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Comparison of Multivariate ANOVA-Based Approaches for the Determination of Relevant Variables in Experimentally Designed Metabolomic Studies
Authors:Miriam Pé  rez-Cova,Stefan Platikanov,Dwight R. Stoll,Romà   Tauler,Joaquim Jaumot
Affiliation:1.Department of Environmental Chemistry, IDAEA-CSIC, Jordi Girona 18-26, E08034 Barcelona, Spain; (M.P.-C.); (S.P.); (R.T.);2.Department of Chemical Engineering and Analytical Chemistry, University of Barcelona, Diagonal 647, E08028 Barcelona, Spain;3.Department of Chemistry, Gustavus Adolphus College, 800 West College Avenue, Saint Peter, MN 56082, USA;
Abstract:The use of chemometric methods based on the analysis of variances (ANOVA) allows evaluation of the statistical significance of the experimental factors used in a study. However, classical multivariate ANOVA (MANOVA) has a number of requirements that make it impractical for dealing with metabolomics data. For this reason, in recent years, different options have appeared that overcome these limitations. In this work, we evaluate the performance of three of these multivariate ANOVA-based methods (ANOVA simultaneous component analysis—ASCA, regularized MANOVA–rMANOVA, and Group-wise ANOVA-simultaneous component analysis—GASCA) in the framework of metabolomics studies. Our main goals are to compare these various ANOVA-based approaches and evaluate their performance on experimentally designed metabolomic studies to find the significant factors and identify the most relevant variables (potential markers) from the obtained results. Two experimental data sets were generated employing liquid chromatography coupled to mass spectrometry (LC-MS) with different complexity in the design to evaluate the performance of the statistical approaches. Results show that the three considered ANOVA-based methods have a similar performance in detecting statistically significant factors. However, relevant variables pointed by GASCA seem to be more reliable as there is a strong similarity with those variables detected by the widely used partial least squares discriminant analysis (PLS-DA) method.
Keywords:feature detection   ANOVA   ASCA   rMANOVA   GASCA   metabolomics   biomarkers
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