Data structures and data transformations for clustering chemical data

doi:10.1016/S0167-2940(01)90097-4

Data structures and data transformations for clustering chemical data

2001-01-01

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DOI：10.1016/S0167-2940(01)90097-4

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The quality of a clustering of chemical data is determined by a proper choice of distance measures and data transformations. The latter aspect is often neglected and its importance is shown here. It is also shown that the V-shaped data structure that is often obtained in a principal component analysis of chemical data may indicate that the clustering of the raw data can lead to classifications that are not relevant from a chemical point of view and that the log double centering transform should be considered as a possible alternative. (C) 2001 Published by Elsevier Science B.V.

Keyword:

chemometrics

clustering

data transforms

Data structures and data transformations for clustering chemical data

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