Combining spectroscopic data (MS, IR): exploratory chemometric analysis for characterising similarity/diversity of chemical structures.

Abstract:

:Combined infrared--mass spectra (IR--MS) have been used to examine a small data set of synthetic substances in order to elucidate whether a combination of spectral descriptors yield better classification and similarity predictions than their corresponding individual spectral descriptors. To eliminate differences in variation, a logarithmic transformation or log double-centering pretreatment was necessary. Principal component analysis (PCA) was applied to observe clusters of similar compounds. Hierarchical upgma-cluster analysis was also used for data classification.

journal_name

J Pharm Biomed Anal

authors

Schoonjans V,Massart DL

doi

10.1016/s0731-7085(01)00427-7

subject

Has Abstract

pub_date

2001-09-01 00:00:00

pages

225-39

issue

2

eissn

0731-7085

issn

1873-264X

pii

S0731-7085(01)00427-7

journal_volume

26

pub_type

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