Changeset 2980 for Tutorials


Ignore:
Timestamp:
Aug 9, 2017 12:11:13 PM (6 years ago)
Author:
vondreele
Message:

fix

File:
1 edited

Legend:

Unmodified
Added
Removed

  • Tutorials/FitPeaks/Fit Peaks.htm

    r2653 r2980  
    2222 <o:DocumentProperties>
    2323  <o:Author>Von Dreele</o:Author>
    24   <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>7</o:Revision>
    26   <o:TotalTime>1035</o:TotalTime>
     24  <o:LastAuthor>vondreele</o:LastAuthor>
     25  <o:Revision>10</o:Revision>
     26  <o:TotalTime>1125</o:TotalTime>
    2727  <o:Created>2014-07-21T14:48:00Z</o:Created>
    28   <o:LastSaved>2016-07-28T18:11:00Z</o:LastSaved>
    29   <o:Pages>27</o:Pages>
    30   <o:Words>3023</o:Words>
    31   <o:Characters>17232</o:Characters>
     28  <o:LastSaved>2017-08-09T17:10:00Z</o:LastSaved>
     29  <o:Pages>24</o:Pages>
     30  <o:Words>3016</o:Words>
     31  <o:Characters>17194</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
    3333  <o:Lines>143</o:Lines>
    3434  <o:Paragraphs>40</o:Paragraphs>
    35   <o:CharactersWithSpaces>20215</o:CharactersWithSpaces>
     35  <o:CharactersWithSpaces>20170</o:CharactersWithSpaces>
    3636  <o:Version>16.00</o:Version>
    3737 </o:DocumentProperties>
    … …  
    4545 <w:WordDocument>
    4646  <w:View>Print</w:View>
     47  <w:Zoom>156</w:Zoom>
    4748  <w:SpellingState>Clean</w:SpellingState>
    4849  <w:GrammarState>Clean</w:GrammarState>
    … …  
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    671672        {font-family:Calibri;
    … …  
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    … …  
    14451446        mso-ascii-theme-font:minor-latin;
    14461447        mso-hansi-font-family:Calibri;
    1447         mso-hansi-theme-font:minor-latin;}
     1448        mso-hansi-theme-font:minor-latin;
     1449        mso-bidi-font-family:"Times New Roman";
     1450        mso-bidi-theme-font:minor-bidi;}
    14481451</style>
    14491452<![endif]--><!--[if gte mso 9]><xml>
    … …  
    14741477style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
    14751478the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1476 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1477 Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder
    1478 data file</span></b> menu item to read the data file into the current GSAS-II
    1479 project. This read option is set to read any of the powder data formats defined
    1480 for GSAS (angles in <span class=SpellE>centidegrees</span>, TOF in µsec). Other
    1481 submenu items will read the <span class=SpellE><b style='mso-bidi-font-weight:
    1482 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1483 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1484 mso-bidi-theme-font:minor-latin'>cif</span></b></span> format or the <span
    1485 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1486 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1487 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
     1479mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1480minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
     1481to read the data file into the current GSAS-II project. This read option is set
     1482to read any of the powder data formats defined for GSAS (angles in <span
     1483class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
     1484the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1485style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1486mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
     1487format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1488style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1489mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
    14881490format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
    14891491style='mso-spacerun:yes'>  </span>In those cases, you would change the file
    … …  
    14941496items will read the <span class=SpellE><b style='
    14951497'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1496 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1497 minor-latin'>cif</span></span></b> format or the <span class=SpellE><b
    1498 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1499 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1500 Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles
    1501 in degrees) used by <span class=SpellE>Topas</span>, etc. to see them. Because
    1502 you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
     1498mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></span></b>
     1499format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1500style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1501mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
     1502format (angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see
     1503them. Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
    15031504minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
    15041505style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    … …  
    15271528style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    15281529the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1529 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1530 Calibri;mso-bidi-theme-font:minor-latin'>11bmb_3844.fxye</span></b><span
    1531 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1532 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1530mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1531minor-latin'>11bmb_3844.fxye</span></b><span style='font-family:"Calibri",sans-serif;
     1532mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    15331533minor-latin'> data</span> file in the first dialog and press <b
    15341534style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1535 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1536 Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
    1537 Dialog box asking <b style='mso-bidi-font-weight:normal'><span
    1538 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1539 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1535mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1536minor-latin'>Open</span></b>. There will be a Dialog box asking <b
     1537style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1538mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    15401539minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
    15411540normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1542 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1543 mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
     1541minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>
     1542button to proceed.</p>
    15441543
    15451544<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
    … …  
    15471546style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
    15481547file <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1549 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1550 Calibri;mso-bidi-theme-font:minor-latin'>11bmb_3844.prm</span></b> instrument
    1551 parameter file is automatically selected; it was produced by 11BM-B instrument
    1552 processing software when the corresponding <span class=SpellE><b
    1553 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1554 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1555 Calibri;mso-bidi-theme-font:minor-latin'>fxye</span></b></span> file was
    1556 created from the 12 detector raw data. If absent or the name doesn’t match the
    1557 data file name, a file dialog will appear for you to select the correct
    1558 instrument parameter file.</p>
     1548mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1549minor-latin'>11bmb_3844.prm</span></b> instrument parameter file is
     1550automatically selected; it was produced by 11BM-B instrument processing
     1551software when the corresponding <span class=SpellE><b style='mso-bidi-font-weight:
     1552normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1553minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fxye</span></b></span>
     1554file was created from the 12 detector raw data. If absent or the name doesn’t
     1555match the data file name, a file dialog will appear for you to select the
     1556correct instrument parameter file.</p>
    15591557
    15601558<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
    15611559style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1562 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1563 minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
     1560mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
     1561tree</span></b> window will have several entries </p>
    15641562
    15651563<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
    … …  
    15831581 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
    15841582 <o:lock v:ext="edit" aspectratio="t"/>
    1585 </v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1050" type="#_x0000_t75"
    1586  style='width:300pt;height:187.5pt;visibility:visible;mso-wrap-style:square'>
     1583</v:shapetype><v:shape id="Picture_x0020_27" o:spid="_x0000_i1049" type="#_x0000_t75"
     1584 style='width:468pt;height:300.75pt;visibility:visible;mso-wrap-style:square'>
    15871585 <v:imagedata src="Fit%20Peaks_files/image001.png" o:title=""/>
    1588 </v:shape><![endif]--><![if !vml]><img border=0 width=400 height=250
    1589 src="Fit%20Peaks_files/image001.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
    1590 
    1591 <p class=MsoNormal>and the plot window will show the powder pattern</p>
     1586</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
     1587src="Fit%20Peaks_files/image048.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
     1588
     1589<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
     1590powder pattern</p>
    15921591
    15931592<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1594  id="Picture_x0020_2" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:525pt;
    1595  height:450pt;visibility:visible;mso-wrap-style:square'>
    1596  <v:imagedata src="Fit%20Peaks_files/image002.png" o:title=""/>
    1597 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1598 src="Fit%20Peaks_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
     1593 id="Picture_x0020_28" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:397.5pt;
     1594 height:340.5pt;visibility:visible;mso-wrap-style:square'>
     1595 <v:imagedata src="Fit%20Peaks_files/image003.png" o:title=""/>
     1596</v:shape><![endif]--><![if !vml]><img border=0 width=530 height=454
     1597src="Fit%20Peaks_files/image049.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
    15991598
    16001599<h2>Step 2: Select Limits </h2>
    … …  
    16031602more data than we need, so it is helpful to cut down the range. Click on the <b
    16041603style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1605 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1606 Calibri;mso-bidi-theme-font:minor-latin'>Limits</span></b> item in the <b
    1607 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1608 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1609 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. The
    1610 small window is repainted. Use the <b style='mso-bidi-font-weight:normal'><span
    1611 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1612 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1613 minor-latin'>new</span></b> column of entry boxes to set <span class=SpellE><b
    1614 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1615 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1616 Calibri;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span> and <span
    1617 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1618 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1619 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
    1620 to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1621 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1622 Calibri;mso-bidi-theme-font:minor-latin'>4</span></b> and <b style='mso-bidi-font-weight:
     1604mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1605minor-latin'>Limits</span></b> item in the <b style='mso-bidi-font-weight:normal'><span
     1606style='<<<<<<< .mine
     1607mso-hansi-theme-font:minor-latin'><span style='font-family:
     1608"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
     1609data tree</span></span></b>. Use the <b style='mso-bidi-font-weight:normal'><span
     1610style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1611mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>New:</span></b>
     1612row of entry boxes to set <span class=SpellE><b style='mso-bidi-font-weight:
    16231613normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1624 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1625 mso-bidi-theme-font:minor-latin'>27.5</span></b>. Notice on the plot that the
    1626 limit lines have moved to these positions; the green lower limit is just below
    1627 the 1<sup>st</sup> peak and the red upper limit is in a wide gap between peaks.
    1628 You may also drag the limit lines to the desired location. Limits may
    1629 also be set by a left
    1630 mouse click on a data point for the lower limit or a right click on a data
    1631 point for the upper limit.</p>
    1632 
    1633 <p class=MsoNormal><span style='mso-no-proof:yes'>
    1634 <img border=0 width=296 height=121
    1635 src="Fit%20Peaks_files/image003.png" v:shapes="Picture_x0020_3"></span></p>
     1614minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span>
     1615and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1616style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1617mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
     1618to <b style='mso-bidi-font-weight:normal'><span style='<<<<<<< .mine
     1619mso-ascii-theme-font:minor-latin'><span
     1620style='font-family:"Calibri",sans-serif;mso-hansi-theme-font:minor-latin;
     1621mso-bidi-theme-font:minor-latin'>4</span></span></b> and <b style='mso-bidi-font-weight:
     1622normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1623minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>27.5</span></b>.
     1624Notice on the plot that the limit lines have moved to these positions; the
     1625green lower limit is just below the 1<sup>st</sup> peak and the red upper limit
     1626is in a wide gap between peaks. You may also drag the limit lines to the
     1627desired location or place them by a left mouse click on a data point for the
     1628lower limit or a right click on a data point for the upper limit.</p>
     1629
     1630<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1631 id="Picture_x0020_30" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:446.25pt;
     1632 height:224.25pt;visibility:visible;mso-wrap-style:square'>
     1633 <v:imagedata src="Fit%20Peaks_files/image005.png" o:title=""/>
     1634</v:shape><![endif]--><![if !vml]><img border=0 width=595 height=299
     1635src="Fit%20Peaks_files/image005.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
    16361636
    16371637<h2>Step 3: Determine Peak Positions</h2>
    … …  
    16421642style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
    16431643on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1644 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1645 Calibri;mso-bidi-theme-font:minor-latin'>Peak List</span></b> item in the <b
    1646 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1647 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1648 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. This
    1649 creates an empty window of peak positions (the <b style='mso-bidi-font-weight:
     1644mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1645minor-latin'>Peak List</span></b> item in the <b style='mso-bidi-font-weight:
    16501646normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1651 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1652 mso-bidi-theme-font:minor-latin'>Limits</span></b> window is erased). At this
    1653 point it is wise to zoom in on the data that will be used for indexing. </p>
     1647minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
     1648data tree</span></b>. This creates an empty window of peak positions (the <b
     1649style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1650mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1651minor-latin'>Limits</span></b> window is erased). At this point it is wise to
     1652zoom in on the data that will be used for indexing. </p>
    16541653
    16551654<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
    … …  
    16771676<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16781677mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak Fitting</span></b>
    1679 in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1680 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>
    1681 window select <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1682 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1683 minor-latin'>Auto search</span></b>. The plot window will immediately show that
    1684 all peaks were picked with a blue vertical line on each one</p>
     1678in the menu select <b style='mso-bidi-font-weight:normal'><span
     1679style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1680mso-hansi-theme-font:minor-latin'>Auto search</span></b>. The plot window will
     1681immediately show that all peaks were picked with a blue vertical line on each
     1682one</p>
    16851683
    16861684<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
    1687 auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4"
    1688  o:spid="_x0000_i1047" type="#_x0000_t75" style='width:525pt;height:450pt;
     1685auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_31"
     1686 o:spid="_x0000_i1046" type="#_x0000_t75" style='width:395.25pt;height:339pt;
    16891687 visibility:visible;mso-wrap-style:square'>
    1690  <v:imagedata src="Fit%20Peaks_files/image004.png" o:title=""/>
    1691 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1692 src="Fit%20Peaks_files/image004.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
     1688 <v:imagedata src="Fit%20Peaks_files/image006.png" o:title=""/>
     1689</v:shape><![endif]--><![if !vml]><img border=0 width=527 height=452
     1690src="Fit%20Peaks_files/image050.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
    16931691
    16941692<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
    1695 auto'>and peaks are shown in the <b style='mso-bidi-font-weight:normal'><span
    1696 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1697 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1698 minor-latin'>Peak List</span></b> window in order of increasing 2<span
    1699 style='font-family:Symbol'>Q</span>.</p>
     1693auto'><span class=GramE>and</span> peaks are shown in the <b style='mso-bidi-font-weight:
     1694normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1695minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak
     1696List</span></b> window in order of increasing 2<span style='font-family:Symbol'>Q</span>.</p>
    17001697
    17011698<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
    1702 auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_29"
    1703  o:spid="_x0000_i1046" type="#_x0000_t75" style='width:401.25pt;height:262.5pt;
     1699auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_32"
     1700 o:spid="_x0000_i1045" type="#_x0000_t75" style='width:426pt;height:198.75pt;
    17041701 visibility:visible;mso-wrap-style:square'>
    1705  <v:imagedata src="Fit%20Peaks_files/image005.png" o:title=""/>
    1706 </v:shape><![endif]--><![if !vml]><img border=0 width=535 height=350
    1707 src="Fit%20Peaks_files/image005.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
     1702 <v:imagedata src="Fit%20Peaks_files/image008.png" o:title=""/>
     1703</v:shape><![endif]--><![if !vml]><img border=0 width=568 height=265
     1704src="Fit%20Peaks_files/image051.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
    17081705
    17091706<p class=MsoListParagraphCxSpLast style='margin-left:39.0pt;mso-add-space:auto'>There
    … …  
    17321729flags turned on by default. Use the menu item <b style='mso-bidi-font-weight:
    17331730normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1734 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1735 mso-bidi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>PeakFit</span>
    1736 </span></b>on the<b style='mso-bidi-font-weight:normal'><span style='font-family:
    1737 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1738 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'> Peak
    1739 List </span></b>window. Do <b style='mso-bidi-font-weight:normal'>NOT</b> use
    1740 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1741 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1742 Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item
    1743 in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1744 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1745 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window;
    1746 that it to be used for Rietveld/Pawley refinements. You will be asked to save
    1747 the current project before the fit will proceed; change directory if desired
    1748 and provide a suitable name (we assume <b style='mso-bidi-font-weight:normal'><span
    1749 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1750 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1751 minor-latin'>LaB6</span></b>). A window will show the progress of the
    1752 refinement and will close when the least-squares fit is complete (usually very
    1753 fast). The plot is updated with the fit, the peak list window is updated with
    1754 the new peak values and a summary of the refinement is shown on the console
    1755 window as well.</p>
     1731minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak
     1732Fitting/<span class=SpellE>Peakfit</span></span></b>. Do <b style='mso-bidi-font-weight:
     1733normal'>NOT</b> use the <b style='mso-bidi-font-weight:normal'><span
     1734style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1735mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
     1736menu item; that it to be used for Rietveld/Pawley refinements. You will be
     1737asked to save the current project before the fit will proceed; change directory
     1738if desired and provide a suitable name (we assume <b style='mso-bidi-font-weight:
     1739normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1740minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaB6</span></b>).
     1741A window will show the progress of the refinement and will close when the
     1742least-squares fit is complete (usually very fast). The plot is updated with the
     1743fit, the peak list window is updated with the new peak values and a summary of
     1744the refinement is shown on the console window as well.</p>
    17561745
    17571746<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1758  id="Picture_x0020_31" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:525pt;
    1759  height:450pt;visibility:visible;mso-wrap-style:square'>
    1760  <v:imagedata src="Fit%20Peaks_files/image006.png" o:title=""/>
    1761 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1762 src="Fit%20Peaks_files/image006.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
     1747 id="Picture_x0020_33" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:407.25pt;
     1748 height:349.5pt;visibility:visible;mso-wrap-style:square'>
     1749 <v:imagedata src="Fit%20Peaks_files/image010.png" o:title=""/>
     1750</v:shape><![endif]--><![if !vml]><img border=0 width=543 height=466
     1751src="Fit%20Peaks_files/image052.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
    17631752
    17641753<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1765  id="Picture_x0020_24" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:401.25pt;
    1766  height:262.5pt;visibility:visible;mso-wrap-style:square'>
    1767  <v:imagedata src="Fit%20Peaks_files/image007.png" o:title=""/>
    1768 </v:shape><![endif]--><![if !vml]><img border=0 width=535 height=350
    1769 src="Fit%20Peaks_files/image007.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
     1754 id="Picture_x0020_34" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:420pt;
     1755 height:195.75pt;visibility:visible;mso-wrap-style:square'>
     1756 <v:imagedata src="Fit%20Peaks_files/image012.png" o:title=""/>
     1757</v:shape><![endif]--><![if !vml]><img border=0 width=560 height=261
     1758src="Fit%20Peaks_files/image053.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
    17701759
    17711760<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
    … …  
    17921781highlighted in blue. Press the <b style='mso-bidi-font-weight:normal'><span
    17931782style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1794 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1795 minor-latin'>y</span></b> key to turn on all refinement flags (<b
    1796 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1797 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1798 Calibri;mso-bidi-theme-font:minor-latin'>n</span></b> would turn them off).</p>
     1783mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>y</span></b>
     1784key to turn on all refinement flags (<b style='mso-bidi-font-weight:normal'><span
     1785style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1786mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>n</span></b>
     1787would turn them off).</p>
    17991788
    18001789<p class=MsoNormal style='margin-left:.5in'>Next, repeat the refinement using
    18011790the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1802 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1803 Calibri;mso-bidi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>PeakFit</span></span></b>
    1804 menu item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1805 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1806 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Peak
    1807 List</span></b> window.</p>
     1791mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1792minor-latin'>Peak Fitting/<span class=SpellE>Peakfit</span></span></b> menu
     1793item.</p>
    18081794
    18091795<p class=MsoNormal style='margin-left:.5in'>Now, select peak widths for
    … …  
    18131799click the refinement flags for sigma and/or gamma in the Peak List window.
    18141800&nbsp;&nbsp;Method&nbsp;2: preferably,&nbsp;the LS&nbsp;refinement of&nbsp;peak
    1815 widths can be&nbsp;constrained to&nbsp;follow an instrumental broadening
    1816 equation as described below.&nbsp;Note - one cannot refine ALL peak widths
    1817 using both individual&nbsp;sigma &amp; gamma&nbsp;values AND&nbsp;instrumental
    1818 broadening terms at the same time.<b style='mso-bidi-font-weight:normal'>&nbsp;</b><o:p></o:p></span></p>
     1801widths can be&nbsp;constrained to&nbsp;follow an instrumental broadening equation
     1802as described below.&nbsp;Note - one cannot refine ALL peak widths using both
     1803individual&nbsp;sigma &amp; gamma&nbsp;values AND&nbsp;instrumental broadening
     1804terms at the same time.<b style='mso-bidi-font-weight:normal'>&nbsp;</b><o:p></o:p></span></p>
    18191805
    18201806<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
    … …  
    18221808to an instrumental broadening equation, first<b> s</b></span>elect the <b
    18231809style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1824 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1825 Calibri;mso-bidi-theme-font:minor-latin'>Instrumental Parameters</span></b>
    1826 item in the data tree. This opens a window for peak profile terms<b> </b><span
    1827 style='mso-bidi-font-weight:bold'>and also creates a new plot
    1828 window&nbsp;showing the instrument profile resolution curve.</span></p>
     1810mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1811minor-latin'>Instrumental Parameters</span></b> item in the data tree. This
     1812opens a window for peak profile terms<b> </b><span style='mso-bidi-font-weight:
     1813bold'>and also creates a new plot window&nbsp;showing the instrument profile
     1814resolution curve.</span></p>
    18291815
    18301816<p class=MsoNormal style='margin-left:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1831  id="Picture_x0020_30" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:419.25pt;
    1832  height:183.75pt;visibility:visible;mso-wrap-style:square'>
    1833  <v:imagedata src="Fit%20Peaks_files/image008.png" o:title=""/>
    1834 </v:shape><![endif]--><![if !vml]><img border=0 width=559 height=245
    1835 src="Fit%20Peaks_files/image008.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
     1817 id="Picture_x0020_35" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:415.5pt;
     1818 height:298.5pt;visibility:visible;mso-wrap-style:square'>
     1819 <v:imagedata src="Fit%20Peaks_files/image014.png" o:title=""/>
     1820</v:shape><![endif]--><![if !vml]><img border=0 width=554 height=398
     1821src="Fit%20Peaks_files/image014.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
    18361822
    18371823<p class=MsoListParagraphCxSpFirst>The plot window shows the resolution curves
    … …  
    18401826values for the peaks in Peak List. Select the refine flag checkbox for Gaussian
    18411827<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1842 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1843 Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
    1844 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1845 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1846 mso-bidi-theme-font:minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:
    1847 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1848 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1849 mso-bidi-theme-font:minor-latin'>W</span></b>, and Lorentzian <b
    1850 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1851 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1852 Calibri;mso-bidi-theme-font:minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:
    1853 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1854 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1855 mso-bidi-theme-font:minor-latin'>Y</span></b>. </p>
     1828mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1829minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
     1830style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1831mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>V</span></b>,
     1832<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1833mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1834minor-latin'>W</span></b>, and Lorentzian <b style='mso-bidi-font-weight:normal'><span
     1835style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1836mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>,
     1837<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1838mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1839minor-latin'>Y</span></b>. </p>
    18561840
    18571841<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
    … …  
    18601844repeat the refinement. First click on the <b style='mso-bidi-font-weight:normal'><span
    18611845style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1862 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1863 minor-latin'>Peak List</span></b> item in the data tree and then refine using
    1864 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1865 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1866 Calibri;mso-bidi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>PeakFit</span></span></b>
    1867 menu item. At this point a good fit should be seen by zooming in on individual
    1868 peaks. For example see </p>
     1846mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak List</span></b>
     1847item in the data tree and then refine using the <b style='mso-bidi-font-weight:
     1848normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1849minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak
     1850Fitting/<span class=SpellE>Peakfit</span></span></b> menu item. At this point a
     1851good fit should be seen by zooming in on individual peaks. For example see </p>
    18691852
    18701853<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1871  id="Picture_x0020_32" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
    1872  height:450pt;visibility:visible;mso-wrap-style:square'>
    1873  <v:imagedata src="Fit%20Peaks_files/image009.png" o:title=""/>
    1874 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1875 src="Fit%20Peaks_files/image009.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
     1854 id="Picture_x0020_36" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:408pt;
     1855 height:349.5pt;visibility:visible;mso-wrap-style:square'>
     1856 <v:imagedata src="Fit%20Peaks_files/image015.png" o:title=""/>
     1857</v:shape><![endif]--><![if !vml]><img border=0 width=544 height=466
     1858src="Fit%20Peaks_files/image054.png" v:shapes="Picture_x0020_36"><![endif]></span></p>
    18761859
    18771860<p class=MsoListParagraphCxSpLast>Notice that the peak position is slightly to
    18781861the right of the peak top. This is a consequence of the peak asymmetry arising
    18791862from axial divergence in the diffractometer. The <span class=SpellE>Rwp</span>
    1880 is ~6% as shown on the console window. Again the <b style='mso-bidi-font-weight:
     1863is ~7% as shown on the console window. Again the <b style='mso-bidi-font-weight:
    18811864normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1882 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1883 mso-bidi-theme-font:minor-latin'>Peak List</span></b> entries are all updated
    1884 with new values and those in <b style='mso-bidi-font-weight:normal'><span
    1885 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1886 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1865minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak
     1866List</span></b> entries are all updated with new values and those in <b
     1867style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1868mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    18871869minor-latin'>Instrument Parameters</span></b> are also updated.</p>
    18881870
    … …  
    18921874class=SpellE>autoindexing</span>. It is found in the <b style='mso-bidi-font-weight:
    18931875normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1894 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1895 mso-bidi-theme-font:minor-latin'>Index Peak List</span></b> item in the data
    1896 tree. In the initially empty window created by this action, use menu item <b
    1897 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1898 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1899 Calibri;mso-bidi-theme-font:minor-latin'>Operations/Load/Reload</span></b> to
    1900 copy the fitted peaks from the <b style='mso-bidi-font-weight:normal'><span
    1901 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1902 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1903 minor-latin'>Peak List</span></b>.</p>
     1876minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Index
     1877Peak List</span></b> item in the data tree. In the initially empty window
     1878created by this action, use menu item <b style='mso-bidi-font-weight:normal'><span
     1879style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1880mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Operations/Load/Reload</span></b>
     1881to copy the fitted peaks from the <b style='mso-bidi-font-weight:normal'><span
     1882style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1883mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak List</span></b>.</p>
    19041884
    19051885<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1906  id="Picture_x0020_26" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:367.5pt;
    1907  height:225pt;visibility:visible;mso-wrap-style:square'>
    1908  <v:imagedata src="Fit%20Peaks_files/image010.png" o:title=""/>
    1909 </v:shape><![endif]--><![if !vml]><img border=0 width=490 height=300
    1910 src="Fit%20Peaks_files/image010.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
     1886 id="Picture_x0020_37" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:431.25pt;
     1887 height:309.75pt;visibility:visible;mso-wrap-style:square'>
     1888 <v:imagedata src="Fit%20Peaks_files/image017.png" o:title=""/>
     1889</v:shape><![endif]--><![if !vml]><img border=0 width=575 height=413
     1890src="Fit%20Peaks_files/image017.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
    19111891
    19121892<p class=MsoNormal>Note that by default all peaks are selected to be used. You
    … …  
    19181898<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
    19191899style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1920 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1921 minor-latin'>Unit Cells List</span></b> data item. This brings up a window for
    1922 indexing and cell refinement options</p>
     1900mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit Cells
     1901List</span></b> data item. This brings up a window for indexing and cell
     1902refinement options</p>
    19231903
    19241904<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1925  id="Picture_x0020_33" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:546pt;
    1926  height:204pt;visibility:visible;mso-wrap-style:square'>
    1927  <v:imagedata src="Fit%20Peaks_files/image011.png" o:title=""/>
    1928 </v:shape><![endif]--><![if !vml]><img border=0 width=728 height=272
    1929 src="Fit%20Peaks_files/image011.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
     1905 id="Picture_x0020_38" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:468pt;
     1906 height:157.5pt;visibility:visible;mso-wrap-style:square'>
     1907 <v:imagedata src="Fit%20Peaks_files/image018.png" o:title=""/>
     1908</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=210
     1909src="Fit%20Peaks_files/image055.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
    19301910
    19311911<p class=MsoNormal>For the most rapid search (since we know the right answer),
    19321912select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1933 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1934 Calibri;mso-bidi-theme-font:minor-latin'>Cubic-P</span></b> and launch the
    1935 search using menu item <b style='mso-bidi-font-weight:normal'><span
    1936 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1937 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1938 minor-latin'>Cell Index/Refine/Index Cell</span></b>. The search then runs and
    1939 the console shows a running list of possible cells as they are found; the
    1940 sorted by M20 list of possible matching cells is shown in the <b
    1941 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1942 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1943 Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> window</p>
     1913mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1914minor-latin'>Cubic-P</span></b> and launch the search using menu item <b
     1915style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1916mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1917minor-latin'>Cell Index/Refine/Index Cell</span></b>. The search then runs and the
     1918console shows a running list of possible cells as they are found; the sorted by
     1919M20 list of possible matching cells is shown in the <b style='mso-bidi-font-weight:
     1920normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1921minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit
     1922Cells List</span></b> window</p>
    19441923
    19451924<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1946  id="Picture_x0020_34" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:546pt;
    1947  height:324pt;visibility:visible;mso-wrap-style:square'>
    1948  <v:imagedata src="Fit%20Peaks_files/image012.png" o:title=""/>
    1949 </v:shape><![endif]--><![if !vml]><img border=0 width=728 height=432
    1950 src="Fit%20Peaks_files/image012.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
     1925 id="Picture_x0020_13" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
     1926 height:222.75pt;visibility:visible;mso-wrap-style:square'>
     1927 <v:imagedata src="Fit%20Peaks_files/image020.png" o:title=""/>
     1928</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=297
     1929src="Fit%20Peaks_files/image056.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
    19511930
    19521931<h2>Step 7. Review Cell Choices</h2>
    … …  
    19541933<p class=MsoNormal>Review the list of cells associated with the <b
    19551934style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1956 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1957 Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> data item.
    1958 Note that as one selects a unit cell, the generated reflections for that cell
    1959 are shown in the plot with dashed red lines. Sliding the cursor over these
    1960 lines shows a small popup window with the indexed <span class=SpellE>hkl</span>
    1961 for them. Note how the first cell in the list (M20~2970) with a=5.87864 Å
    1962 generates very many lines with no corresponding peaks (NB: this solution might
    1963 not always show up!)</p>
     1935mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1936minor-latin'>Unit Cells List</span></b> data item. Note that as one selects a
     1937unit cell, the generated reflections for that cell are shown in the plot with
     1938dashed red lines. Sliding the cursor over these lines shows a small popup
     1939window with the indexed <span class=SpellE>hkl</span> for them. Note how the
     1940first cell in the list (M20~2970) with a=5.87864 Å generates very many lines
     1941with no corresponding peaks (NB: this solution might not always show up!)</p>
    19641942
    19651943<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1966  id="Picture_x0020_35" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;
    1967  height:450pt;visibility:visible;mso-wrap-style:square'>
    1968  <v:imagedata src="Fit%20Peaks_files/image013.png" o:title=""/>
    1969 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1970 src="Fit%20Peaks_files/image013.png" v:shapes="Picture_x0020_35"><![endif]></span><span
     1944 id="Picture_x0020_40" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:447pt;
     1945 height:383.25pt;visibility:visible;mso-wrap-style:square'>
     1946 <v:imagedata src="Fit%20Peaks_files/image022.png" o:title=""/>
     1947</v:shape><![endif]--><![if !vml]><img border=0 width=596 height=511
     1948src="Fit%20Peaks_files/image057.png" v:shapes="Picture_x0020_40"><![endif]></span><span
    19711949style='mso-spacerun:yes'> </span></p>
    19721950
    … …  
    19751953
    19761954<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1977  id="Picture_x0020_36" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
    1978  height:450pt;visibility:visible;mso-wrap-style:square'>
    1979  <v:imagedata src="Fit%20Peaks_files/image014.png" o:title=""/>
    1980 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1981 src="Fit%20Peaks_files/image014.png" v:shapes="Picture_x0020_36"><![endif]></span></p>
     1955 id="Picture_x0020_41" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:428.25pt;
     1956 height:366.75pt;visibility:visible;mso-wrap-style:square'>
     1957 <v:imagedata src="Fit%20Peaks_files/image024.png" o:title=""/>
     1958</v:shape><![endif]--><![if !vml]><img border=0 width=571 height=489
     1959src="Fit%20Peaks_files/image058.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
    19821960
    19831961<h2>Step 8. Select/Refine Cell</h2>
    … …  
    19871965dashed red lines to solid blue ones). Import the cell information using the <b
    19881966style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1989 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1990 Calibri;mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Copy Cell</span></b>
    1991 menu option. Then optimize the cell by refining the lattice parameters and the
    1992 two-theta zero: click on the <b style='mso-bidi-font-weight:normal'><span
    1993 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1994 mso-hansi-theme-font:minor-latin'>Refine?</span></b> checkbox next to the <b
    1995 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1996 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1997 Calibri;mso-bidi-theme-font:minor-latin'>Zero offset</span></b> value and then
     1967mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1968minor-latin'>Cell Index/Refine/Copy Cell</span></b> menu option. Then optimize
     1969the cell by refining the lattice parameters and the two-theta zero: click on
    19981970the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1999 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2000 Calibri;mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Refine Cell</span></b>
    2001 menu option. The M20 improves to ~3600 and <span class=GramE>the a</span> cell
    2002 parameter value shifts from 4.15683 to 4.15691 when zero is refined. (NB: The
    2003 certificate value for NIST SRM 660a is 4.15692 Å). Press the <b
    2004 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2005 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2006 Calibri;mso-bidi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span>
     1971mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine?</span></b>
     1972checkbox next to the <b style='mso-bidi-font-weight:normal'><span
     1973style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1974mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Zero offset</span></b>
     1975value and then the <b style='mso-bidi-font-weight:normal'><span
     1976style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1977mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
     1978Index/Refine/Refine Cell</span></b> menu option. The M20 improves to ~3600 and <span
     1979class=GramE>the a</span> cell parameter value shifts from 4.15683 to 4.15691
     1980when zero is refined. (NB: The certificate value for NIST SRM 660a is 4.15692
     1981Å). Press the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1982"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1983minor-latin;mso-bidi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span>
    20071984positions </span></b>button to update the plot including the refined <b
    20081985style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2009 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2010 Calibri;mso-bidi-theme-font:minor-latin'>Zero offset</span></b> (in this case
    2011 hardly anything happens!).<span style='mso-spacerun:yes'>  </span></p>
     1986mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1987minor-latin'>Zero offset</span></b> (in this case hardly anything
     1988happens!).<span style='mso-spacerun:yes'>  </span></p>
    20121989
    20131990<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2014  id="Picture_x0020_37" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:546pt;
    2015  height:309.75pt;visibility:visible;mso-wrap-style:square'>
    2016  <v:imagedata src="Fit%20Peaks_files/image015.png" o:title=""/>
    2017 </v:shape><![endif]--><![if !vml]><img border=0 width=728 height=413
    2018 src="Fit%20Peaks_files/image015.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
     1991 id="Picture_x0020_42" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468pt;
     1992 height:222.75pt;visibility:visible;mso-wrap-style:square'>
     1993 <v:imagedata src="Fit%20Peaks_files/image026.png" o:title=""/>
     1994</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=297
     1995src="Fit%20Peaks_files/image059.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
    20191996
    20201997<p class=MsoNormal>Notice that a new entry heads the list in the <b
    20211998style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2022 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2023 Calibri;mso-bidi-theme-font:minor-latin'>Indexing Result</span></b> section of
    2024 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2025 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2026 Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> window with
    2027 an improved M20(~3600) and a new value for <b style='mso-bidi-font-weight:normal'><span
    2028 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2029 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2030 minor-latin'>Zero offset</span></b> is shown. NB: the <b style='mso-bidi-font-weight:
     1999mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2000minor-latin'>Indexing Result</span></b> section of the <b style='mso-bidi-font-weight:
    20312001normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2032 minor-latin;mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span>
    2033 positions</span></b> button has an additional use; you can enter the <span
    2034 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    2035 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2036 minor-latin'>Bravais</span></b></span><b style='mso-bidi-font-weight:normal'><span
    2037 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2038 mso-hansi-theme-font:minor-latin'> lattice</span></b>, <b style='mso-bidi-font-weight:
    2039 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2040 minor-latin;mso-hansi-theme-font:minor-latin'>Space group</span></b> &amp; <b
    2041 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2002minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit
     2003Cells List</span></b> window with an improved <span class=GramE>M20(</span>~3600)
     2004and a new value for <b style='mso-bidi-font-weight:normal'><span
     2005style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2006mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Zero offset</span></b>
     2007is shown. NB: the <b style='mso-bidi-font-weight:normal'><span
     2008style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2009mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b>
     2010button has an additional use; you can enter the <span class=SpellE><b
     2011style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2012mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Bravais</span></b></span><b
     2013style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2014mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> lattice</span></b>,
     2015<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2016mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Space group</span></b>
     2017&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20422018mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Unit cell</span></b>
    20432019for any material. Then pressing <b style='mso-bidi-font-weight:normal'><span
    … …  
    20512027<p class=MsoNormal>(Optional) Finally, use of the <b style='mso-bidi-font-weight:
    20522028normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2053 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2054 mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Make new phase</span></b>
    2055 menu option allows one to create a phase with these lattice parameters in the
    2056 data tree under <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2057 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2058 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Phases</span></b>.<span
     2029minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
     2030Index/Refine/Make new phase</span></b> menu option allows one to create a phase
     2031with these lattice parameters in the data tree under <b style='mso-bidi-font-weight:
     2032normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2033minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases</span></b>.<span
    20592034style='mso-spacerun:yes'>  </span>A name for the new phase is requested. This
    20602035creates the tree item <b style='mso-bidi-font-weight:normal'><span
    20612036style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2062 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2063 minor-latin'>Phases</span></b> (if it wasn’t already present). This new phase
    2064 can be used in future analysis (e.g. Rietveld or Pawley refinement).</p>
     2037mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases</span></b>
     2038(if it wasn’t already present). This new phase can be used in future analysis
     2039(e.g. Rietveld or Pawley refinement).</p>
    20652040
    20662041<p class=MsoNormal>To continue with the second part of this exercise, select
    20672042the menu item <b style='mso-bidi-font-weight:normal'><span style='font-family:
    20682043"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2069 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>File/New
    2070 project</span></b> in the <b style='mso-bidi-font-weight:normal'><span
    2071 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2072 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2044minor-latin;mso-bidi-theme-font:minor-latin'>File/New project</span></b> in the
     2045<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2046mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    20732047minor-latin'>GSAS-II data tree </span></b>window. You will be asked if you want
    20742048the current project saved; if <b style='mso-bidi-font-weight:normal'><span
    20752049style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2076 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2077 minor-latin'>Yes</span></b> then all the peak fitting/indexing &amp; cell
    2078 refinement results will be saved to the <b style='mso-bidi-font-weight:normal'><span
    2079 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2080 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2050mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>
     2051then all the peak fitting/indexing &amp; cell refinement results will be saved
     2052to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2053mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    20812054minor-latin'>LaB6.gpx</span></b> file. If <b style='mso-bidi-font-weight:normal'><span
    20822055style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2083 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2084 minor-latin'>No</span></b> then the file will remain as it was when created at
    2085 Step 4 above.</p>
     2056mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>No</span></b>
     2057then the file will remain as it was when created at Step 4 above.</p>
    20862058
    20872059<h1><a name="kryptonite_peak_fit">2<sup>nd</sup> Fit Peaks/</a><span
    … …  
    20902062
    20912063<p class=MsoNormal>In this exercise we will fit peaks and index them for the
    2092 new mineral <a href="http://en.wikipedia.org/wiki/Jadarite">jadarite</a> (aka “<a
     2064mineral <a href="http://en.wikipedia.org/wiki/Jadarite">jadarite</a> (aka “<a
    20932065href="http://en.wikipedia.org/wiki/Kryptonite">kryptonite</a>”). The data were
    20942066also collected on 11BM-B at APS. The unit cell is monoclinic so it is a more
    … …  
    21112083<p class=MsoNormal>The file is <span class=SpellE><b style='mso-bidi-font-weight:
    21122084normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2113 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2114 mso-bidi-theme-font:minor-latin'>FitPeaks</span></b></span><b style='mso-bidi-font-weight:
    2115 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2116 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2117 mso-bidi-theme-font:minor-latin'>\data\11bmb_6231.fxye</span></b>; it has a
    2118 corresponding <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    2119 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2120 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2121 minor-latin'>prm</span></b></span> file. Load them in &amp; the plot is</p>
     2085minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FitPeaks</span></b></span><b
     2086style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2087mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2088minor-latin'>\data\11bmb_6231.fxye</span></b>; it has a corresponding <span
     2089class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     2090"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2091minor-latin;mso-bidi-theme-font:minor-latin'>prm</span></b></span> file. Load
     2092them in &amp; the plot is</p>
    21222093
    21232094<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2124  id="Picture_x0020_38" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:525pt;
    2125  height:450pt;visibility:visible;mso-wrap-style:square'>
    2126  <v:imagedata src="Fit%20Peaks_files/image016.png" o:title=""/>
    2127 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    2128 src="Fit%20Peaks_files/image016.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
     2095 id="Picture_x0020_43" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:405pt;
     2096 height:347.25pt;visibility:visible;mso-wrap-style:square'>
     2097 <v:imagedata src="Fit%20Peaks_files/image028.png" o:title=""/>
     2098</v:shape><![endif]--><![if !vml]><img border=0 width=540 height=463
     2099src="Fit%20Peaks_files/image060.png" v:shapes="Picture_x0020_43"><![endif]></span></p>
    21292100
    21302101<p class=MsoNormal>I’ve zoomed in &amp; shifted the plot some to highlight the
    … …  
    21352106<p class=MsoNormal>Set the limits as <b style='mso-bidi-font-weight:normal'><span
    21362107style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2137 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2138 minor-latin'>3</span></b> and <b style='mso-bidi-font-weight:normal'><span
    2139 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2140 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2141 minor-latin'>9</span></b>.</p>
     2108mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>3</span></b>
     2109and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2110mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2111minor-latin'>9</span></b>. This will give a suitable number of lines for
     2112indexing.</p>
    21422113
    21432114<h2>Step 3 Pick peaks</h2>
    … …  
    21552126
    21562127<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2157  id="Picture_x0020_39" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
    2158  height:450pt;visibility:visible;mso-wrap-style:square'>
    2159  <v:imagedata src="Fit%20Peaks_files/image017.png" o:title=""/>
    2160 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    2161 src="Fit%20Peaks_files/image017.png" v:shapes="Picture_x0020_39"><![endif]></span><br
     2128 id="Picture_x0020_39" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:436.5pt;
     2129 height:374.25pt;visibility:visible;mso-wrap-style:square'>
     2130 <v:imagedata src="Fit%20Peaks_files/image030.png" o:title=""/>
     2131</v:shape><![endif]--><![if !vml]><img border=0 width=582 height=499
     2132src="Fit%20Peaks_files/image061.png" v:shapes="Picture_x0020_39"><![endif]></span><br
    21622133clear=all style='mso-special-character:line-break'>
    21632134</p>
    … …  
    21682139above, refine the peaks and the profile shape parameters in <b
    21692140style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2170 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2171 Calibri;mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>. You
    2172 will be asked for a project file name at the first refinement (I used ‘<span
    2173 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    2174 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2175 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>jadarite</span></b></span><b
    2176 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2177 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2178 Calibri;mso-bidi-theme-font:minor-latin'>’</span></b>). In the end my
    2179 refinement converged at <span class=SpellE>Rwp</span>=11.41% and some peaks do
    2180 show some discrepancy as the sample is more complex than the simple <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;mso-bidi-font-family:
    2183 Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
    2184 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2185 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2186 mso-bidi-theme-font:minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:
    2187 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2188 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2189 mso-bidi-theme-font:minor-latin'>W</span></b>, <b style='mso-bidi-font-weight:
    2190 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2191 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2192 mso-bidi-theme-font:minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:
    2193 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2194 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2195 mso-bidi-theme-font:minor-latin'>Y</span></b> model can accommodate. Make sure
    2196 no peaks drift away during refinement (one weak one at ~6.67 is particularly
    2197 troublesome). However, this is good enough to proceed.</p>
     2141mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2142minor-latin'>Instrument Parameters</span></b>. You will be asked for a project
     2143file name at the first refinement (I used ‘<span class=SpellE><b
     2144style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2145mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2146minor-latin'>jadarite</span></b></span><b style='mso-bidi-font-weight:normal'><span
     2147style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2148mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>’</span></b>).
     2149In the end my refinement converged at <span class=SpellE>Rwp</span>=11.41% and
     2150some peaks do show some discrepancy as the sample is more complex than the
     2151simple <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2152mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2153minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
     2154style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2155mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>V</span></b>,
     2156<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2157mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2158minor-latin'>W</span></b>, <b style='mso-bidi-font-weight:normal'><span
     2159style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2160mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>,
     2161<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2162mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2163minor-latin'>Y</span></b> model can accommodate. Make sure no peaks drift away
     2164during refinement (one weak one at ~6.67 is particularly troublesome). However,
     2165this is good enough to proceed.</p>
    21982166
    21992167<h2>Step 5. Prepare Indexing Peak List</h2>
    … …  
    22012169<p class=MsoNormal>As before do <b style='mso-bidi-font-weight:normal'><span
    22022170style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2203 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2204 minor-latin'>Operations/Load/Reload</span></b> in the <b style='mso-bidi-font-weight:
    2205 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2206 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2207 mso-bidi-theme-font:minor-latin'>Index Peak List</span></b> window.</p>
     2171mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Operations/Load/Reload</span></b>
     2172in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2173mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2174minor-latin'>Index Peak List</span></b> window.</p>
    22082175
    22092176<h2>Step 6. Index the cell</h2>
    22102177
    2211 <p class=MsoNormal>Let’s assume that we know the cell is primitive monoclinic.
    2212 In a real world case we wouldn’t know this and we would have to try each <span
     2178<p class=MsoNormal>Let’s assume that we know the cell is primitive monoclinic. In
     2179a real world case we wouldn’t know this and we would have to try each <span
    22132180class=SpellE>Bravais</span> lattice. These can be done as a group, but it takes
    22142181time to go through all the bad cases.</p>
    … …  
    22162183<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
    22172184style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2218 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2219 minor-latin'>Monoclinic-P</span></b> and do <b style='mso-bidi-font-weight:
    2220 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2221 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2222 mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Index cell</span></b> in the
    2223 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2224 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2225 Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> window.
    2226 Progress will be much slower and suitable results will be slow in coming so be
    2227 patient. Watch the console window; the right answer will have an obviously
    2228 large M20 (~380) and a volume of ~594Å<sup>3</sup> (10<sup>th</sup> column of
    2229 console display). Once this is seen (it may take more than one try to get this)
    2230 you can stop the indexing search by pressing <b style='mso-bidi-font-weight:
    2231 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2232 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2233 mso-bidi-theme-font:minor-latin'>Cancel</span></b> on the progress bar window.
    2234 Notice the ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:
    2235 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2236 minor-latin'>keep</span></b>’ column; this allows you to keep some solutions
    2237 from one indexing run to the next. It may take more than one press to fully
    2238 stop it. My result was </p>
     2185mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Monoclinic-P</span></b>
     2186and do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2187mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2188minor-latin'>Cell Index/Refine/Index cell</span></b> in the <b
     2189style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2190mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2191minor-latin'>Unit Cells List</span></b> window. Progress will be much slower
     2192and suitable results will be slow in coming so be patient. Watch the console
     2193window; the right answer will have an obviously large M20 (~380) and a volume
     2194of ~594Å<sup>3</sup> (10<sup>th</sup> column of console display). Once this is
     2195seen (it may take more than one try to get this) you can stop the indexing
     2196search by pressing <b style='mso-bidi-font-weight:normal'><span
     2197style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2198mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cancel</span></b>
     2199on the progress bar window. Notice the ‘<b style='mso-bidi-font-weight:normal'><span
     2200style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2201mso-hansi-theme-font:minor-latin'>keep</span></b>’ column; this allows you to
     2202keep some solutions from one indexing run to the next. It may take more than
     2203one press to fully stop it. My result was </p>
    22392204
    22402205<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2241  id="Picture_x0020_40" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
    2242  height:450pt;visibility:visible;mso-wrap-style:square'>
    2243  <v:imagedata src="Fit%20Peaks_files/image018.png" o:title=""/>
    2244 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    2245 src="Fit%20Peaks_files/image018.png" v:shapes="Picture_x0020_40"><![endif]><!--[if gte vml 1]><v:shape
    2246  id="Picture_x0020_41" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:546pt;
    2247  height:348.75pt;visibility:visible;mso-wrap-style:square'>
    2248  <v:imagedata src="Fit%20Peaks_files/image019.png" o:title=""/>
    2249 </v:shape><![endif]--><![if !vml]><img border=0 width=728 height=465
    2250 src="Fit%20Peaks_files/image019.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
     2206 id="Picture_x0020_19" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:359.25pt;
     2207 height:297pt;visibility:visible;mso-wrap-style:square'>
     2208 <v:imagedata src="Fit%20Peaks_files/image032.png" o:title=""/>
     2209</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=396
     2210src="Fit%20Peaks_files/image062.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
     2211
     2212<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2213 id="Picture_x0020_20" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
     2214 height:227.25pt;visibility:visible;mso-wrap-style:square'>
     2215 <v:imagedata src="Fit%20Peaks_files/image034.png" o:title=""/>
     2216</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=303
     2217src="Fit%20Peaks_files/image063.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
    22512218
    22522219<p class=MsoNormal>Notice there may be other equally good M20 results with
    … …  
    22542221indexing. Be sure to use <b style='mso-bidi-font-weight:normal'><span
    22552222style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2256 mso-hansi-theme-font:minor-latin'>Keep</span></b> to keep good ones as you try new
    2257 indexing runs. The best solution is the one with the smaller volume and &#946;
    2258 &gt; 90 deg. The plot shows every peak indexed including a weak peak not
     2223mso-hansi-theme-font:minor-latin'>Keep</span></b> to keep good ones as you try
     2224new indexing runs. The best solution is the one with the smaller volume and
     2225&#946; &gt; 90 deg. The plot shows every peak indexed including a weak peak not
    22592226selected for the peak fitting, although the weak peak at 2<span
    22602227style='font-family:Symbol;mso-char-type:symbol;mso-symbol-font-family:Symbol'><span
    … …  
    22742241space group P2<sub>1</sub>/n. Armed with this information you can <b
    22752242style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2276 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2277 Calibri;mso-bidi-theme-font:minor-latin'>Make new phase</span></b> for the
    2278 indexed cell (I called it ‘<b style='mso-bidi-font-weight:normal'><span
    2279 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2280 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2243mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2244minor-latin'>Make new phase</span></b> for the indexed cell (I called it ‘<b
     2245style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2246mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    22812247minor-latin'>kryptonite’</span></b>) and select <b style='mso-bidi-font-weight:
    22822248normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    … …  
    22852251
    22862252<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2287  id="Picture_x0020_42" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:542.25pt;
    2288  height:375pt;visibility:visible;mso-wrap-style:square'>
    2289  <v:imagedata src="Fit%20Peaks_files/image020.png" o:title=""/>
    2290 </v:shape><![endif]--><![if !vml]><img border=0 width=723 height=500
    2291 src="Fit%20Peaks_files/image020.png" v:shapes="Picture_x0020_42"><![endif]></span><span
     2253 id="Picture_x0020_46" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:468pt;
     2254 height:227.25pt;visibility:visible;mso-wrap-style:square'>
     2255 <v:imagedata src="Fit%20Peaks_files/image036.png" o:title=""/>
     2256</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=303
     2257src="Fit%20Peaks_files/image064.png" v:shapes="Picture_x0020_46"><![endif]></span><span
    22922258style='mso-spacerun:yes'> </span></p>
    22932259
    22942260<p class=MsoNormal>Notice that the lattice parameters and space group have been
    2295 set for you. If you set the space group here a dialog box will appear.</p>
    2296 
    2297 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2298  id="Picture_x0020_43" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:228.75pt;
    2299  height:168pt;visibility:visible;mso-wrap-style:square'>
    2300  <v:imagedata src="Fit%20Peaks_files/image021.png" o:title=""/>
    2301 </v:shape><![endif]--><![if !vml]><img border=0 width=305 height=224
    2302 src="Fit%20Peaks_files/image021.png" v:shapes="Picture_x0020_43"><![endif]></span></p>
    2303 
    2304 <p class=MsoNormal>This concludes this exercise; <b style='mso-bidi-font-weight:
    2305 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2306 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2307 mso-bidi-theme-font:minor-latin'>Save</span></b> the project file as it is
    2308 needed for the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2309 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2310 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Charge
     2261set for you. </p>
     2262
     2263<p class=MsoNormal>This concludes this exercise; do <span class=GramE><b
     2264style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2265mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2266minor-latin'>Save</span></b></span> <b style='mso-bidi-font-weight:normal'><span
     2267style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2268mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>project</span></b>
     2269as it is needed for the <b style='mso-bidi-font-weight:normal'><span
     2270style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2271mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Charge
    23112272Flipping</span></b> <b style='mso-bidi-font-weight:normal'><span
    23122273style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    23132274mso-hansi-theme-font:minor-latin'>in GSAS</span></b> exercise. The features of
    23142275the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2315 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2316 Calibri;mso-bidi-theme-font:minor-latin'>Phase Data</span></b> window will be
    2317 presented in other exercises.</p>
     2276mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2277minor-latin'>Phase Data</span></b> window will be presented in other exercises.</p>
    23182278
    23192279<h1><a name="sucrose_peak_fit"></a>3<sup>rd</sup> Fit Peaks/<span class=SpellE>Autoindexing</span>
    23202280in GSAS-II </h1>
    23212281
    2322 <p class=MsoNormal>In this exercise we will fit peaks and index them for
    2323 sucrose in preparation for a charge flipping exercise. If continuing from the
    2324 previous indexing example do <b style='mso-bidi-font-weight:normal'><span
     2282<p class=MsoNormal>In this exercise we will fit peaks and index them for sucrose
     2283in preparation for a charge flipping exercise. If continuing from the previous
     2284indexing example do <b style='mso-bidi-font-weight:normal'><span
    23252285style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    23262286mso-hansi-theme-font:minor-latin'>File/New project</span></b> from the main
    … …  
    23362296mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
    23372297minor-latin'>11bmb_8714.fxye<span class=GramE>, <span style='font-family:"Times New Roman",serif;
    2338 font-weight:normal'><span style='mso-spacerun:yes'> </span></span>11</span>bmb_8716.fxye</span></b><span
     2298font-weight:normal'><span style='mso-spacerun:yes'> </span></span>11bmb</span>_8716.fxye</span></b><span
    23392299style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> and
    23402300the corresponding .<span class=SpellE>prm</span> files.</span></p>
    … …  
    23442304<p class=MsoNormal>The file is <span class=SpellE><b style='mso-bidi-font-weight:
    23452305normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2346 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2347 mso-bidi-theme-font:minor-latin'>FitPeaks</span></b></span><b style='mso-bidi-font-weight:
     2306minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FitPeaks</span></b></span><b
     2307style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2308mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2309minor-latin'>\data\11bmb_8716.fxye</span></b>; it has a corresponding <span
     2310class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     2311"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2312minor-latin;mso-bidi-theme-font:minor-latin'>prm</span></b></span> file and is
     2313for Domino® sugar ground under acetone. The other <span class=SpellE><b
     2314style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2315mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>fxye</span></b></span>
     2316file in this directory <b style='mso-bidi-font-weight:normal'><span
     2317style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2318mso-hansi-theme-font:minor-latin'>11bmb_8714.fxye</span></b> is for Domino® 10X
     2319powdered sugar used “as is” out of the box. Load the <b style='mso-bidi-font-weight:
    23482320normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2349 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2350 mso-bidi-theme-font:minor-latin'>\data\11bmb_8716.fxye</span></b>; it has a
    2351 corresponding <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    2352 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2353 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2354 minor-latin'>prm</span></b></span> file and is for Domino® sugar ground under
    2355 acetone. The other <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    2356 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2357 mso-hansi-theme-font:minor-latin'>fxye</span></b></span> file in this directory
    2358 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2359 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>11bmb_8714.fxye</span></b>
    2360 is for Domino® 10X powdered sugar used “as is” out of the box. Load the <b
    2361 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2362 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>8716</span></b>
    2363 file in &amp; the plot is</p>
     2321minor-latin;mso-hansi-theme-font:minor-latin'>8716</span></b> file in &amp; the
     2322plot is</p>
    23642323
    23652324<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2366  id="Picture_x0020_44" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
    2367  height:450pt;visibility:visible;mso-wrap-style:square'>
    2368  <v:imagedata src="Fit%20Peaks_files/image022.png" o:title=""/>
    2369 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    2370 src="Fit%20Peaks_files/image022.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
     2325 id="Picture_x0020_44" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:452.25pt;
     2326 height:387.75pt;visibility:visible;mso-wrap-style:square'>
     2327 <v:imagedata src="Fit%20Peaks_files/image038.png" o:title=""/>
     2328</v:shape><![endif]--><![if !vml]><img border=0 width=603 height=517
     2329src="Fit%20Peaks_files/image065.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
    23712330
    23722331<p class=MsoNormal>I’ve zoomed in &amp; shifted the plot some to highlight the
    … …  
    23802339<p class=MsoNormal>Set the limits as <b style='mso-bidi-font-weight:normal'><span
    23812340style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2382 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2383 minor-latin'>2</span></b> and <b style='mso-bidi-font-weight:normal'><span
    2384 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2385 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2386 minor-latin'>8</span></b>.</p>
     2341mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>2</span></b>
     2342and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2343mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2344minor-latin'>8</span></b>. Again, this gives a reasonable number of peaks for
     2345indexing.</p>
    23872346
    23882347<h2>Step 3 Pick peaks</h2>
    … …  
    24012360
    24022361<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2403  id="Picture_x0020_45" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
    2404  height:450pt;visibility:visible;mso-wrap-style:square'>
    2405  <v:imagedata src="Fit%20Peaks_files/image023.png" o:title=""/>
    2406 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    2407 src="Fit%20Peaks_files/image023.png" v:shapes="Picture_x0020_45"><![endif]></span><br
     2362 id="Picture_x0020_45" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:465.75pt;
     2363 height:399pt;visibility:visible;mso-wrap-style:square'>
     2364 <v:imagedata src="Fit%20Peaks_files/image040.png" o:title=""/>
     2365</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=532
     2366src="Fit%20Peaks_files/image066.png" v:shapes="Picture_x0020_45"><![endif]></span><br
    24082367clear=all style='mso-special-character:line-break'>
    24092368</p>
    … …  
    24142373kryptonite examples above, refine the peaks and the profile shape parameters in
    24152374<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2416 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2417 Calibri;mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>. You
    2418 will be asked for a project file name at the first refinement (I used ‘<b
    2419 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2420 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2421 Calibri;mso-bidi-theme-font:minor-latin'>sucrose’</span></b>). In the end my
    2422 refinement converged at <span class=SpellE>Rwp</span>=6.69% and some peaks do
    2423 show some discrepancy as the sample is more complex than the simple <b
    2424 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2425 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2426 Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
    2427 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2428 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2429 mso-bidi-theme-font:minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:
    2430 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2431 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2432 mso-bidi-theme-font:minor-latin'>W</span></b>, <b style='mso-bidi-font-weight:
    2433 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2434 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2435 mso-bidi-theme-font:minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:
    2436 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2437 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2438 mso-bidi-theme-font:minor-latin'>Y</span></b> model can accommodate. Make sure
    2439 no peaks drift away during refinement. However, this is good enough to proceed.</p>
     2375mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2376minor-latin'>Instrument Parameters</span></b>. You will be asked for a project
     2377file name at the first refinement (I used ‘<b style='mso-bidi-font-weight:normal'><span
     2378style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2379mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>sucrose’</span></b>).
     2380In the end my refinement converged at <span class=SpellE>Rwp</span>=6.69% and
     2381some peaks do show some discrepancy as the sample is more complex than the
     2382simple <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2383mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2384minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
     2385style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2386mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>V</span></b>,
     2387<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2388mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2389minor-latin'>W</span></b>, <b style='mso-bidi-font-weight:normal'><span
     2390style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2391mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>,
     2392<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2393mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2394minor-latin'>Y</span></b> model can accommodate. Make sure no peaks drift away during
     2395refinement. However, this is good enough to proceed.</p>
    24402396
    24412397<h2>Step 5. Prepare Indexing Peak List</h2>
    … …  
    24432399<p class=MsoNormal>As before do <b style='mso-bidi-font-weight:normal'><span
    24442400style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2445 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2446 minor-latin'>Operations/Load/Reload</span></b> in the <b style='mso-bidi-font-weight:
    2447 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2448 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2449 mso-bidi-theme-font:minor-latin'>Index Peak List</span></b> window.</p>
     2401mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Operations/Load/Reload</span></b>
     2402in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2403mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2404minor-latin'>Index Peak List</span></b> window.</p>
    24502405
    24512406<h2>Step 6. Index the cell</h2>
    … …  
    24582413<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
    24592414style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2460 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2461 minor-latin'>Monoclinic-P</span></b> and do <b style='mso-bidi-font-weight:
    2462 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2463 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2464 mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Index cell</span></b> in the
    2465 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2466 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2467 Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> window.
    2468 Progress will be much slower than for LaB<sub>6</sub> but oddly much faster
    2469 than for kryptonite and suitable results may appear almost immediately. Watch
    2470 the console window; the right answer will have an obviously large M20 (~900)
    2471 and a volume of ~704Å<sup>3</sup> (10<sup>th</sup> column of console display).
    2472 Once this is seen (it may take more than one try to get this) you can stop the
    2473 indexing search by pressing <b style='mso-bidi-font-weight:normal'><span
    2474 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2475 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2415mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Monoclinic-P</span></b>
     2416and do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2417mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2418minor-latin'>Cell Index/Refine/Index cell</span></b> in the <b
     2419style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2420mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2421minor-latin'>Unit Cells List</span></b> window. Progress will be much slower
     2422than for LaB<sub>6</sub> but oddly much faster than for kryptonite and suitable
     2423results may appear almost immediately. Watch the console window; the right
     2424answer will have an obviously large M20 (~900) and a volume of ~704Å<sup>3</sup>
     2425(10<sup>th</sup> column of console display). Once this is seen (it may take
     2426more than one try to get this) you can stop the indexing search by pressing <b
     2427style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2428mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    24762429minor-latin'>Cancel</span></b> on the progress bar window. Notice the ‘<b
    24772430style='mso-bidi-font-weight:normal'>keep’</b> column; this allows you to keep
    … …  
    24802433
    24812434<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2482  id="Picture_x0020_46" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:546pt;
    2483  height:5in;visibility:visible;mso-wrap-style:square'>
    2484  <v:imagedata src="Fit%20Peaks_files/image024.png" o:title=""/>
    2485 </v:shape><![endif]--><![if !vml]><img border=0 width=728 height=480
    2486 src="Fit%20Peaks_files/image024.png" v:shapes="Picture_x0020_46"><![endif]><!--[if gte vml 1]><v:shape
    2487  id="Picture_x0020_47" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
    2488  height:450pt;visibility:visible;mso-wrap-style:square'>
    2489  <v:imagedata src="Fit%20Peaks_files/image025.png" o:title=""/>
    2490 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    2491 src="Fit%20Peaks_files/image025.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
     2435 id="Picture_x0020_24" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;
     2436 height:227.25pt;visibility:visible;mso-wrap-style:square'>
     2437 <v:imagedata src="Fit%20Peaks_files/image042.png" o:title=""/>
     2438</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=303
     2439src="Fit%20Peaks_files/image067.png" v:shapes="Picture_x0020_24"><![endif]><!--[if gte vml 1]><v:shape
     2440 id="Picture_x0020_47" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:434.25pt;
     2441 height:372pt;visibility:visible;mso-wrap-style:square'>
     2442 <v:imagedata src="Fit%20Peaks_files/image044.png" o:title=""/>
     2443</v:shape><![endif]--><![if !vml]><img border=0 width=579 height=496
     2444src="Fit%20Peaks_files/image068.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
    24922445
    24932446<p class=MsoNormal>Notice there may be other equally good M20 results with
    … …  
    24972450mso-hansi-theme-font:minor-latin'>Keep</span></b> to keep good ones as you try
    24982451new indexing runs. The best solution is the one with the smaller volume and
    2499 &#946; &gt; 90 deg. The plot shows every peak indexed including the weak peaks
    2500 not selected for the peak fitting. Copy the best cell and try to refine it along
    2501 with the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2452&#946; &gt; 90 <span class=SpellE>deg</span> and c&gt;a (I got both solutions!).
     2453The plot shows every peak indexed including the weak peaks not selected for the
     2454peak fitting. Copy the best cell and try to refine it along with the <b
     2455style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    25022456mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Zero offset</span></b>.
    25032457I obtained an improved M20 ~1300 and slightly different lattice parameters. Try
    … …  
    25082462Armed with this information you can <b style='mso-bidi-font-weight:normal'><span
    25092463style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2510 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2511 minor-latin'>Make new phase</span></b> for the indexed cell (I called it ‘<b
    2512 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2513 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2514 Calibri;mso-bidi-theme-font:minor-latin'>sucrose</span></b>) and select <b
    2515 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2516 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/sucrose</span></b>
    2517 from the GSAS-II data tree.</p>
     2464mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make new
     2465phase</span></b> for the indexed cell (I called it ‘<b style='mso-bidi-font-weight:
     2466normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2467minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>sucrose</span></b>)
     2468and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2469"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2470minor-latin'>Phases/sucrose</span></b> from the GSAS-II data tree.</p>
    25182471
    25192472<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2520  id="Picture_x0020_48" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:542.25pt;
    2521  height:375pt;visibility:visible;mso-wrap-style:square'>
    2522  <v:imagedata src="Fit%20Peaks_files/image026.png" o:title=""/>
    2523 </v:shape><![endif]--><![if !vml]><img border=0 width=723 height=500
    2524 src="Fit%20Peaks_files/image026.png" v:shapes="Picture_x0020_48"><![endif]></span><span
     2473 id="Picture_x0020_48" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:468pt;
     2474 height:227.25pt;visibility:visible;mso-wrap-style:square'>
     2475 <v:imagedata src="Fit%20Peaks_files/image046.png" o:title=""/>
     2476</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=303
     2477src="Fit%20Peaks_files/image069.png" v:shapes="Picture_x0020_48"><![endif]></span><span
    25252478style='mso-spacerun:yes'> </span></p>
    25262479
    … …  
    25282481set for you. This concludes this exercise; <b style='mso-bidi-font-weight:normal'><span
    25292482style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2530 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2531 minor-latin'>Save</span></b> the project file as it is needed for the sucrose <b
    2532 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2533 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2534 Calibri;mso-bidi-theme-font:minor-latin'>Charge Flipping</span></b> exercise.
    2535 The features of the <b style='mso-bidi-font-weight:normal'><span
    2536 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2537 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2538 minor-latin'>Phase Data</span></b> window will be presented in other exercises.</p>
     2483mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
     2484the project file as it is needed for the sucrose <b style='mso-bidi-font-weight:
     2485normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2486minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Charge
     2487Flipping</span></b> exercise. The features of the <b style='mso-bidi-font-weight:
     2488normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2489minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
     2490Data</span></b> window will be presented in other exercises.</p>
    25392491
    25402492<p class=MsoNormal><o:p>&nbsp;</o:p></p>
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