Changeset 5324 for Tutorials/CWInstDemo
- Timestamp:
- Aug 28, 2022 10:40:32 AM (15 months ago)
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Tutorials/CWInstDemo/FindProfParamCW.htm
r4457 r5324 733 733 <div class=WordSection1> 734 734 735 <h1><span style='mso-bidi-font-family:"Times New Roman"'>Determining Profile 736 Parameters from a Standard<o:p></o:p></span></h1> 735 <h1><span style='mso-bidi-font-family:"Times New Roman"'> 736 Create Instrument Parameter File: Determine Starting Profile from a 737 Standard<o:p></o:p></span></h1> 737 738 738 739 <p class=MsoNormal><o:p> </o:p></p> … … 750 751 <p class=MsoNormal><span style='font-size:14.0pt'>The goal of this exercise is 751 752 to determine approximate instrument profile parameters by a quick peak fit to a 752 sample with a lab diffractometer. Ideally, one should use a material or mixture 753 sample with a lab diffractometer. Then in step 3.4 a new instrument 754 parameter file is created allowing these parameters to be used as 755 the starting point with other datasets. 756 Ideally, one should use a material or mixture 753 757 of materials that has peaks over the entire range where you collect data and 754 758 use a material(s) that have negligible sample broadening (from crystallite size 755 759 or <span class=SpellE>microstrain</span>). The NIST LaB<sub>6</sub> standards 756 (SRM 660, 660a and 660b) are good choices for this, as it hasvery little757 sample broadening and a relatively small number of peaks over a wide angular760 (SRM 660, 660a and 660b) are good choices for this, as they have very little 761 sample broadening and a relatively small number of peaks but over a wide angular 758 762 range, although it would be good to have peaks starting somewhat lower in 759 763 2theta. <o:p></o:p></span></p> … … 1882 1886 peak positions have not been refined, a good fit is not to be expected. Click 1883 1887 on the refine column heading to the immediate right of the peak positions, then 1884 select ÒY – vary allÓand again use the Peak Fitting/<span class=SpellE>Peakfit</span>1888 select "Y" and "vary all" and again use the Peak Fitting/<span class=SpellE>Peakfit</span> 1885 1889 menu command. The fit improves significantly with an <span class=SpellE>Rwp</span> 1886 1890 value of ~8%. The fit shows very small difference plot:<o:p></o:p></span></p> … … 1933 1937 1934 1938 <p class=MsoNormal><span style='font-size:14.0pt'>Select the Instrument 1935 Parameter tree entry and then use the Operations/Save Profile Émenu command to1939 Parameter tree entry and then use the Operations/Save Profile... menu command to 1936 1940 write a file. This can be used as the starting point for future refinements. 1937 1941 The plot shown at this point compares the mostly meaningless default starting 1938 1942 profile terms (as solid lines) to the fit here (as dashed lines). Using Operations/Load 1939 Profile Éresets the default values to the current refinement parameters, which1943 Profile... resets the default values to the current refinement parameters, which 1940 1944 makes for a simpler plot. <o:p></o:p></span></p> 1941 1945
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