By Paolo Scardi, Robert E. Dinnebier
The focus of this specific subject quantity is the advance and probabilities of the MACRO language inside TOPAS, with a particular consultation devoted to WPPM. the gathering is gifted the following within the kind of a “macro instructional” for the advantage of the complete powder diffraction neighborhood. greater than a set of normal clinical papers, the contributions to this unique factor supply equipment, tutorials and functional feedback and suggestions for the correct use of TOPAS and WPPM in a few functions; starting from the commonest to the main subtle and particular cases.
Readers will locate it to be a useful resource of rules
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Extra resources for Extending the Reach of Powder Diffraction Modelling
00 % 80 Sqrt(Counts) 60 40 20 0 -20 -40 -60 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 2Th Degrees 2 Figure 6 – The Rietveld refinement, using the usual χ , of the ibuprofen structure to data containing only 28% ibuprofen with the rest being primarily an unmodeled impurity composed of acetaminophen. Figure 7 – The structure of ibuprofen resulting from the refinement using χ2, for the data taken from a sample composed of only 28% ibuprofen. Hydrogen atoms are omitted for clarity.
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Percheron-Guégan and K. Yvon: J. Appl. Crystallogr. Vol. 31 (1998), p. S. J. D. P. W. Stephens: Solid State Ionics Vol. 176 (2005), p. S. J. W. D. P. Swainson: Zeitschrift für Kristallographie Supplement Vol. 26 (2007), p. D. Ashwal and B. Cairncross: Contributions to Mineralogy and Petrology Vol. 127 (1997), p. J. S. A. A. M. Dipple, M. A. S. Whitfield, S. Niketic, Y. J. Davidson: Advances in X-Ray Analysis Vol. 49 (2005), p. 27 Robust Refinement as Implemented in TOPAS Kevin H. Stone1†,a, Peter W.