Chemometric analysis applied in 1H HR-MAS NMR and FT-IR data for chemotaxonomic distinction of intact lichen samples

This paper describes the potentiality of chemometric analysis applied in H-1 HR-MAS NMR and FT-IR data for lichen chemotaxonomic investigations. Lichens present a difficult morphologic differentiation and the chemical analyses are frequently employed for their taxonomic classification, mainly due to the secondary metabolites to be relatively constant for these organisms. The lichen chemotaxonomic classification is usually carried out by color reactions, chromatography, fluorescence and mass spectrometry analysis, where the identification is obtained by one or more techniques. There are some papers which use the carbohydrate content in chemotaxonomy investigation. However, the majority of these techniques involve laborious and time consuming sample pre-treatment. This work focuses on application of H-1 high resolution magic angle spinning - nuclear magnetic resonance (HR-MAS NMR) and Fourier transform infrared (FT-IR) associated with chemometric analysis to intact samples. In comparison to other traditional techniques, H-1 HR-MAS NMR and FT-IR allied with chemometrics provided a fast and economic method for lichen chemotaxonomy. Both methods were useful for lichen analysis and permitted the satisfactory distinction among families, genera and species, although better results were achieved for FT-IR data. (c) 2007 Elsevier B.V. All rights reserved.