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Structure determination from powder diffraction data using a new intensity extraction algorithm
Author(s) -
Gomez Ariel,
Kycia Stefan
Publication year - 2011
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889811014348
Subject(s) - intensity (physics) , diffraction , algorithm , extraction (chemistry) , experimental data , computer science , mathematics , optics , statistics , chemistry , physics , chromatography
A method is proposed for extracting the relevant structural information from powder diffraction data. The pattern is fitted and a reduced number of intensity values, called `pseudo‐intensities', are extracted and used as a substitute for the full pattern in the structure determination algorithm. Since the number of pseudo‐intensities is one order of magnitude smaller than the number of data points in the experimental data, the calculation of the agreement factor ( R wp ), and hence the evaluation of a trial structure, is carried out more quickly. The method consists of a procedure for stripping out the influence of the profile fit from the full pattern R wp factor, leaving just the important intensity information needed in the structure determination process.