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PolySNAP : a computer program for analysing high‐throughput powder diffraction data
Author(s) -
Barr Gordon,
Dong Wei,
Gilmore Christopher J.
Publication year - 2004
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/s0021889804011173
Subject(s) - principal component analysis , computer science , sort , multidimensional scaling , set (abstract data type) , cluster (spacecraft) , visualization , data set , component (thermodynamics) , computer program , data mining , similarity (geometry) , metric (unit) , scaling , database , mathematics , image (mathematics) , physics , artificial intelligence , thermodynamics , operations management , operating system , geometry , machine learning , economics , programming language
In high‐throughput crystallography experiments, it is possible to measure over 1000 powder diffraction patterns on a series of related compounds, often polymorphs or salts, in less than one week. The analysis of these patterns poses a difficult statistical problem. A computer program is presented that can analyse such data, automatically sort the patterns into related clusters or classes, characterize each cluster and identify any unusual samples containing, for example, unknown or unexpected polymorphs. Mixtures may be analysed quantitatively if a database of pure phases is available. A key component of the method is a set of visualization tools based on dendrograms and pie charts, as well as principal‐component analysis and metric multidimensional scaling as a source of three‐dimensional score plots. The procedures have been incorporated into the computer program PolySNAP , which is available commercially from Bruker‐AXS.