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Current Metabolomics


ISSN (Print): 2213-235X
ISSN (Online): 2213-2368

Multivariate Analysis in Metabolomics

Author(s): Bradley Worley and Robert Powers

Volume 1, Issue 1, 2013

Page: [92 - 107] Pages: 16

DOI: 10.2174/2213235X11301010092


Metabolomics aims to provide a global snapshot of all small-molecule metabolites in cells and biological fluids, free of observational biases inherent to more focused studies of metabolism. However, the staggeringly high information content of such global analyses introduces a challenge of its own; efficiently forming biologically relevant conclusions from any given metabolomics dataset indeed requires specialized forms of data analysis. One approach to finding meaning in metabolomics datasets involves multivariate analysis (MVA) methods such as principal component analysis (PCA) and partial least squares projection to latent structures (PLS), where spectral features contributing most to variation or separation are identified for further analysis. However, as with any mathematical treatment, these methods are not a panacea; this review discusses the use of multivariate analysis for metabolomics, as well as common pitfalls and misconceptions.

Keywords: Multivariate analysis, metabolomics, metabonomics, OPLS-DA, PCA, PLS-DA.

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