Science Mathematics

Extending the Reach of Powder Diffraction Modelling by Paolo Scardi, Robert E. Dinnebier

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.
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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.

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