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 ( 1 H NMR) and partial least squares discriminant analysis (PLS-DA) are the most used. This paper describes some practical issues in pretreatment 1 H NMR spectra and the use of PLS-DA with and application for differentiation of two species of brown algae, Dictyota ciliolata e D. crenulata. Keywords:Metabolomics; PLS-DA; 1 H NMR; chemotaxonomy; brown algae; Dictyota. ResumoAs técnicas de metabolômica são ferramentas poderosas para explicar e prever fenótipos em sistemas biológicos. Nesta área, os métodos quimiométricos são empregados para extrair informações de dados analíticos complexos. Dentre os métodos instrumentais para obtenção dos dados analíticos e os métodos quimiométricos, os mais utilizados são ressonância magnética nuclear de hidrogênio (RMN de 1 H) e o método dos mínimos quadrados parciais discriminante (partial least squares-discriminant analysis, PLS-DA). O presente trabalho descreve alguns aspectos práticos do processamento de espectros de RMN de 1 H e da utilização de PLS-DA com aplicação para diferenciação de duas espécies de algas pardas, Dictyota ciliolata e D. crenulata. Palavras-chave:Metabolômica; PLS-DA; RMN de 1 H; quimiotaxonomia; algas pardas; Dictyota.
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