Changeset 2794 for Tutorials


Ignore:
Timestamp:
Apr 19, 2017 12:21:47 PM (5 years ago)
Author:
vondreele
Message:

update the SAseqref tutorial

Location:
Tutorials/SAseqref
Files:
6 added
6 deleted
2 edited

Legend:

Unmodified
Added
Removed
  • Tutorials/SAseqref/Sequential Refinement of Small Angle Scattering Data.htm

    r2390 r2794  
    2424 <o:DocumentProperties>
    2525  <o:Author>Von Dreele</o:Author>
    26   <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>19</o:Revision>
    28   <o:TotalTime>2550</o:TotalTime>
     26  <o:LastAuthor>vondreele</o:LastAuthor>
     27  <o:Revision>20</o:Revision>
     28  <o:TotalTime>2626</o:TotalTime>
    2929  <o:Created>2014-05-03T14:24:00Z</o:Created>
    30   <o:LastSaved>2016-07-28T18:48:00Z</o:LastSaved>
    31   <o:Pages>1</o:Pages>
    32   <o:Words>1531</o:Words>
    33   <o:Characters>8730</o:Characters>
     30  <o:LastSaved>2017-04-19T17:19:00Z</o:LastSaved>
     31  <o:Pages>26</o:Pages>
     32  <o:Words>1538</o:Words>
     33  <o:Characters>8773</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    35   <o:Lines>72</o:Lines>
     35  <o:Lines>73</o:Lines>
    3636  <o:Paragraphs>20</o:Paragraphs>
    37   <o:CharactersWithSpaces>10241</o:CharactersWithSpaces>
     37  <o:CharactersWithSpaces>10291</o:CharactersWithSpaces>
    3838  <o:Version>16.00</o:Version>
    3939 </o:DocumentProperties>
     
    4848<!--[if gte mso 9]><xml>
    4949 <w:WordDocument>
     50  <w:View>Print</w:View>
    5051  <w:SpellingState>Clean</w:SpellingState>
    5152  <w:GrammarState>Clean</w:GrammarState>
     
    660661 /* Font Definitions */
    661662 @font-face
     663        {font-family:"Cambria Math";
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    11751183        mso-ascii-theme-font:minor-latin;
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    1177         mso-hansi-theme-font:minor-latin;}
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     1186        mso-bidi-font-family:"Times New Roman";
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    11781188table.MsoTableGrid
    11791189        {mso-style-name:"Table Grid";
     
    12281238style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
    12291239the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1230 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1231 Calibri;mso-bidi-theme-font:minor-latin'>Import/Small Angle Data/from q (A-1)
    1232 step X-ray QIE data file</span></b> menu item to read the data files into
    1233 GSAS-II. This read option is set to read three column small angle scattering
    1234 data (SASD) as Q in Å<sup>-1</sup>, intensity and estimated standard deviation
    1235 in intensity; there may be a header with metadata information in the front of
    1236 this file.<span style='mso-spacerun:yes'>  </span>It will read multiple files
    1237 from a single directory. Change the file directory to <span class=SpellE><b
    1238 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1239 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1240 Calibri;mso-bidi-theme-font:minor-latin'>SAseqref</span></b></span><b
    1241 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1242 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1243 Calibri;mso-bidi-theme-font:minor-latin'>/data</span></b><span
    1244 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1245 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1240mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1241minor-latin'>Import/Small Angle Data/from q (A-1) step X-ray QIE data file</span></b>
     1242menu item to read the data files into GSAS-II. This read option is set to read
     1243three column small angle scattering data (SASD) as Q in Å<sup>-1</sup>,
     1244intensity and estimated standard deviation in intensity; there may be a header
     1245with metadata information in the front of this file.<span
     1246style='mso-spacerun:yes'>  </span>It will read multiple files from a single
     1247directory. Change the file directory to <span class=SpellE><b style='mso-bidi-font-weight:
     1248normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1249minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SAseqref</span></b></span><b
     1250style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1251mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1252minor-latin'>/data</span></b><span style='font-family:"Calibri",sans-serif;
     1253mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    12461254minor-latin'> to find the files.</span></p>
    12471255
     
    12501258style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    12511259the six<span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1252 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1253 minor-latin'> data</span> files with ‘<span class=SpellE><b style='mso-bidi-font-weight:
    1254 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1255 minor-latin;mso-hansi-theme-font:minor-latin'>Ludox</span></b></span>’ in their
    1256 name in the first dialog and press <b style='mso-bidi-font-weight:normal'><span
    1257 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1258 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1259 minor-latin'>Open</span></b>. All six will immediately be read into GSAS-II;
    1260 you will have to select the <b style='mso-bidi-font-weight:normal'><span
    1261 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1262 mso-hansi-theme-font:minor-latin'>any file (*.*)</span></b> filter to see them.</p>
     1260mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> data</span>
     1261files with ‘<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1262style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1263mso-hansi-theme-font:minor-latin'>Ludox</span></b></span>’ in their name in the
     1264first dialog and press <b style='mso-bidi-font-weight:normal'><span
     1265style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1266mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.
     1267All six will immediately be read into GSAS-II; you will have to select the <b
     1268style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1269mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>any file
     1270(*.*)</span></b> filter to see them.</p>
    12631271
    12641272<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
     
    12661274<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
    12671275style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1268 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1269 minor-latin'>GSAS-II data tree</span></b> window will have several entries and
    1270 the plot window will show the SASD pattern for one as a log-log plot of
    1271 intensity vs. Q; enter ‘<b style='mso-bidi-font-weight:normal'><span
    1272 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1273 mso-hansi-theme-font:minor-latin'>m</span></b>’ on the plot. Now all are shown;
    1274 one shows error bars (<b style='mso-bidi-font-weight:normal'><span
    1275 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1276 mso-hansi-theme-font:minor-latin'>SASD S49_Ludox6_1pct.dat</span></b>) as it is
    1277 the selected tree entry and the others as lines.</p>
     1276mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
     1277tree</span></b> window will have several entries and the plot window will show
     1278the SASD pattern for one as a log-log plot of intensity vs. Q; enter ‘<b
     1279style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1280mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>m</span></b>’
     1281on the plot. Now all are shown; one shows error bars (<b style='mso-bidi-font-weight:
     1282normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1283minor-latin;mso-hansi-theme-font:minor-latin'>SASD S49_Ludox6_1pct.dat</span></b>)
     1284as it is the selected tree entry and the others as lines.</p>
    12781285
    12791286<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
     
    13201327
    13211328<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1322  id="_x0000_i1055" type="#_x0000_t75" style='width:225pt;height:195pt;
     1329 id="_x0000_i1055" type="#_x0000_t75" style='width:225pt;height:96.75pt;
    13231330 visibility:visible;mso-wrap-style:square'>
    1324  <v:imagedata src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image002.png"
    1325   o:title=""/>
    1326 </v:shape><![endif]--><![if !vml]><img width=300 height=260
    1327 src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image002.png"
     1331 <v:imagedata src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image033.png"
     1332  o:title=""/>
     1333</v:shape><![endif]--><![if !vml]><img width=300 height=129
     1334src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image033.png"
    13281335v:shapes="_x0000_i1055"><![endif]></span><span
    13291336style='mso-spacerun:yes'> </span></p>
     
    13331340<p class=MsoNormal>To copy these limits to the other data sets use the <b
    13341341style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1335 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Copy</span></b>
     1342mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit Limits/Copy</span></b>
    13361343command from the data window menu; a popup window will give the selection of
    13371344targets.<br>
     
    13661373style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13671374mso-hansi-theme-font:minor-latin;mso-no-proof:yes'>UserSubstances.py</span></b><span
    1368 style='mso-no-proof:yes'>; this is read after Substances.py when you load
    1369 substances for your selection. </span>Select <b style='mso-bidi-font-weight:
    1370 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1371 minor-latin;mso-hansi-theme-font:minor-latin'>Substances</span></b> from the
    1372 GSAS-II tree. Then do <b style='mso-bidi-font-weight:normal'><span
    1373 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1374 mso-hansi-theme-font:minor-latin'>Edit/Load</span></b> substance from the menu;
    1375 a popup window will appear with possible selections</p>
     1375style='mso-no-proof:yes'>; this is read after Substances.py when you load substances
     1376for your selection. </span>Select <b style='mso-bidi-font-weight:normal'><span
     1377style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1378mso-hansi-theme-font:minor-latin'>Substances</span></b> from the GSAS-II tree.
     1379Then do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     1380style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1381mso-hansi-theme-font:minor-latin'>Edit</span></b></span><b style='mso-bidi-font-weight:
     1382normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1383minor-latin;mso-hansi-theme-font:minor-latin'> substance/Load substance</span></b>
     1384from the menu; a popup window will appear with possible selections</p>
    13761385
    13771386<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    13951404
    13961405<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1397  id="Picture_x0020_28" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:259.5pt;
    1398  height:195pt;visibility:visible;mso-wrap-style:square'>
    1399  <v:imagedata src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image005.png"
    1400   o:title=""/>
    1401 </v:shape><![endif]--><![if !vml]><img width=346 height=260
    1402 src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image005.png"
    1403 v:shapes="Picture_x0020_28"><![endif]></span><span
     1406 id="_x0000_i1052" type="#_x0000_t75" style='width:280.5pt;height:246pt;
     1407 visibility:visible;mso-wrap-style:square'>
     1408 <v:imagedata src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image034.png"
     1409  o:title=""/>
     1410</v:shape><![endif]--><![if !vml]><img width=374 height=328
     1411src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image034.png"
     1412v:shapes="_x0000_i1052"><![endif]></span><span
    14041413style='mso-spacerun:yes'> </span></p>
    14051414
     
    14071416
    14081417<p class=MsoNormal>If desired, you can load/add as many substances as you want
    1409 to this list; you can also delete any of them (except vacuum). The composition,
    1410 volume occupied by the atoms in the composition and the density are given for
    1411 each substance. These can each be edited; the other values will change
    1412 accordingly. Since silica wasn’t in the list of known substances, do <b
    1413 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1414 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Add
    1415 substance</span></b> to create it; you will be asked for a name – enter <b
    1416 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1417 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>silica</span></b>
    1418 and then a periodic table of the elements will be shown. Select <b
    1419 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1420 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Si</span></b>
    1421 and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1422 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>O</span></b></p>
    1423 
    1424 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1425  id="_x0000_i1051" type="#_x0000_t75" style='width:435pt;height:270pt;
    1426  visibility:visible;mso-wrap-style:square'>
     1418to this list; you can also delete any of them (except vacuum or unit scatter).
     1419The composition, volume occupied by the atoms in the composition and the
     1420density are given for each substance. These can each be edited; the other
     1421values will change accordingly. Since silica wasn’t in the list of known
     1422substances, do <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1423"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1424minor-latin'>Edit substance/Add substance</span></b> to create it; you will be
     1425asked for a name – enter <b style='mso-bidi-font-weight:normal'><span
     1426style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1427mso-hansi-theme-font:minor-latin'>silica</span></b> and then a periodic table
     1428of the elements will be shown. Select <b style='mso-bidi-font-weight:normal'><span
     1429style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1430mso-hansi-theme-font:minor-latin'>Si</span></b> and <b style='mso-bidi-font-weight:
     1431normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1432minor-latin;mso-hansi-theme-font:minor-latin'>O</span></b></p>
     1433
     1434<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1435 id="Picture_x0020_6" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:435pt;
     1436 height:270pt;visibility:visible;mso-wrap-style:square'>
    14271437 <v:imagedata src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image006.png"
    14281438  o:title=""/>
    14291439</v:shape><![endif]--><![if !vml]><img width=580 height=360
    14301440src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image006.png"
    1431 v:shapes="_x0000_i1051"><![endif]></span><span
     1441v:shapes="Picture_x0020_6"><![endif]></span><span
    14321442style='mso-spacerun:yes'> </span></p>
    14331443
     
    14401450
    14411451<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1442  id="Picture_x0020_30" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:259.5pt;
    1443  height:282.75pt;visibility:visible;mso-wrap-style:square'>
    1444  <v:imagedata src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image007.png"
    1445   o:title=""/>
    1446 </v:shape><![endif]--><![if !vml]><img width=346 height=377
    1447 src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image007.png"
    1448 v:shapes="Picture_x0020_30"><![endif]></span></p>
     1452 id="Picture_x0020_35" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:280.5pt;
     1453 height:350.25pt;visibility:visible;mso-wrap-style:square'>
     1454 <v:imagedata src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image035.png"
     1455  o:title=""/>
     1456</v:shape><![endif]--><![if !vml]><img width=374 height=467
     1457src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image035.png"
     1458v:shapes="Picture_x0020_35"><![endif]></span></p>
    14491459
    14501460<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    14581468
    14591469<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1460  id="Picture_x0020_8" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:259.5pt;
    1461  height:282.75pt;visibility:visible;mso-wrap-style:square'>
    1462  <v:imagedata src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image008.png"
    1463   o:title=""/>
    1464 </v:shape><![endif]--><![if !vml]><img width=346 height=377
    1465 src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image008.png"
    1466 v:shapes="Picture_x0020_8"><![endif]></span><span
     1470 id="_x0000_i1049" type="#_x0000_t75" style='width:280.5pt;height:350.25pt;
     1471 visibility:visible;mso-wrap-style:square'>
     1472 <v:imagedata src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image036.png"
     1473  o:title=""/>
     1474</v:shape><![endif]--><![if !vml]><img width=374 height=467
     1475src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image036.png"
     1476v:shapes="_x0000_i1049"><![endif]></span><span
    14671477style='mso-spacerun:yes'> </span></p>
    14681478
     
    14721482style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    14731483mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> GSAS-II tree
    1474 item if needed). The resonant scattering value is used for contrast
    1475 calculations.</p>
     1484item if needed). The real density value is used for contrast calculations.</p>
    14761485
    14771486<p class=MsoNormal>Just as for Limits, this information needs to be copied to
    14781487the other SASD entries in the GSAS-II tree. Do <b style='mso-bidi-font-weight:
    14791488normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1480 minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Copy substances</span></b>
     1489minor-latin;mso-hansi-theme-font:minor-latin'>Edit substance/Copy substances</span></b>
    14811490from the data window menu and follow the same selection procedure as you used
    14821491for limits above.</p>
     
    17101719
    17111720<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1712  id="Picture_x0020_37" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
    1713  height:450pt;visibility:visible;mso-wrap-style:square'>
     1721 id="_x0000_i1040" type="#_x0000_t75" style='width:525pt;height:450pt;
     1722 visibility:visible;mso-wrap-style:square'>
    17141723 <v:imagedata src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image017.png"
    17151724  o:title=""/>
    17161725</v:shape><![endif]--><![if !vml]><img width=700 height=600
    17171726src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image017.png"
    1718 v:shapes="Picture_x0020_37"><![endif]></span></p>
     1727v:shapes="_x0000_i1040"><![endif]></span></p>
    17191728
    17201729<h2>Step 6: Initial refinement</h2>
     
    17311740
    17321741<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1733  id="Picture_x0020_38" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:384.75pt;
    1734  height:358.5pt;visibility:visible;mso-wrap-style:square'>
     1742 id="_x0000_i1039" type="#_x0000_t75" style='width:384.75pt;height:358.5pt;
     1743 visibility:visible;mso-wrap-style:square'>
    17351744 <v:imagedata src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image018.png"
    17361745  o:title=""/>
    17371746</v:shape><![endif]--><![if !vml]><img width=513 height=478
    17381747src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image018.png"
    1739 v:shapes="Picture_x0020_38"><![endif]></span></p>
     1748v:shapes="_x0000_i1039"><![endif]></span></p>
    17401749
    17411750<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    18431852
    18441853<p class=MsoNormal>Note the comment in the plot status bar: double click on the
    1845 <span class=GramE><b style='mso-bidi-font-weight:normal'><span
    1846 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1847 mso-hansi-theme-font:minor-latin'>0;Volume</span></b></span> and a new plot
    1848 will appear.</p>
     1854<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1855mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0<span
     1856class=GramE>;Volume</span></span></b> and a new plot will appear.</p>
    18491857
    18501858<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    18721880mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>fraction</span></b>
    18731881and the plot will be redrawn (it may require selection of another column &amp;
    1874 then <span class=GramE><b style='mso-bidi-font-weight:normal'><span
    1875 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1876 mso-hansi-theme-font:minor-latin'>0;Volume</span></b></span> to make it
    1877 appear).</p>
     1882then <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1883mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0<span
     1884class=GramE>;Volume</span></span></b> to make it appear).</p>
    18781885
    18791886<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    18891896
    18901897<p class=MsoNormal>It is gratifying how this relation between Volume and the
    1891 composition is linear. You can now determine the slope &amp; intercept (or fit to
    1892 some other function!) directly with GSAS-II; do <b style='mso-bidi-font-weight:
    1893 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1894 minor-latin;mso-hansi-theme-font:minor-latin'>Parametric Fit/Add function</span></b>
     1898composition is linear. You can now determine the slope &amp; intercept (or fit
     1899to some other function!) directly with GSAS-II; do <b style='mso-bidi-font-weight:
     1900normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1901minor-latin;mso-hansi-theme-font:minor-latin'>Parametric Fit/Add equation</span></b>
    18951902and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18961903mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Expression
     
    19141921style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19151922mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sequential
    1916 results</span></b> table. Select <span class=GramE><b style='mso-bidi-font-weight:
    1917 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1918 minor-latin;mso-hansi-theme-font:minor-latin'>0;Volume</span></b></span> and
    1919 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1923results</span></b> table. Select <b style='mso-bidi-font-weight:normal'><span
     1924style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1925mso-hansi-theme-font:minor-latin'>0<span class=GramE>;Volume</span></span></b>
     1926and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19201927mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Expression
    19211928Editor</span></b> will reappear.</p>
     
    19321939<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    19331940
    1934 <p class=MsoNormal>Next enter the function you wish to use in fitting <span
    1935 class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1936 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1937 minor-latin'>0:Volume</span></b></span>; enter <b style='mso-bidi-font-weight:
     1941<p class=MsoNormal>Next enter the function you wish to use in fitting <b
     1942style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1943mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0<span
     1944class=GramE>:Volume</span></span></b>; enter <b style='mso-bidi-font-weight:
    19381945normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    19391946minor-latin;mso-hansi-theme-font:minor-latin'>m*<span class=SpellE>x+b</span></span></b>
     
    19721979style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19731980mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Global</span></b>;
    1974 a new dialog box will appear giving you two choices.</p>
    1975 
    1976 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1977  id="Picture_x0020_29" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:468.75pt;
     1981a new dialog box will appear giving you several choices.</p>
     1982
     1983<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1984 id="Picture_x0020_37" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:468pt;
    19781985 height:187.5pt;visibility:visible;mso-wrap-style:square'>
    1979  <v:imagedata src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image029.png"
    1980   o:title=""/>
    1981 </v:shape><![endif]--><![if !vml]><img width=625 height=250
    1982 src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image029.png"
    1983 v:shapes="Picture_x0020_29"><![endif]></span></p>
    1984 
    1985 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1986 
    1987 <p class=MsoNormal>Select the 2<sup>nd</sup> line (<b style='mso-bidi-font-weight:
    1988 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1989 minor-latin;mso-hansi-theme-font:minor-latin'>fraction
    1990 </span></b>); it will
    1991 appear in blue. Then press <b style='mso-bidi-font-weight:normal'><span
    1992 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1993 mso-hansi-theme-font:minor-latin'>OK</span></b>; the <b style='mso-bidi-font-weight:
    1994 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1995 minor-latin;mso-hansi-theme-font:minor-latin'>Expression Editor</span></b> will
    1996 reappear with more information.</p>
     1986 <v:imagedata src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image037.png"
     1987  o:title=""/>
     1988</v:shape><![endif]--><![if !vml]><img width=624 height=250
     1989src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image037.png"
     1990v:shapes="Picture_x0020_37"><![endif]></span></p>
     1991
     1992<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1993
     1994<p class=MsoNormal>Select the last line (<b style='mso-bidi-font-weight:normal'><span
     1995style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1996mso-hansi-theme-font:minor-latin'>fraction
     1997</span></b>); it will appear in
     1998blue. Then press <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1999"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2000minor-latin'>OK</span></b>; the <b style='mso-bidi-font-weight:normal'><span
     2001style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2002mso-hansi-theme-font:minor-latin'>Expression Editor</span></b> will reappear
     2003with more information.</p>
    19972004
    19982005<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    20232030<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    20242031
    2025 <p class=MsoNormal>And the plot shows the curve (in green) calculated from the
     2032<p class=MsoNormal>And the plot shows the curve (in blue) calculated from the
    20262033best fit, weighted by the <span class=SpellE>esds</span> on the data points, to
    20272034the model equation for a straight line.</p>
    20282035
    20292036<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2030  id="Picture_x0020_50" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
    2031  height:450pt;visibility:visible;mso-wrap-style:square'>
    2032  <v:imagedata src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image032.png"
    2033   o:title=""/>
    2034 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    2035 src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image032.png"
    2036 v:shapes="Picture_x0020_50"><![endif]></span></p>
     2037 id="Picture_x0020_38" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:468pt;
     2038 height:401.25pt;visibility:visible;mso-wrap-style:square'>
     2039 <v:imagedata src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image038.png"
     2040  o:title=""/>
     2041</v:shape><![endif]--><![if !vml]><img width=624 height=535
     2042src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image039.png"
     2043v:shapes="Picture_x0020_38"><![endif]></span></p>
    20372044
    20382045<p class=MsoNormal><o:p>&nbsp;</o:p></p>
  • Tutorials/SAseqref/Sequential Refinement of Small Angle Scattering Data_files/filelist.xml

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