Exploring the complementarity of fast multipulse and multidimensional NMR methods for metabolomics : a chemical ecology case study

This study investigates the potential and complementarity of high-throughput multipulse and multidimensional NMR methods for metabolomics. Three methods are investigated in a chemical ecology case study. They offer a continuum of methods with complementary features in terms of resolution, sensitivity and experiment time. Ultrafast 2D COSY, adiabatic INEPT and SYMAPS HSQC are shown to provide a very good classification ability, comparable to the reference 1D 1H NMR method. Moreover, a detailed analysis of discriminant buckets by supervised statistical analysis shows that all methods are highly complementary, since they are able to highlight discriminant signals that could not be detected by 1D 1H NMR. In particular, fast 2D methods appear very efficient in discriminating signals located in highly crowded regions of the 1H spectrum. Overall, the combination of these recent methods within a single NMR metabolomics workflow allowed maximization of the accessible metabolic information, and also raises exciting possibilities for challenges posed by NMR data analysis in chemical ecology.