Changeset 2381 for Tutorials


Ignore:
Timestamp:
Jul 28, 2016 2:02:20 PM (5 years ago)
Author:
vondreele
Message:
 
Location:
Tutorials/BkgFit
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • Tutorials/BkgFit/FitBkgTut.htm

    r1904 r2381  
    2323  <o:Author>B Toby</o:Author>
    2424  <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>3</o:Revision>
     25  <o:Revision>4</o:Revision>
    2626  <o:TotalTime>27</o:TotalTime>
    2727  <o:Created>2015-06-22T19:43:00Z</o:Created>
    28   <o:LastSaved>2015-06-22T19:54:00Z</o:LastSaved>
    29   <o:Pages>1</o:Pages>
    30   <o:Words>722</o:Words>
    31   <o:Characters>4117</o:Characters>
     28  <o:LastSaved>2016-07-28T18:36:00Z</o:LastSaved>
     29  <o:Pages>8</o:Pages>
     30  <o:Words>721</o:Words>
     31  <o:Characters>4113</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
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    855873<div class=WordSection1>
    856874
    857 <h1><span style='mso-fareast-font-family:"Times New Roman"'>Fitting the Starting
    858 Background using Fixed Points<o:p></o:p></span></h1>
     875<h1><span style='mso-fareast-font-family:"Times New Roman"'>Fitting the
     876Starting Background using Fixed Points<o:p></o:p></span></h1>
    859877
    860878<h2><span style='mso-fareast-font-family:"Times New Roman"'>Introduction:<o:p></o:p></span></h2>
     
    871889<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    872890
    873 <p class=MsoNormal>For this example, we will fit data from 11-BM that has a fairly
    874 large broad background peak. </p>
    875 
    876 <h2>Step 1. Load the diffraction data</h2>
     891<p class=MsoNormal>For this example, we will fit data from 11-BM that has a
     892fairly large broad background peak. </p>
     893
     894<h2><span style='mso-fareast-font-family:"MS Mincho"'>Step 1. Load the
     895diffraction data<o:p></o:p></span></h2>
    877896
    878897<p class=MsoNormal>Import the data using <b style='mso-bidi-font-weight:normal'><span
    879898style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    880899mso-hansi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder data file</span></b>.
    881 Change the directory to the location of this exercise (<b style='mso-bidi-font-weight:
    882 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    883 minor-latin;mso-hansi-theme-font:minor-latin'>exercises/<span class=SpellE>FitBkg</span></span></b>
     900Change the directory to the location of this exercise (<span class=SpellE><b
     901style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     902mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>FitBkg</span></b></span><b
     903style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     904mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>/data</span></b>
    884905– yours might be different). Switch the input file type to use zip archives
    885906(.zip). Select file <b style='mso-bidi-font-weight:normal'><span
     
    914935 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
    915936 <o:lock v:ext="edit" aspectratio="t"/>
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    920 src="FitBkgTut_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
     941src="FitBkgTut_files/image027.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
    921942
    922943<p class=MsoNormal>A prompt is presented where the header of the file is shown.
     
    932953
    933954<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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    938 src="FitBkgTut_files/image004.png" v:shapes="Picture_x0020_3"><![endif]><o:p></o:p></span></p>
     959src="FitBkgTut_files/image028.png" v:shapes="Picture_x0020_3"><![endif]><o:p></o:p></span></p>
    939960
    940961<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    944965
    945966<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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     968 height:323.25pt;visibility:visible;mso-wrap-style:square'>
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    950 src="FitBkgTut_files/image006.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
     971src="FitBkgTut_files/image029.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
    951972
    952973<p class=MsoNormal>At low angles (below 3<b style='mso-bidi-font-weight:normal'><span
     
    962983used to hold the sample) and finally beyond 10<b style='mso-bidi-font-weight:
    963984normal'>°</b> the background is relatively flat. There may be some minor ripple
    964 in this, but this is better explored late in the refinement by looking at the difference
    965 curve. <o:p></o:p></span></p>
    966 
    967 <h2>Step 2. Define fixed points</h2>
     985in this, but this is better explored late in the refinement by looking at the
     986difference curve. <o:p></o:p></span></p>
     987
     988<h2><span style='mso-fareast-font-family:"MS Mincho"'>Step 2. Define fixed
     989points<o:p></o:p></span></h2>
    968990
    969991<p class=MsoNormal><span style='mso-bidi-font-family:"Lucida Grande";
    970992color:black'>To fit this, we will initially define points where we think the
    971 background should be using the mouse (be sure that the plot zoom &amp; reposition
    972 buttons are not selected). Select the </span><b style='mso-bidi-font-weight:
     993background should be using the mouse (be sure that the plot zoom &amp;
     994reposition buttons are not selected). Select the </span><b style='mso-bidi-font-weight:
    973995normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    974996minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Lucida Grande";
     
    10111033
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    10181040
    10191041<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><o:p>&nbsp;</o:p></span></p>
    10201042
    1021 <h2>Step 3. Fit the background</h2>
     1043<h2><span style='mso-fareast-font-family:"MS Mincho"'>Step 3. Fit the
     1044background<o:p></o:p></span></h2>
    10221045
    10231046<p class=MsoNormal>At this point is becomes possible to fit different
    1024 background models to the points to see how they do. <span
    1025 style='mso-spacerun:yes'> </span>Change the function, the number of terms,
     1047background models to the points to see how they do.<span
     1048style='mso-spacerun:yes'>  </span>Change the function, the number of terms,
    10261049refinement flag(s) and then press <b style='mso-bidi-font-weight:normal'><span
    10271050style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     
    10301053shown below, but does have some extraneous “blips”: </p>
    10311054
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    1033  style='width:255.75pt;height:99pt'>
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    10371061
    10381062<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    10391063
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    1041  style='width:6in;height:368.25pt'>
     1064<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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    10421067 <v:imagedata src="FitBkgTut_files/image011.png" o:title=""/>
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    10451070
    10461071<p class=MsoNormal>Adding more terms does improve the fit. </p>
     
    10481073<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    10491074
    1050 <h2>Step 4. Add a background peak</h2>
    1051 
    1052 <p class=MsoNormal>A better choice is to reduce the number of terms and add a
    1053 background peak to match the feature centered around 5.3 degrees. Initially set
    1054 the intensity and peak width (but not the position) to be refined. </p>
    1055 
    1056 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1031" type="#_x0000_t75"
    1057  style='width:273.75pt;height:113.25pt'>
     1075<h2><span style='mso-fareast-font-family:"MS Mincho"'>Step 4. Add a background
     1076peak<o:p></o:p></span></h2>
     1077
     1078<p class=MsoNormal>A better choice is to reduce the number of terms and add a background
     1079peak to match the feature centered around 5.3 degrees. Initially set the
     1080intensity and peak width (but not the position) to be refined. </p>
     1081
     1082<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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    10611088
    10621089<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    10641091<p class=MsoNormal>The initial fit is not that good, </p>
    10651092
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    10691097</v:shape><![endif]--><![if !vml]><img width=576 height=494
    1070 src="FitBkgTut_files/image016.png" v:shapes="_x0000_i1032"><![endif]></p>
     1098src="FitBkgTut_files/image034.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
    10711099
    10721100<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    10731101
    1074 <p class=MsoNormal><span class=GramE>but</span> increasing the number of terms
    1075 to 8 and refining the peak position as well does give a good fit:</p>
    1076 
    1077 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1033" type="#_x0000_t75"
    1078  style='width:431.25pt;height:371.25pt'>
     1102<p class=MsoNormal>but increasing the number of terms to 8 and refining the
     1103peak position as well does give a good fit:</p>
     1104
     1105<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1106 id="Picture_x0020_9" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:431.25pt;
     1107 height:371.25pt;visibility:visible;mso-wrap-style:square'>
    10791108 <v:imagedata src="FitBkgTut_files/image017.png" o:title=""/>
    10801109</v:shape><![endif]--><![if !vml]><img width=575 height=495
    1081 src="FitBkgTut_files/image018.png" v:shapes="_x0000_i1033"><![endif]></p>
    1082 
    1083 <h2>Step 5. Try other models</h2>
     1110src="FitBkgTut_files/image035.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
     1111
     1112<h2><span style='mso-fareast-font-family:"MS Mincho"'>Step 5. Try other models<o:p></o:p></span></h2>
    10841113
    10851114<p class=MsoNormal>One of the nice features of this approach is that we can try
     
    10941123very good job at higher angle, even if more terms are added: </p>
    10951124
    1096 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1034" type="#_x0000_t75"
    1097  style='width:291.75pt;height:114pt'>
     1125<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1126 id="Picture_x0020_10" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:291.75pt;
     1127 height:114pt;visibility:visible;mso-wrap-style:square'>
    10981128 <v:imagedata src="FitBkgTut_files/image019.png" o:title=""/>
    10991129</v:shape><![endif]--><![if !vml]><img width=389 height=152
    1100 src="FitBkgTut_files/image020.png" v:shapes="_x0000_i1034"><![endif]></p>
    1101 
    1102 <p class=MsoNormal><span style='mso-spacerun:yes'> </span><!--[if gte vml 1]><v:shape
    1103  id="_x0000_i1035" type="#_x0000_t75" style='width:431.25pt;height:397.5pt'>
     1130src="FitBkgTut_files/image036.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
     1131
     1132<p class=MsoNormal><span style='mso-spacerun:yes'> </span><span
     1133style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1134 id="Picture_x0020_11" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:431.25pt;
     1135 height:397.5pt;visibility:visible;mso-wrap-style:square'>
    11041136 <v:imagedata src="FitBkgTut_files/image021.png" o:title=""/>
    11051137</v:shape><![endif]--><![if !vml]><img width=575 height=530
    1106 src="FitBkgTut_files/image022.png" v:shapes="_x0000_i1035"><![endif]></p>
     1138src="FitBkgTut_files/image037.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
    11071139
    11081140<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    11131145with only 6 background terms:</p>
    11141146
    1115 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1036" type="#_x0000_t75"
    1116  style='width:291.75pt;height:130.5pt'>
     1147<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1148 id="Picture_x0020_12" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:291.75pt;
     1149 height:130.5pt;visibility:visible;mso-wrap-style:square'>
    11171150 <v:imagedata src="FitBkgTut_files/image023.png" o:title=""/>
    11181151</v:shape><![endif]--><![if !vml]><img width=389 height=174
    1119 src="FitBkgTut_files/image024.png" v:shapes="_x0000_i1036"><![endif]></p>
    1120 
    1121 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1037" type="#_x0000_t75"
    1122  style='width:431.25pt;height:396pt'>
     1152src="FitBkgTut_files/image038.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
     1153
     1154<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1155 id="Picture_x0020_13" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:431.25pt;
     1156 height:396pt;visibility:visible;mso-wrap-style:square'>
    11231157 <v:imagedata src="FitBkgTut_files/image025.png" o:title=""/>
    11241158</v:shape><![endif]--><![if !vml]><img width=575 height=528
    1125 src="FitBkgTut_files/image026.png" v:shapes="_x0000_i1037"><![endif]></p>
     1159src="FitBkgTut_files/image039.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
    11261160
    11271161<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    11281162
    1129 <h2>Step 6. What to do next</h2>
     1163<h2><span style='mso-fareast-font-family:"MS Mincho"'>Step 6. What to do next<o:p></o:p></span></h2>
    11301164
    11311165<p class=MsoNormal>The background points that have been defined are saved in
     
    11351169background plot. To do this, use the <b style='mso-bidi-font-weight:normal'><span
    11361170style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1137 mso-hansi-theme-font:minor-latin'>Fixed Points/Clear</span></b> menu item. You’ll
    1138 need to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1139 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Save/Save as
    1140 </span></b>
    1141 the project file if you want to retain this new background model for further
    1142 use.</p>
     1171mso-hansi-theme-font:minor-latin'>Fixed Points/Clear</span></b> menu item.
     1172You’ll need to <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1173"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1174minor-latin'>Save/Save as
     1175</span></b> the project file if you want to retain
     1176this new background model for further use.</p>
    11431177
    11441178<p class=MsoNormal><o:p>&nbsp;</o:p></p>
  • Tutorials/BkgFit/FitBkgTut_files/filelist.xml

    r1904 r2381  
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    55 <o:File HRef="image001.png"/>
    6  <o:File HRef="image002.png"/>
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    77 <o:File HRef="image003.png"/>
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    10  <o:File HRef="image006.png"/>
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     16 <o:File HRef="image032.png"/>
    1717 <o:File HRef="image013.png"/>
    18  <o:File HRef="image014.png"/>
     18 <o:File HRef="image033.png"/>
    1919 <o:File HRef="image015.png"/>
    20  <o:File HRef="image016.png"/>
     20 <o:File HRef="image034.png"/>
    2121 <o:File HRef="image017.png"/>
    22  <o:File HRef="image018.png"/>
     22 <o:File HRef="image035.png"/>
    2323 <o:File HRef="image019.png"/>
    24  <o:File HRef="image020.png"/>
     24 <o:File HRef="image036.png"/>
    2525 <o:File HRef="image021.png"/>
    26  <o:File HRef="image022.png"/>
     26 <o:File HRef="image037.png"/>
    2727 <o:File HRef="image023.png"/>
    28  <o:File HRef="image024.png"/>
     28 <o:File HRef="image038.png"/>
    2929 <o:File HRef="image025.png"/>
    30  <o:File HRef="image026.png"/>
     30 <o:File HRef="image039.png"/>
    3131 <o:File HRef="filelist.xml"/>
    3232</xml>
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