minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
     1471style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1472mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>V</span></b>,
     1473<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1474mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1475minor-latin'>W</span></b>, and Lorentzian <b style='mso-bidi-font-weight:normal'><span
     1476style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1477mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>,
     1478<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1479mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1480minor-latin'>Y</span></b>. </p>
    14691481
    14701482<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
     
    14821494
    14831495<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1484  id="Picture_x0020_11" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
     1496 id="Picture_x0020_11" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
    14851497 height:450pt;visibility:visible;mso-wrap-style:square'>
    14861498 <v:imagedata src="Fit%20Peaks_files/image012.png" o:title=""/>
     
    15131525
    15141526<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1515  id="Picture_x0020_12" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:367.5pt;
     1527 id="Picture_x0020_12" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:367.5pt;
    15161528 height:225pt;visibility:visible;mso-wrap-style:square'>
    15171529 <v:imagedata src="Fit%20Peaks_files/image013.png" o:title=""/>
     
    15201532
    15211533<p class=MsoNormal>Note that by default all peaks are selected to be used. You
    1522 may choose to not use a fitted peak (e.g. if suspected as from a contaminant).</p>
     1534may choose to not use a fitted peak (e.g. if suspected it is from a
     1535contaminant).</p>
    15231536
    15241537<h2><span class=GramE>Step 6.</span> Run <span class=SpellE>Autoindexing</span></h2>
     
    15311544
    15321545<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1533  id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:527.25pt;
     1546 id="Picture_x0020_13" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:527.25pt;
    15341547 height:204pt;visibility:visible;mso-wrap-style:square'>
    15351548 <v:imagedata src="Fit%20Peaks_files/image014.png" o:title=""/>
     
    15511564
    15521565<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1553  id="Picture_x0020_14" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:527.25pt;
     1566 id="Picture_x0020_14" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:527.25pt;
    15541567 height:376.5pt;visibility:visible;mso-wrap-style:square'>
    15551568 <v:imagedata src="Fit%20Peaks_files/image015.png" o:title=""/>
     
    15661579dashed red lines. Sliding the cursor over these lines shows a small popup
    15671580window with the indexed <span class=SpellE>hkl</span> for them. Note how the
    1568 first cell in the list (M20=2961.34) with a=5.87864 Å generates very many lines
    1569 with no corresponding peaks</p>
     1581first cell in the list (M20~3000) with a=5.87864 Å generates very many lines
     1582with no corresponding peaks (NB: this solution might not always show up!)</p>
    15701583
    15711584<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1572  id="Picture_x0020_15" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
     1585 id="Picture_x0020_15" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
    15731586 height:450pt;visibility:visible;mso-wrap-style:square'>
    15741587 <v:imagedata src="Fit%20Peaks_files/image016.png" o:title=""/>
     
    15771590style='mso-spacerun:yes'> </span></p>
    15781591
    1579 <p class=MsoNormal><span class=GramE>while</span> the (M20=609.02) cell with
     1592<p class=MsoNormal><span class=GramE>while</span> the (M20~600) cell with
    15801593a=2.93932 Å generates not enough lines to match all the peaks</p>
    15811594
    15821595<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1583  id="Picture_x0020_16" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
     1596 id="Picture_x0020_16" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
    15841597 height:450pt;visibility:visible;mso-wrap-style:square'>
    15851598 <v:imagedata src="Fit%20Peaks_files/image017.png" o:title=""/>
     
    15891602<h2><span class=GramE>Step 8.</span> Select/Refine Cell</h2>
    15901603
    1591 <p class=MsoNormal>Select the cell with M20 = 2961.34 with a = 4.1568 Å. This
     1604<p class=MsoNormal>Select the cell with M20 ~ 2900 with a = 4.1568 Å. This
    15921605indexes all peaks with almost a perfect fit to the peak positions (compare
    15931606dashed red lines to solid blue ones). Import the cell information using the <b
     
    16131626
    16141627<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1615  id="Picture_x0020_17" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:527.25pt;
     1628 id="Picture_x0020_17" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:527.25pt;
    16161629 height:334.5pt;visibility:visible;mso-wrap-style:square'>
    16171630 <v:imagedata src="Fit%20Peaks_files/image018.png" o:title=""/>
     
    16821695
    16831696<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1684  id="Picture_x0020_18" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
     1697 id="Picture_x0020_18" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
    16851698 height:450pt;visibility:visible;mso-wrap-style:square'>
    16861699 <v:imagedata src="Fit%20Peaks_files/image019.png" o:title=""/>
     
    16931706<h2>Step 2 Set limits</h2>
    16941707
    1695 <p class=MsoNormal>Set the limits as 3 and 10.</p>
     1708<p class=MsoNormal>Set the limits as <b style='mso-bidi-font-weight:normal'><span
     1709style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1710mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>3</span></b>
     1711and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1712mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1713minor-latin'>10</span></b>.</p>
    16961714
    16971715<h2>Step 3 Pick peaks</h2>
     
    17021720might be from a second phase? We’ll see later).</p>
    17031721
    1704 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1705  id="Picture_x0020_19" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
    1706  height:450pt;visibility:visible;mso-wrap-style:square'>
     1722<p class=MsoNormal><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_s1026"
     1723 type="#_x0000_t75" style='position:absolute;margin-left:0;margin-top:0;
     1724 width:525pt;height:450pt;z-index:251658240;visibility:visible;
     1725 mso-wrap-style:square;mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;
     1726 mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0;
     1727 mso-position-horizontal:left;mso-position-horizontal-relative:text;
     1728 mso-position-vertical:top;mso-position-vertical-relative:text'>
    17071729 <v:imagedata src="Fit%20Peaks_files/image020.png" o:title=""/>
    1708 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1709 src="Fit%20Peaks_files/image020.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
     1730 <w:wrap type="square"/>
     1731</v:shape><![endif]--><![if !vml]><img width=700 height=600
     1732src="Fit%20Peaks_files/image020.png" align=left hspace=12 v:shapes="Picture_x0020_19"><![endif]><br
     1733clear=all style='mso-special-character:line-break'>
     1734</p>
    17101735
    17111736<h2><span class=GramE>Step 4.</span> Refine peaks</h2>
    17121737
    17131738<p class=MsoNormal>Following the steps above, refine the peaks and the profile
    1714 shape parameters in Instrument parameters. You will be asked for a project file
    1715 name at the first refinement (I used ‘<span class=SpellE>jadarite</span>’). In
    1716 the end my refinement converged at <span class=SpellE>Rwp</span>=13.18% and
    1717 some peaks do show some discrepancy as the sample is more complex than the
    1718 simple U, V, W, X, Y model can accommodate. However, this is good enough to
    1719 proceed.</p>
     1739shape parameters in <b style='mso-bidi-font-weight:normal'><span
     1740style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1741mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>.
     1742You will be asked for a project file name at the first refinement (I used ‘<span
     1743class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1744"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1745minor-latin;mso-bidi-theme-font:minor-latin'>jadarite</span></b></span><b
     1746style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1747mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1748minor-latin'>’</span></b>). In the end my refinement converged at <span
     1749class=SpellE>Rwp</span>=13.18% and some peaks do show some discrepancy as the
     1750sample is more complex than the simple <b style='mso-bidi-font-weight:normal'><span
     1751style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1752mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>,
     1753<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1754mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1755minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:normal'><span
     1756style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1757mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>W</span></b>,
     1758<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1759mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1760minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:normal'><span
     1761style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1762mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Y</span></b>
     1763model can accommodate. However, this is good enough to proceed.</p>
    17201764
    17211765<h2><span class=GramE>Step 5.</span> Prepare Indexing Peak List</h2>
     
    17831827style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    17841828mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make new
    1785 phase</span></b> for the indexed cell (I called it ‘kryptonite’) and set the
    1786 space group in the Phase Data for kryptonite window.</p>
     1829phase</span></b> for the indexed cell (I called it ‘<b style='mso-bidi-font-weight:
     1830normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1831minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>kryptonite’</span></b>)
     1832and set the space group in the <b style='mso-bidi-font-weight:normal'><span
     1833style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1834mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase Data
     1835for kryptonite</span></b> window.</p>
    17871836
    17881837<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    18061855src="Fit%20Peaks_files/image024.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
    18071856
    1808 <p class=MsoNormal>This concludes this exercise. The features of the Phase Data
    1809 window will be presented in other exercises.</p>
     1857<p class=MsoNormal>This concludes this exercise. The features of the <b
     1858style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1859mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1860minor-latin'>Phase Data</span></b> window will be presented in other exercises.</p>
    18101861
    18111862</div>
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