Metabolic profiling using principal component analysis, discriminant partial least squares, and genetic algorithms

The aim of this study was to evaluate evolutionary variable selection methods in improving the classification of ¹H nuclear magnetic resonance (NMR) metabonomic profiles, and to identify the metabolites that are responsible for the classification. Human plasma, urine, and saliva from a group of 150 healthy male and female subjects were subjected to ¹H NMR-based metabonomic analysis. The ¹H NMR spectra were analyzed using two pattern recognition methods, principal component analysis (PCA) and partial least square discriminant analysis (PLS-DA), to identify metabolites responsible for gender differences. The use of genetic algorithms (GA) for variable selection methods was found to enhance the classification performance of the PLS-DA models. The loading plots obtained by PCA and PLS-DA were compared and various metabolites were identified that are responsible for the observed separations. These results demonstrated that our approach is capable of identifying the metabolites that are important for the discrimination of classes of individuals of similar physiological conditions.