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Implementation and use of robust refinement in powder diffraction in the presence of impurities
Author(s) -
Stone Kevin H.,
Lapidus Saul H.,
Stephens Peter W.
Publication year - 2009
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/s0021889809008450
Subject(s) - impurity , powder diffraction , diffraction , materials science , computer science , crystallography , chemistry , physics , optics , organic chemistry
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.