Metabolomics based on 1H NMR and partial least squares-discriminant analysis

Abstract

The metabolomic techniques are powerful tools to explain and predict phenotypes in biological systems. In this area, chemometric methods are employed in order to extract information from complex analytical data. Among the instrumental methods that allow obtaining analytical and chemometric methods, proton nuclear magnetic resonance (1H NMR) and partial least squares discriminant analysis (PLS-DA) are the most used. This paper describes some practical issues in pretreatment 1H NMR spectra and the use of PLS-DA with and application for differentiation of two species of brown algae, Dictyota ciliolata e D. crenulata.