- Timestamp:
- Jan 11, 2019 1:51:15 PM (5 years ago)
- Location:
- Tutorials
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Tutorials/FPAfit/FPAfit.htm
r3718 r3780 663 663 <p class=MsoNormal style='margin-bottom:12.0pt;line-height:15.0pt;mso-pagination: 664 664 none;mso-layout-grid-align:none;text-autospace:none'><span style='font-size: 665 14.0pt'>The FPA peak shapes are computed with the NIST FPA Python code (</span><b><span 666 style='font-size:13.0pt;font-family:Times;mso-fareast-font-family:"\FF2D\FF33 \660E\671D"; 667 mso-fareast-theme-font:minor-fareast;mso-bidi-font-family:Times;color:blue'>http://dx.doi.org/10.6028/jres.120.014.c</span></b><span 668 style='font-size:14.0pt'>), which should be cited using ÒH. Mendenhall, Marcus 669 & Mullen, Katharine & P. Cline, James. (2015)<span class=GramE>. <i 670 style='mso-bidi-font-style:normal'>An Implementation of the Fundamental 671 Parameters Approach for Analysis of X-ray Powder Diffraction Line Profiles</i>.</span> 672 <span class=GramE>Journal of Research of the National Institute of Standards 673 and Technology.</span> <b style='mso-bidi-font-weight:normal'>120</b> 223-251. <a 665 14.0pt'>The FPA peak shapes are computed with the NIST FPA Python code 666 </span> 667 (<A 668 HREF="http://dx.doi.org/10.6028/jres.120.014.c">http://dx.doi.org/10.6028/jres.120.014.c</A>), 669 <span style='font-size:14.0pt'>which should be cited using "Mendenhall, Marcus H.; 670 Mullen, Katharine; & Cline, James P.; <B>(2015)</B>. <i> 671 An Implementation of the Fundamental 672 Parameters Approach for Analysis of X-ray Powder Diffraction Line Profiles</i>.<Journal of Research of the National Institute of Standards 673 and Technology. 674 <b style='mso-bidi-font-weight:normal'>120</b> 223-251. <a 674 675 href="http://dx.doi.org/10.6028/jres.120.014" 675 title="Link to Mendenhall et al paper">10.6028/jres.120.014</a>, Óif this676 title="Link to Mendenhall et al paper">10.6028/jres.120.014</a>," if this 676 677 capability is used within GSAS-II. This code is used to generate a pattern with 677 678 isolated peaks. The profile of these peaks is fit using profile parameters U, … … 685 686 686 687 <p class=MsoNormal><span style='font-size:14.0pt'>To invoke this capability, 687 the ÒImport/Powder Data/Fit instr. profile from fundamental <span class=SpellE>parms</span>ÉÓ688 the "Import/Powder Data/Fit instr. profile from fundamental <span class=SpellE>parms</span>É" 688 689 menu command is used. This opens a dialog, as below <o:p></o:p></span></p> 689 690 … … 743 744 input in one of two ways. They can be read from a file, which can be 744 745 hand-edited to access the full range of capabilities in the NIST FPA Python 745 code (discussed further in Ò7. Supplying NIST FPA input manuallyÓbelow) or can746 be input from another dialog window. Press the ÒInput FP <span class=SpellE>vals</span>Ó746 code (discussed further in "7. Supplying NIST FPA input manually" below) or can 747 be input from another dialog window. Press the "Input FP <span class=SpellE>vals</span>" 747 748 button, which opens the window shown below:<o:p></o:p></span></p> 748 749 … … 777 778 <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> 778 779 779 <p class=MsoNormal><span style='font-size:14.0pt'>The ÒPlot peakÓbutton at the780 <p class=MsoNormal><span style='font-size:14.0pt'>The "Plot peak" button at the 780 781 bottom of the window can be used to visualize the resulting peak shape at any 781 782 position in 2-theta, as well as all the contributions to <span class=GramE>the</span> … … 800 801 components in the peak convolution functions plot can be difficult. Clicking on 801 802 an entry in the legend changes the display of that component, as shown below 802 where ÒemissionÓin the legend was clicked:<o:p></o:p></span></p>803 where "emission" in the legend was clicked:<o:p></o:p></span></p> 803 804 804 805 <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; … … 845 846 846 847 <p class=MsoNormal><span style='font-size:14.0pt'>Also note that after values 847 have been entered, the ÒSave FPA <span class=SpellE>dict</span>Óbutton is now848 have been entered, the "Save FPA <span class=SpellE>dict</span>" button is now 848 849 available. <o:p></o:p></span></p> 849 850 … … 851 852 852 853 <p class=MsoNormal><span style='font-size:14.0pt'>Press OK to start the 853 computation. A Òplease waitÓmessage is displayed<o:p></o:p></span></p>854 computation. A "please wait" message is displayed<o:p></o:p></span></p> 854 855 855 856 <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; … … 901 902 broadening terms, the Gamma (Lorentz width) terms refine to negative values for 902 903 the first few low angle peaks. This can be addressed by setting X to 0.0 and 903 refining U, V, W, Y and SH/L but not X in the ÒInstrument ParametersÓtree item.904 Then return to the ÒPeak ListÓtree item to use the Peak Fitting/<span905 class=SpellE>Peakfit</span> menu command. Finally, return to ÒInstrument906 Parameters Óand use Operations/Save Profile to write the improved values to <span904 refining U, V, W, Y and SH/L but not X in the "Instrument Parameters" tree item. 905 Then return to the "Peak List" tree item to use the Peak Fitting/<span 906 class=SpellE>Peakfit</span> menu command. Finally, return to "Instrument 907 Parameters" and use Operations/Save Profile to write the improved values to <span 907 908 class=GramE>an .<span class=SpellE>instparm</span></span> file.<o:p></o:p></span></p> 908 909 … … 933 934 934 935 <p class=MsoNormal><span style='font-size:14.0pt'>Once FPA values have been 935 entered, the ÒSave FPA <span class=SpellE>dict</span>Óbutton can be pressed. <span936 entered, the "Save FPA <span class=SpellE>dict</span>" button can be pressed. <span 936 937 style="mso-spacerun:yes"> </span>The <span class=GramE>contents of this 937 938 file, slightly reformatted for more easy reading, is</span> shown below. Note -
Tutorials/FitPeaks/Fit Peaks.htm
r3718 r3780 1964 1964 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1965 1965 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell 1966 Index/Refine/Refine Cell</span></b> menu option. The M20 improves to ~3600 and <span1967 class=GramE>the a</span> cell parameter value shifts from 4.15683 to 4.156911968 when zero isrefined. (NB: The certificate value for NIST SRM 660a is 4.156921966 Index/Refine/Refine Cell</span></b> menu option. The M20 improves to 1967 ~3600 as the <I>a</I> cell parameter value shifts from 4.15683 to 4.15691 1968 because the zero is now refined. (NB: The certificate value for NIST SRM 660a is 4.15692 1969 1969 Å). Press the <b style='mso-bidi-font-weight:normal'><span style='font-family: 1970 1970 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: -
Tutorials/RietPlot/PublicationPlot.htm
r3598 r3780 1443 1443 of the plot can be customized, as below. Note that as changes are made in the 1444 1444 controls at the top of the window, these changes are displayed immediately. 1445 Also note the addition of <span class=GramE>a</span>additional difference plot1445 Also note the addition of an additional difference plot 1446 1446 at the bottom. This shows the weighted difference between the observed and 1447 1447 calculated diffraction pattern ([<span class=SpellE>obs-cal</span>]/sigma); the … … 1579 1579 <p class=MsoNormal><a href="https://www.wavemetrics.com/products/igorpro">Igor 1580 1580 Pro</a> is commercial software (and not cheap) but it is widely used in some 1581 circles and also does a great job for creating high-quality graphics. A free 30-day 1582 version demo is available. </p> 1581 circles and also does a great job for creating high-quality graphics. 1582 Igor Pro offers inset plots and many other features for creating 1583 figures for publication. 1584 Note a free 30-day demo version of Igor Pro is available. </p> 1583 1585 1584 1586 <p class=MsoNormal><o:p> </o:p></p> … … 1588 1590 Below is the Igor window after reading the .<span class=SpellE>itx</span> file. 1589 1591 Note that it is easy to move the Intensity label and change the text in the 1590 legend, etc. Inset plots and many other features are available within Igor Pro.1592 legend, etc. 1591 1593 </p> 1592 1594
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