Chemometrics in Metabonomics

We provide an overview of how the underlying philosophy of chemometrics is integrated throughout metabonomic studies. Four steps are demonstrated:  (1) definition of the aim, (2) selection of objects, (3) sample preparation and characterization, and (4) evaluation of the collected data. This include...

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Bibliographic Details
Published in:Journal of proteome research 2007-02, Vol.6 (2), p.469-479
Main Authors: Trygg, Johan, Holmes, Elaine, Lundstedt, Torbjörn
Format: Article
Language:English
Subjects:
Chemistry
FARMACI
Kemi
Kinetics
Least-Squares Analysis
Metabolism
Models, Statistical
Multivariate Analysis
NATURAL SCIENCES
NATURVETENSKAP
PHARMACY
Proteins - chemistry
Proteins - metabolism
Proteins/chemistry/metabolism
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Summary:We provide an overview of how the underlying philosophy of chemometrics is integrated throughout metabonomic studies. Four steps are demonstrated:  (1) definition of the aim, (2) selection of objects, (3) sample preparation and characterization, and (4) evaluation of the collected data. This includes the tools applied for linear modeling, for example, Statistical Experimental Design (SED), Principal Component Analysis (PCA), Partial least-squares (PLS), Orthogonal-PLS (OPLS), and dynamic extensions thereof. This is illustrated by examples from the literature. Keywords: Statistical Experimental Design (SED) • PCA • OPLS • Class-specific studies • Dynamic studies • Multivariate Design
ISSN:1535-3893
1535-3907
1535-3907
DOI:10.1021/pr060594q