PolySNAP3: a computer program for analysing and visualizing high-throughput data from diffraction and spectroscopic sources

被引：15

作者：

Barr, Gordon ^{[1
]}

Dong, Wei ^{[1
]}

Gilmore, Christopher J. ^{[1
]}

机构：

[1] Univ Glasgow, Dept Chem, WestCHEM, Glasgow G12 8QQ, Lanark, Scotland

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2009年 / 42卷

关键词：

POWDER DIFFRACTION; SILHOUETTES; VALIDATION;

D O I：

10.1107/S0021889809025746

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

PolySNAP3 is a computer program for the classification of powder diffraction, spectroscopic and numerical data either separately or combined. A correlation matrix is generated by matching full data profiles; for numerical data the standard Euclidean distance is calculated. The matrices are combined by the INDSCAL method [Carroll & Chang (1970). Psychometria, 35, 283-319] to give either a single interpretation of the data or combinations of any of the data types. Cluster analysis, multivariate data analysis and extensive data visualization routines are used to automatically classify the patterns into groups, validate the classification, and thus identify polymorphs, mixtures and salts.

引用

页码：965 / 974

页数：10

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