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Licensed Unlicensed Requires Authentication Published by De Gruyter (O) July 28, 2010

Rietveld refinement with wavelet compressed data sets

Abstract

Crystal structures of highly ordered triclinic kaolinite, cubic hexamethylentetramine and a part of the structure of monoclinic rare sugar were refined by Rietveld method using wavelet compressed sets of intensities. Compression of intensities sets was accomplished by a discrete wavelet transform (DWT). It was found that accuracy of refined positional parameters did not change significantly even if the compression ratio reached 8:1. Similarly, quantitative phase analysis done by Rietveld method provided very close estimates of phase composition for compression ratios 2:1 and 4:1.

Application of DWT compressed data led to time savings approaching 50–60% without significant loss of information. This procedure may accelerate molecular modelling based on powder data, or speed up introductory steps of Rietveld refinements with extensive data/parameters sets.

Published Online: 2010-7-28
Published in Print: 1999-8-1

© 2015 Oldenbourg Wissenschaftsverlag GmbH, Rosenheimer Str. 145, 81671 München

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