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      Chemometrics in metabonomics.

      Journal of Proteome Research

      Kinetics, Least-Squares Analysis, Metabolism, Models, Statistical, Multivariate Analysis, Proteins, chemistry, metabolism

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          Abstract

          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.

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          Journal
          17269704
          10.1021/pr060594q

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