Changeset 2395


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Timestamp:
Jul 28, 2016 2:29:57 PM (5 years ago)
Author:
vondreele
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1 edited

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  • Tutorials/SAfit/Fitting Small Angle Scattering Data.htm

    r1740 r2395  
    2525  <o:Author>Von Dreele</o:Author>
    2626  <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>7</o:Revision>
     27  <o:Revision>8</o:Revision>
    2828  <o:TotalTime>2096</o:TotalTime>
    2929  <o:Created>2014-05-01T13:58:00Z</o:Created>
    30   <o:LastSaved>2015-03-18T17:50:00Z</o:LastSaved>
     30  <o:LastSaved>2016-07-28T19:29:00Z</o:LastSaved>
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    3434  <o:Company>Argonne National Laboratory</o:Company>
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    12081217<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'>In
    12091218this 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 mso-bidi-font-weight:bold;mso-bidi-font-style:italic'>powders spread onto
    1215 sticky tape and covered with another layer of the same tape. The data were
    1216 corrected for background using data collected from two layers of sticky tape.
    1217 However, the sample thickness is not</span> accurately known <span
     1219powder using data from a constant wavelength synchrotron X-ray USAXS
     1220instrument. You will use both a lognormal distribution of spherical particles
     1221model and a unified <span class=SpellE>Guinier-Porod</span> model. The data
     1222were collected from <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
     1223minor-latin;mso-bidi-font-weight:bold;mso-bidi-font-style:italic'>powders
     1224spread onto sticky tape and covered with another layer of the same tape. The
     1225data were corrected for background using data collected from two layers of
     1226sticky tape. However, the sample thickness is not</span> accurately known <span
    12181227style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
    12191228mso-bidi-font-weight:bold;mso-bidi-font-style:italic'>so the data are not
     
    12551264intensity and estimated standard deviation in intensity; there may be a header
    12561265with metadata information in the front of this file.<span
    1257 style='mso-spacerun:yes'>  </span>Change the file directory to <b
     1266style='mso-spacerun:yes'>  </span>Change the file directory to <span
     1267class=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:
     1269minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>SAsize</span></b></span><b
    12581270style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    12591271mso-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><span
     1272Calibri;mso-bidi-theme-font:minor-latin'>/data</span></b><span
    12611273style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    12621274mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     
    12781290mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    12791291Calibri;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'><span
     1292Dialog box asking <b style='mso-bidi-font-weight:normal'><span
    12811293style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    12821294mso-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>
     1295minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
     1296normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1297minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1298mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
    12911299
    12921300<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
     
    16351643
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    16431651
    16441652<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    17101718might not work). Check the <b style='mso-bidi-font-weight:normal'><span
    17111719style='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
     1720mso-hansi-theme-font:minor-latin'>Refine?</span></b> boxes for these
     1721parameters. 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:
     1723minor-latin'>Models/Fit </span></b>to do the least squares refinement;
     1724convergence will occur very quickly. NB: if the refinement messes up, you can
     1725recover the previous result; do <b style='mso-bidi-font-weight:normal'><span
     1726style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1727mso-hansi-theme-font:minor-latin'>Models/Undo</span></b> to recover. Then add
     1728the two <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    17261729style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17271730mso-hansi-theme-font:minor-latin'>Dist</span></b></span><b style='mso-bidi-font-weight:
    17281731normal'><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
     1732minor-latin;mso-hansi-theme-font:minor-latin'> Mean</span></b> and <span
    17311733class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    17321734"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    17331735minor-latin'>Dist</span></b></span><b style='mso-bidi-font-weight:normal'><span
    17341736style='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>
     1737mso-hansi-theme-font:minor-latin'> P</span></b> parameters to the refinement,
     1738again convergence is easily obtained. Finally, add the two <span class=SpellE><b
     1739style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1740mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Dist</span></b></span><b
     1741style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1742mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> <span
     1743class=SpellE>StdDev</span></span></b> and <span class=SpellE><b
     1744style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1745mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Dist</span></b></span><b
     1746style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1747mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> Cutoff</span></b>
     1748parameters (a total of ten) to the list. The result is a really nice fit to the
     1749data with reasonable values; the console window shows the full results of the
     1750refinement</p>
    17431751
    17441752<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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