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Workflow of a metabolomic study. NMR—nuclear magnetic resonance, GC-MS—gas chromatography–mass spectrometry, CE-MS—capillary electrophoresis–mass spectrometry, LC-MS—liquid chromatography–mass spectrometry, PCA—principal component analysis, PLS-DA—partial least squares discriminant analysis, OPLS-DA—orthogonal partial least squares discriminant analysis.
