Article
PLS/OPLS models in metabolomics: the impact of permutation of dataset rows on the K-fold cross-validation quality parameters.
Molecular bioSystems - 1 Jan 2015
Triba Mohamed N, Le Moyec Laurence, Amathieu Roland, Goossens Corentine, Bouchemal Nadia, Nahon Pierre, Rutledge Douglas N, Savarin Philippe
Abstract excerpt
Among all the software packages available for discriminant analyses based on projection to latent structures (PLS-DA) or orthogonal projection to latent structures (OPLS-DA), SIMCA (Umetrics, Umeå Sweden) is the more widely used in the metabolomics field. SIMCA proposes many parameters or tests to assess the quality of the computed model (the number of significant components, R2, Q2, pCV-ANOVA, and the...
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