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PolySNAP3 : a computer program for analysing and visualizing high‐throughput data from diffraction and spectroscopic sources
Author(s) -
Barr Gordon,
Dong Wei,
Gilmore Christopher J.
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/s0021889809025746
Subject(s) - visualization , data visualization , multivariate statistics , euclidean distance , data matrix , computer science , matching (statistics) , matrix (chemical analysis) , compositional data , interpretation (philosophy) , data mining , cluster (spacecraft) , diffraction , mathematics , statistics , chemistry , artificial intelligence , physics , optics , clade , biochemistry , chromatography , machine learning , gene , programming language , phylogenetic tree
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.