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MultiRef : software platform for Rietveld refinement of multiple powder diffractograms from in situ , scanning or diffraction tomography experiments
Author(s) -
Frølich Simon,
Birkedal Henrik
Publication year - 2015
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/s1600576715020099
Subject(s) - rietveld refinement , diffraction , powder diffraction , software , materials science , position (finance) , matlab , computer science , diffraction tomography , tomography , x ray crystallography , crystallography , optics , physics , chemistry , programming language , finance , economics , operating system
Modern advanced diffraction experiments such as in situ diffraction, position‐resolved diffraction or diffraction tomography generate extremely large data sets with hundreds to many thousands of diffractograms. Analyzing such data sets by Rietveld refinement is hampered by the logistics of running the Rietveld refinement program, extracting and analyzing the results, and possibly re‐refining the data set based on an analysis of the preceding cycle of refinements. The complexity of the analysis may prevent some researchers either from performing the experiments or from conducting an exhaustive analysis of collected data. To this end, a MATLAB framework, MultiRef , which facilitates automated refinements, data extraction and intelligent choice of refinement model based on user choices, has been developed The use of MultiRef is illustrated on data sets from diffraction tomography, position‐resolved diffraction and in situ powder diffraction investigations of crystallization.