Implementation and use of robust refinement in powder diffraction in the presence of impurities

A modification to the usual least‐squares analysis is implemented for the robust refinement of structural parameters from powder diffraction data in the presence of unmodeled impurities. This is accomplished in the program TOPAS‐Academic by an iterative reweighting of the data as the model is refine...

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Veröffentlicht in:Journal of applied crystallography 2009-06, Vol.42 (3), p.385-391
Hauptverfasser: Stone, Kevin H., Lapidus, Saul H., Stephens, Peter W.
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Lapidus, Saul H.
Stephens, Peter W.
description A modification to the usual least‐squares analysis is implemented for the robust refinement of structural parameters from powder diffraction data in the presence of unmodeled impurities. This is accomplished in the program TOPAS‐Academic by an iterative reweighting of the data as the model is refined. The method is tested and characterized using mixtures of known materials, acetaminophen and ibuprofen. The technique is also used to refine two previously unknown structures.
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source Wiley Online Library Journals Frontfile Complete; Alma/SFX Local Collection
subjects Crystal structure
Crystallography
DIFFRACTION
IMPLEMENTATION
IMPURITIES
least-squares analysis
MATERIALS SCIENCE
MIXTURES
MODIFICATIONS
national synchrotron light source
powder diffraction data
POWDERS
Regression analysis
Rietveld refinement
robust refinement
unmodeled impurities
title Implementation and use of robust refinement in powder diffraction in the presence of impurities
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