Changeset 617
- Timestamp:
- May 16, 2012 6:47:04 PM (11 years ago)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
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trunk/help/Fit Peaks.htm
r602 r617 23 23 <o:Author>Von Dreele</o:Author> 24 24 <o:LastAuthor>Von Dreele</o:LastAuthor> 25 <o:Revision>1 3</o:Revision>26 <o:TotalTime>2 38</o:TotalTime>25 <o:Revision>14</o:Revision> 26 <o:TotalTime>251</o:TotalTime> 27 27 <o:Created>2012-05-05T16:28:00Z</o:Created> 28 <o:LastSaved>2012-05- 07T21:46:00Z</o:LastSaved>28 <o:LastSaved>2012-05-16T23:47:00Z</o:LastSaved> 29 29 <o:Pages>9</o:Pages> 30 <o:Words>178 9</o:Words>31 <o:Characters>10 202</o:Characters>30 <o:Words>1781</o:Words> 31 <o:Characters>10154</o:Characters> 32 32 <o:Company>Argonne National Laboratory</o:Company> 33 <o:Lines>8 5</o:Lines>33 <o:Lines>84</o:Lines> 34 34 <o:Paragraphs>23</o:Paragraphs> 35 <o:CharactersWithSpaces>119 68</o:CharactersWithSpaces>35 <o:CharactersWithSpaces>11912</o:CharactersWithSpaces> 36 36 <o:Version>14.00</o:Version> 37 37 </o:DocumentProperties> … … 44 44 <!--[if gte mso 9]><xml> 45 45 <w:WordDocument> 46 <w:Zoom>FullPage</w:Zoom> 46 47 <w:SpellingState>Clean</w:SpellingState> 47 48 <w:GrammarState>Clean</w:GrammarState> … … 1115 1116 </style> 1116 1117 <![endif]--><!--[if gte mso 9]><xml> 1117 <o:shapedefaults v:ext="edit" spidmax="102 6"/>1118 <o:shapedefaults v:ext="edit" spidmax="1027"/> 1118 1119 </xml><![endif]--><!--[if gte mso 9]><xml> 1119 1120 <o:shapelayout v:ext="edit"> … … 1143 1144 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1144 1145 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1145 minor-latin'>Data/Read powder data</span></b> menu item to read the data file into 1146 the current GSAS-II project. This read option is set to read any of the powder 1147 data formats (except neutron TOF time map files) defined for GSAS (angles in <span 1148 class=SpellE>centidegrees</span>). It will also read the <span class=SpellE><b 1149 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1150 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1151 minor-latin'>xye</span></b></span> format (angles in degrees) used by <span 1152 class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'> </span>Change 1153 the file directory to <b style='mso-bidi-font-weight:normal'><span 1154 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1155 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Exercises/LaB6</span></b><span 1156 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1157 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> to find the 1158 file; you may need to change the file type to <b style='mso-bidi-font-weight: 1159 normal'>All files (*.*)</b> to find the desired file.</span></p> 1146 minor-latin'>Data/Read powder data</span></b> menu item to read the data file 1147 into the current GSAS-II project. This read option is set to read any of the 1148 powder data formats (except neutron TOF time map files) defined for GSAS 1149 (angles in <span class=SpellE>centidegrees</span>). It will also read the <span 1150 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1151 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1152 minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format 1153 (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span 1154 style='mso-spacerun:yes'> </span>Change the file directory to <b 1155 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1156 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1157 minor-latin'>Exercises/LaB6</span></b><span style='font-family:"Calibri","sans-serif"; 1158 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1159 minor-latin'> to find the file; you may need to change the file type to <b 1160 style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired 1161 file.</span></p> 1160 1162 1161 1163 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span … … 1220 1222 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/> 1221 1223 <o:lock v:ext="edit" aspectratio="t"/> 1222 </v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i104 7" type="#_x0000_t75"1224 </v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1046" type="#_x0000_t75" 1223 1225 style='width:225pt;height:187.5pt;visibility:visible;mso-wrap-style:square'> 1224 1226 <v:imagedata src="Fit%20Peaks_files/image001.png" o:title=""/> … … 1230 1232 1231 1233 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1232 id="Picture_x0020_2" o:spid="_x0000_i104 6" type="#_x0000_t75" style='width:525pt;1234 id="Picture_x0020_2" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:525pt; 1233 1235 height:450pt;visibility:visible;mso-wrap-style:square'> 1234 1236 <v:imagedata src="Fit%20Peaks_files/image002.png" o:title=""/> … … 1266 1268 1267 1269 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1268 id=" Picture_x0020_4" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:225pt;1269 height:120pt;visibility:visible;mso-wrap-style:square'>1270 id="_x0000_i1044" type="#_x0000_t75" style='width:225pt;height:120pt; 1271 visibility:visible;mso-wrap-style:square'> 1270 1272 <v:imagedata src="Fit%20Peaks_files/image003.png" o:title=""/> 1271 1273 </v:shape><![endif]--><![if !vml]><img border=0 width=300 height=160 1272 src="Fit%20Peaks_files/image003.png" v:shapes=" Picture_x0020_4"><![endif]></span></p>1274 src="Fit%20Peaks_files/image003.png" v:shapes="_x0000_i1044"><![endif]></span></p> 1273 1275 1274 1276 <h2>Step 3: Determine Peak Positions</h2> … … 1295 1297 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Click 1296 1298 on the Zoom button, <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1297 id=" _x0000_i1044" type="#_x0000_t75" style='width:21.75pt;height:18.75pt;1298 visibility:visible;mso-wrap-style:square'>1299 id="Picture_x0020_4" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:21.75pt; 1300 height:18.75pt;visibility:visible;mso-wrap-style:square'> 1299 1301 <v:imagedata src="Fit%20Peaks_files/image004.jpg" o:title="" croptop="1f" 1300 1302 cropbottom="-1f" cropleft="35827f" cropright="19224f"/> 1301 1303 </v:shape><![endif]--><![if !vml]><img border=0 width=29 height=25 1302 src="Fit%20Peaks_files/image005.jpg" v:shapes=" _x0000_i1044"><![endif]></span>,1304 src="Fit%20Peaks_files/image005.jpg" v:shapes="Picture_x0020_4"><![endif]></span>, 1303 1305 then press the left mouse in one corner of the region to be used; holding the 1304 1306 mouse button down, drag over the region to the opposite corner; a box will be … … 1311 1313 style='mso-bidi-font-weight:normal'>Important</b>: Click on the Zoom <span 1312 1314 style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5" 1313 o:spid="_x0000_i104 3" type="#_x0000_t75" style='width:23.25pt;height:20.25pt;1315 o:spid="_x0000_i1042" type="#_x0000_t75" style='width:23.25pt;height:20.25pt; 1314 1316 visibility:visible;mso-wrap-style:square'> 1315 1317 <v:imagedata src="Fit%20Peaks_files/image004.jpg" o:title="" croptop="1f" … … 1331 1333 <p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space: 1332 1334 auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6" 1333 o:spid="_x0000_i104 2" type="#_x0000_t75" style='width:525pt;height:450pt;1335 o:spid="_x0000_i1041" type="#_x0000_t75" style='width:525pt;height:450pt; 1334 1336 visibility:visible;mso-wrap-style:square'> 1335 1337 <v:imagedata src="Fit%20Peaks_files/image007.png" o:title=""/> … … 1345 1347 <p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space: 1346 1348 auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7" 1347 o:spid="_x0000_i104 1" type="#_x0000_t75" style='width:401.25pt;height:262.5pt;1349 o:spid="_x0000_i1040" type="#_x0000_t75" style='width:401.25pt;height:262.5pt; 1348 1350 visibility:visible;mso-wrap-style:square'> 1349 1351 <v:imagedata src="Fit%20Peaks_files/image008.png" o:title=""/> … … 1395 1397 1396 1398 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1397 id="Picture_x0020_8" o:spid="_x0000_i10 40" type="#_x0000_t75" style='width:525pt;1399 id="Picture_x0020_8" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt; 1398 1400 height:450pt;visibility:visible;mso-wrap-style:square'> 1399 1401 <v:imagedata src="Fit%20Peaks_files/image009.png" o:title=""/> … … 1402 1404 1403 1405 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1404 id="Picture_x0020_9" o:spid="_x0000_i103 9" type="#_x0000_t75" style='width:401.25pt;1406 id="Picture_x0020_9" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:401.25pt; 1405 1407 height:262.5pt;visibility:visible;mso-wrap-style:square'> 1406 1408 <v:imagedata src="Fit%20Peaks_files/image010.png" o:title=""/> … … 1411 1413 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 1412 1414 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Now 1413 add refinement of the peak positions. This can be done by clicking on all the refinement1414 flags for the individual peaks or it is possible to set them all at the same 1415 t ime using this recipe: </p>1415 add refinement of the peak positions. This can be done by clicking on all the 1416 refinement flags for the individual peaks or it is possible to set them all at 1417 the same time using this recipe: </p> 1416 1418 1417 1419 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: … … 1420 1422 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 1421 1423 class=GramE>single-click</span> on any value in the table to select it, for 1422 example the first peak position. A black box appears around the value. If the 1423 field if opened for editing (the box turns to blue), select a different item in 1424 the table.</p> 1424 example the first peak position. A black box appears around the value. </p> 1425 1425 1426 1426 <p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto; … … 1456 1456 1457 1457 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1458 id="Picture_x0020_10" o:spid="_x0000_i103 8" type="#_x0000_t75" style='width:422.25pt;1458 id="Picture_x0020_10" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:422.25pt; 1459 1459 height:154.5pt;visibility:visible;mso-wrap-style:square'> 1460 1460 <v:imagedata src="Fit%20Peaks_files/image011.png" o:title=""/> … … 1466 1466 coefficients; + marks show the individual values based on the sig & gam 1467 1467 values for the peaks in Peak List. Select the refine flag checkbox for Gaussian 1468 U, V, W, and Lorentzian X, Y. </p> 1468 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1469 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1470 minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span 1471 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1472 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>V</span></b>, 1473 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1474 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1475 minor-latin'>W</span></b>, and Lorentzian <b style='mso-bidi-font-weight:normal'><span 1476 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1477 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>, 1478 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1479 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1480 minor-latin'>Y</span></b>. </p> 1469 1481 1470 1482 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span … … 1482 1494 1483 1495 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1484 id="Picture_x0020_11" o:spid="_x0000_i103 7" type="#_x0000_t75" style='width:525pt;1496 id="Picture_x0020_11" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt; 1485 1497 height:450pt;visibility:visible;mso-wrap-style:square'> 1486 1498 <v:imagedata src="Fit%20Peaks_files/image012.png" o:title=""/> … … 1513 1525 1514 1526 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1515 id="Picture_x0020_12" o:spid="_x0000_i103 6" type="#_x0000_t75" style='width:367.5pt;1527 id="Picture_x0020_12" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:367.5pt; 1516 1528 height:225pt;visibility:visible;mso-wrap-style:square'> 1517 1529 <v:imagedata src="Fit%20Peaks_files/image013.png" o:title=""/> … … 1520 1532 1521 1533 <p class=MsoNormal>Note that by default all peaks are selected to be used. You 1522 may choose to not use a fitted peak (e.g. if suspected as from a contaminant).</p> 1534 may choose to not use a fitted peak (e.g. if suspected it is from a 1535 contaminant).</p> 1523 1536 1524 1537 <h2><span class=GramE>Step 6.</span> Run <span class=SpellE>Autoindexing</span></h2> … … 1531 1544 1532 1545 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1533 id="Picture_x0020_13" o:spid="_x0000_i103 5" type="#_x0000_t75" style='width:527.25pt;1546 id="Picture_x0020_13" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:527.25pt; 1534 1547 height:204pt;visibility:visible;mso-wrap-style:square'> 1535 1548 <v:imagedata src="Fit%20Peaks_files/image014.png" o:title=""/> … … 1551 1564 1552 1565 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1553 id="Picture_x0020_14" o:spid="_x0000_i103 4" type="#_x0000_t75" style='width:527.25pt;1566 id="Picture_x0020_14" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:527.25pt; 1554 1567 height:376.5pt;visibility:visible;mso-wrap-style:square'> 1555 1568 <v:imagedata src="Fit%20Peaks_files/image015.png" o:title=""/> … … 1566 1579 dashed red lines. Sliding the cursor over these lines shows a small popup 1567 1580 window with the indexed <span class=SpellE>hkl</span> for them. Note how the 1568 first cell in the list (M20 =2961.34) with a=5.87864 Å generates very many lines1569 with no corresponding peaks </p>1581 first cell in the list (M20~3000) with a=5.87864 Å generates very many lines 1582 with no corresponding peaks (NB: this solution might not always show up!)</p> 1570 1583 1571 1584 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1572 id="Picture_x0020_15" o:spid="_x0000_i103 3" type="#_x0000_t75" style='width:525pt;1585 id="Picture_x0020_15" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt; 1573 1586 height:450pt;visibility:visible;mso-wrap-style:square'> 1574 1587 <v:imagedata src="Fit%20Peaks_files/image016.png" o:title=""/> … … 1577 1590 style='mso-spacerun:yes'> </span></p> 1578 1591 1579 <p class=MsoNormal><span class=GramE>while</span> the (M20 =609.02) cell with1592 <p class=MsoNormal><span class=GramE>while</span> the (M20~600) cell with 1580 1593 a=2.93932 Å generates not enough lines to match all the peaks</p> 1581 1594 1582 1595 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1583 id="Picture_x0020_16" o:spid="_x0000_i103 2" type="#_x0000_t75" style='width:525pt;1596 id="Picture_x0020_16" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt; 1584 1597 height:450pt;visibility:visible;mso-wrap-style:square'> 1585 1598 <v:imagedata src="Fit%20Peaks_files/image017.png" o:title=""/> … … 1589 1602 <h2><span class=GramE>Step 8.</span> Select/Refine Cell</h2> 1590 1603 1591 <p class=MsoNormal>Select the cell with M20 = 2961.34with a = 4.1568 Å. This1604 <p class=MsoNormal>Select the cell with M20 ~ 2900 with a = 4.1568 Å. This 1592 1605 indexes all peaks with almost a perfect fit to the peak positions (compare 1593 1606 dashed red lines to solid blue ones). Import the cell information using the <b … … 1613 1626 1614 1627 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1615 id="Picture_x0020_17" o:spid="_x0000_i103 1" type="#_x0000_t75" style='width:527.25pt;1628 id="Picture_x0020_17" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:527.25pt; 1616 1629 height:334.5pt;visibility:visible;mso-wrap-style:square'> 1617 1630 <v:imagedata src="Fit%20Peaks_files/image018.png" o:title=""/> … … 1682 1695 1683 1696 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1684 id="Picture_x0020_18" o:spid="_x0000_i10 30" type="#_x0000_t75" style='width:525pt;1697 id="Picture_x0020_18" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt; 1685 1698 height:450pt;visibility:visible;mso-wrap-style:square'> 1686 1699 <v:imagedata src="Fit%20Peaks_files/image019.png" o:title=""/> … … 1693 1706 <h2>Step 2 Set limits</h2> 1694 1707 1695 <p class=MsoNormal>Set the limits as 3 and 10.</p> 1708 <p class=MsoNormal>Set the limits as <b style='mso-bidi-font-weight:normal'><span 1709 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1710 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>3</span></b> 1711 and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1712 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1713 minor-latin'>10</span></b>.</p> 1696 1714 1697 1715 <h2>Step 3 Pick peaks</h2> … … 1702 1720 might be from a second phase? Well see later).</p> 1703 1721 1704 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1705 id="Picture_x0020_19" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt; 1706 height:450pt;visibility:visible;mso-wrap-style:square'> 1722 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_s1026" 1723 type="#_x0000_t75" style='position:absolute;margin-left:0;margin-top:0; 1724 width:525pt;height:450pt;z-index:251658240;visibility:visible; 1725 mso-wrap-style:square;mso-wrap-distance-left:9pt;mso-wrap-distance-top:0; 1726 mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0; 1727 mso-position-horizontal:left;mso-position-horizontal-relative:text; 1728 mso-position-vertical:top;mso-position-vertical-relative:text'> 1707 1729 <v:imagedata src="Fit%20Peaks_files/image020.png" o:title=""/> 1708 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 1709 src="Fit%20Peaks_files/image020.png" v:shapes="Picture_x0020_19"><![endif]></span></p> 1730 <w:wrap type="square"/> 1731 </v:shape><![endif]--><![if !vml]><img width=700 height=600 1732 src="Fit%20Peaks_files/image020.png" align=left hspace=12 v:shapes="Picture_x0020_19"><![endif]><br 1733 clear=all style='mso-special-character:line-break'> 1734 </p> 1710 1735 1711 1736 <h2><span class=GramE>Step 4.</span> Refine peaks</h2> 1712 1737 1713 1738 <p class=MsoNormal>Following the steps above, refine the peaks and the profile 1714 shape parameters in Instrument parameters. You will be asked for a project file 1715 name at the first refinement (I used <span class=SpellE>jadarite</span>). In 1716 the end my refinement converged at <span class=SpellE>Rwp</span>=13.18% and 1717 some peaks do show some discrepancy as the sample is more complex than the 1718 simple U, V, W, X, Y model can accommodate. However, this is good enough to 1719 proceed.</p> 1739 shape parameters in <b style='mso-bidi-font-weight:normal'><span 1740 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1741 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>. 1742 You will be asked for a project file name at the first refinement (I used <span 1743 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1744 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1745 minor-latin;mso-bidi-theme-font:minor-latin'>jadarite</span></b></span><b 1746 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1747 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1748 minor-latin'></span></b>). In the end my refinement converged at <span 1749 class=SpellE>Rwp</span>=13.18% and some peaks do show some discrepancy as the 1750 sample is more complex than the simple <b style='mso-bidi-font-weight:normal'><span 1751 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1752 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>, 1753 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1754 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1755 minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:normal'><span 1756 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1757 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>W</span></b>, 1758 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1759 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1760 minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:normal'><span 1761 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1762 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Y</span></b> 1763 model can accommodate. However, this is good enough to proceed.</p> 1720 1764 1721 1765 <h2><span class=GramE>Step 5.</span> Prepare Indexing Peak List</h2> … … 1783 1827 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1784 1828 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make new 1785 phase</span></b> for the indexed cell (I called it kryptonite) and set the 1786 space group in the Phase Data for kryptonite window.</p> 1829 phase</span></b> for the indexed cell (I called it <b style='mso-bidi-font-weight: 1830 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1831 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>kryptonite</span></b>) 1832 and set the space group in the <b style='mso-bidi-font-weight:normal'><span 1833 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1834 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase Data 1835 for kryptonite</span></b> window.</p> 1787 1836 1788 1837 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1806 1855 src="Fit%20Peaks_files/image024.png" v:shapes="Picture_x0020_23"><![endif]></span></p> 1807 1856 1808 <p class=MsoNormal>This concludes this exercise. The features of the Phase Data 1809 window will be presented in other exercises.</p> 1857 <p class=MsoNormal>This concludes this exercise. The features of the <b 1858 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1859 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1860 minor-latin'>Phase Data</span></b> window will be presented in other exercises.</p> 1810 1861 1811 1862 </div>
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