High throughput powder diffraction: II Applications of clustering methods and multivariate data analysis

Barr, G., Dong, W. and Gilmore, C.J. (2004) High throughput powder diffraction: II Applications of clustering methods and multivariate data analysis. Journal of Applied Crystallography, 37, pp. 243-252.



Publisher's URL: http://journals.iucr.org/j/issues/2004/02/00/issconts.html


In high throughput crystallography is possible to accumulate over 1000 powder diffraction patterns on a series of related compounds, often polymorphs. We present a method that can analyse such data, automatically sort the patterns into related clusters or classes, characterise 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 visualisation tools based on dendrograms, cluster analysis, pie charts, principal component based score plots and metric multidimensional scaling. Applications are presented to pharmaceutical data, and inorganic compounds. The procedures have been incorporated into the PolySNAP commercial computer software.

Item Type:Articles
Keywords:Powder diffraction Pattern matching Cluster analysis
Glasgow Author(s) Enlighten ID:UNSPECIFIED
Authors: Barr, G., Dong, W., and Gilmore, C.J.
Subjects:Q Science > QD Chemistry
College/School:College of Science and Engineering > School of Chemistry
Research Group:Theoretical crystallography
Journal Name:Journal of Applied Crystallography
Publisher:International Union of Crystallography
Copyright Holders:Copyright © 2004 International Union of Crystallography
First Published:First published in Journal of Applied Crystallography 37:243-252
Publisher Policy:Reproduced with the permission of the publisher
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