Changeset 2395
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- Jul 28, 2016 2:29:57 PM (7 years ago)
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Tutorials/SAfit/Fitting Small Angle Scattering Data.htm
r1740 r2395 25 25 <o:Author>Von Dreele</o:Author> 26 26 <o:LastAuthor>Von Dreele</o:LastAuthor> 27 <o:Revision> 7</o:Revision>27 <o:Revision>8</o:Revision> 28 28 <o:TotalTime>2096</o:TotalTime> 29 29 <o:Created>2014-05-01T13:58:00Z</o:Created> 30 <o:LastSaved>201 5-03-18T17:50:00Z</o:LastSaved>30 <o:LastSaved>2016-07-28T19:29:00Z</o:LastSaved> 31 31 <o:Pages>1</o:Pages> 32 <o:Words>144 8</o:Words>33 <o:Characters>825 8</o:Characters>32 <o:Words>1447</o:Words> 33 <o:Characters>8254</o:Characters> 34 34 <o:Company>Argonne National Laboratory</o:Company> 35 35 <o:Lines>68</o:Lines> 36 36 <o:Paragraphs>19</o:Paragraphs> 37 <o:CharactersWithSpaces>968 7</o:CharactersWithSpaces>38 <o:Version>1 5.00</o:Version>37 <o:CharactersWithSpaces>9682</o:CharactersWithSpaces> 38 <o:Version>16.00</o:Version> 39 39 </o:DocumentProperties> 40 40 <o:OfficeDocumentSettings> … … 49 49 <w:WordDocument> 50 50 <w:SpellingState>Clean</w:SpellingState> 51 <w:GrammarState>Clean</w:GrammarState>52 51 <w:TrackMoves>false</w:TrackMoves> 53 52 <w:TrackFormatting/> … … 664 663 mso-font-charset:1; 665 664 mso-generic-font-family:roman; 666 mso-font-format:other;667 665 mso-font-pitch:variable; 668 666 mso-font-signature:0 0 0 0 0 0;} … … 1038 1036 mso-hansi-font-family:"Courier New"; 1039 1037 mso-bidi-font-family:"Courier New";} 1038 p.msonormal0, li.msonormal0, div.msonormal0 1039 {mso-style-name:msonormal; 1040 mso-style-noshow:yes; 1041 mso-style-priority:99; 1042 mso-style-unhide:no; 1043 mso-margin-top-alt:auto; 1044 margin-right:0in; 1045 mso-margin-bottom-alt:auto; 1046 margin-left:0in; 1047 mso-pagination:widow-orphan; 1048 font-size:12.0pt; 1049 font-family:"Times New Roman",serif; 1050 mso-fareast-font-family:"Times New Roman"; 1051 mso-fareast-theme-font:minor-fareast;} 1040 1052 span.DocumentMapChar 1041 1053 {mso-style-name:"Document Map Char"; … … 1071 1083 {mso-style-name:""; 1072 1084 mso-spl-e:yes;} 1073 span.GramE1074 {mso-style-name:"";1075 mso-gram-e:yes;}1076 1085 .MsoChpDefault 1077 1086 {mso-style-type:export-only; … … 1208 1217 <p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'>In 1209 1218 this tutorial you will fit small angle scattering data for an alumina polishing 1210 powder using data from a constant wavelength synchrotron X-ray USAXS instrument.1211 You will use both a lognormal distribution of spherical particles model and a 1212 unified <span class=SpellE>Guinier-Porod</span> model. The data were collected 1213 from <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin; 1214 m so-bidi-font-weight:bold;mso-bidi-font-style:italic'>powders spread onto1215 s ticky tape and covered with another layer of the same tape. The data were1216 corrected for background using data collected from two layers of sticky tape. 1217 However, the sample thickness is not</span> accurately known <span1219 powder using data from a constant wavelength synchrotron X-ray USAXS 1220 instrument. You will use both a lognormal distribution of spherical particles 1221 model and a unified <span class=SpellE>Guinier-Porod</span> model. The data 1222 were collected from <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font: 1223 minor-latin;mso-bidi-font-weight:bold;mso-bidi-font-style:italic'>powders 1224 spread onto sticky tape and covered with another layer of the same tape. The 1225 data were corrected for background using data collected from two layers of 1226 sticky tape. However, the sample thickness is not</span> accurately known <span 1218 1227 style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin; 1219 1228 mso-bidi-font-weight:bold;mso-bidi-font-style:italic'>so the data are not … … 1255 1264 intensity and estimated standard deviation in intensity; there may be a header 1256 1265 with metadata information in the front of this file.<span 1257 style='mso-spacerun:yes'> </span>Change the file directory to <b 1266 style='mso-spacerun:yes'> </span>Change the file directory to <span 1267 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1268 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1269 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>SAsize</span></b></span><b 1258 1270 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1259 1271 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1260 Calibri;mso-bidi-theme-font:minor-latin'> exercises/<span class=SpellE>SAsize</span></span></b><span1272 Calibri;mso-bidi-theme-font:minor-latin'>/data</span></b><span 1261 1273 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1262 1274 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: … … 1278 1290 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1279 1291 Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a 1280 Dialog box asking < span class=GramE><b style='mso-bidi-font-weight:normal'><span1292 Dialog box asking <b style='mso-bidi-font-weight:normal'><span 1281 1293 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1282 1294 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1283 minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span 1284 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1285 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1286 minor-latin'> this the file you want?</span></b> Press <span class=GramE><b 1287 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1288 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1289 Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to 1290 proceed.</p> 1295 minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight: 1296 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1297 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; 1298 mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p> 1291 1299 1292 1300 <p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span … … 1635 1643 1636 1644 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1637 id=" _x0000_i1036" type="#_x0000_t75" style='width:525pt;height:450pt;1638 visibility:visible;mso-wrap-style:square'>1645 id="Picture_x0020_12" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt; 1646 height:450pt;visibility:visible;mso-wrap-style:square'> 1639 1647 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image012.png" 1640 1648 o:title=""/> 1641 1649 </v:shape><![endif]--><![if !vml]><img width=700 height=600 1642 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image012.png" v:shapes=" _x0000_i1036"><![endif]></span></p>1650 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image012.png" v:shapes="Picture_x0020_12"><![endif]></span></p> 1643 1651 1644 1652 <p class=MsoNormal><o:p> </o:p></p> … … 1710 1718 might not work). Check the <b style='mso-bidi-font-weight:normal'><span 1711 1719 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1712 mso-hansi-theme-font:minor-latin'>Refine?</span></b> <span class=GramE>boxes</span> 1713 for these parameters. Do <b style='mso-bidi-font-weight:normal'><span 1714 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1715 mso-hansi-theme-font:minor-latin'>Models/Fit </span></b>to do the least squares 1716 refinement; convergence will occur very quickly. NB: if the refinement messes 1717 up, you can recover the previous result; do <b style='mso-bidi-font-weight: 1718 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1719 minor-latin;mso-hansi-theme-font:minor-latin'>Models/Undo</span></b> to 1720 recover. Then add the two <span class=SpellE><b style='mso-bidi-font-weight: 1721 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1722 minor-latin;mso-hansi-theme-font:minor-latin'>Dist</span></b></span><b 1723 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1724 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> Mean</span></b> 1725 and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 1720 mso-hansi-theme-font:minor-latin'>Refine?</span></b> boxes for these 1721 parameters. Do <b style='mso-bidi-font-weight:normal'><span style='font-family: 1722 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1723 minor-latin'>Models/Fit </span></b>to do the least squares refinement; 1724 convergence will occur very quickly. NB: if the refinement messes up, you can 1725 recover the previous result; do <b style='mso-bidi-font-weight:normal'><span 1726 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1727 mso-hansi-theme-font:minor-latin'>Models/Undo</span></b> to recover. Then add 1728 the two <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 1726 1729 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1727 1730 mso-hansi-theme-font:minor-latin'>Dist</span></b></span><b style='mso-bidi-font-weight: 1728 1731 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1729 minor-latin;mso-hansi-theme-font:minor-latin'> P</span></b> parameters to the 1730 refinement, again convergence is easily obtained. Finally, add the two <span 1732 minor-latin;mso-hansi-theme-font:minor-latin'> Mean</span></b> and <span 1731 1733 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1732 1734 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1733 1735 minor-latin'>Dist</span></b></span><b style='mso-bidi-font-weight:normal'><span 1734 1736 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1735 mso-hansi-theme-font:minor-latin'> <span class=SpellE>StdDev</span></span></b> 1736 and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 1737 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1738 mso-hansi-theme-font:minor-latin'>Dist</span></b></span><b style='mso-bidi-font-weight: 1739 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1740 minor-latin;mso-hansi-theme-font:minor-latin'> Cutoff</span></b> parameters (a 1741 total of ten) to the list. The result is a really nice fit to the data with 1742 reasonable values; the console window shows the full results of the refinement</p> 1737 mso-hansi-theme-font:minor-latin'> P</span></b> parameters to the refinement, 1738 again convergence is easily obtained. Finally, add the two <span class=SpellE><b 1739 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1740 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Dist</span></b></span><b 1741 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1742 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> <span 1743 class=SpellE>StdDev</span></span></b> and <span class=SpellE><b 1744 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1745 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Dist</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'> Cutoff</span></b> 1748 parameters (a total of ten) to the list. The result is a really nice fit to the 1749 data with reasonable values; the console window shows the full results of the 1750 refinement</p> 1743 1751 1744 1752 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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