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--- chapter_12_-_multiple_data_sets [2018/11/23 10:56] – created johnsoevans
+++ chapter_12_-_multiple_data_sets [2025/09/19 15:18] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
+====== Chapter 12 Multiple Data Sets ======
+An example of analysing multiple data sets using the list command analagous to 12.2.3 is in the [[https://topas.webspace.durham.ac.uk/tutorial_multitopas/|tutorial here]]
+The quantitative analysis example on WO3 in 12.3 Parametric refinement is covered in the [[https://topas.webspace.durham.ac.uk/tutorial_surface_new/|tutorial here]].
+The temperature calibration example on ZrP2O7 in 12.3.2 is covered in the [[https://topas.webspace.durham.ac.uk/tutorial_surface_zrp2o7/|tutorial here]].
+===== Chapter 12.1 Simulation =====
+The INP file needed to simulate a series of patterns is:
+<code topas>
+' Create a series of 10 simulated patterns with increasing Lorentzian strain broadening'
+num_runs 10
+iters 0
+' Save INP file as an OUT '
+out_file = Concat(String(INP_File), ".out");
+system_after_save_OUT { copy INP_File##.out INP_File##_##Run_Number##.out }
+yobs_eqn !aac##Run_Number##.xy = X;    min 12    max 120     del .01
+' Save each simulated powder pattern in the XY file format'
+   Out_X_Ycalc( D8_Mo_LaB6_capillary-simulated_##Run_Number##.xy )
+   bkg  67.72 -85.24 64.89 -44.30 31.82 -21.40 12.48 -6.41 2.38 -0.58 -0.41
+   LP_Factor( 20.5)
+   Zero_Error(, 0.0)
+   Rs 217.5
+   Simple_Axial_Model( 9.5)
+   lam
+      ymin_on_ymax  1e-005
+      la  1 lo  0.7093 lh  0.2695
+   str
+      phase_name "LaB6 series simulated"
+      TCHZ_Peak_Type(, 0.0106885,, -0.0011298,, 0.0005207,, 0,, 0.041852,, 0)
+      lor_fwhm = 0.1 Run_Number Tan(Th);
+      space_group Pm-3m
+      scale  0.0002823909984
+      Cubic( 4.154782417)
+      site La num_posns  1 x =0;: 0.0  y =0;   : 0.0 z =0;   : 0.0 occ La+3  1 beq  0.39
+      site B  num_posns  6 x  0.19986  y =1/2; : 0.5 z =1/2; : 0.5 occ B     1 beq  0.24
+</code>