Advanced NMR, computational, and hybrid methods for metabolomics

PROJECT SUMMARY Advanced NMR, computational, and hybrid methods for metabolomics The emergence of metabolomics promises to revolutionize the understanding of biological systems from a metabolite perspective with important implications for the diagnosis and treatment of disease. Despite recent progress in the profiling and quantitation of complex metabolomics mixtures, such as urine, serum, and cancer tissue, by NMR and mass spectrometry, important methodological challenges remain. The proposed research program aims at addressing some of these urgent challenges by developing new approaches to integrate NMR with cheminformatics and mass spectrometry for the de novo characterization of unknown metabolites and their chemical and structural motifs, by developing and maintaining advanced webservers and metabolomics databases (COLMAR) for the reliable, efficient, and user-friendly analysis of highly complex metabolomics spectroscopic data, by developing automated tools for the spectral deconvolution and quantitation of complex metabolomics mixtures with synergies for protein NMR applications, and by developing new hybrid approaches to bridge metabolomics with other Omics fields. The proposed research will promote the dissemination of metabolomics as a powerful, versatile, and manageable tool to the biomedical scientific community with synergistic benefits also for protein science. These activities are expected to lead to a better understanding of a broad range of biological questions from a metabolite perspective for the benefit of human health.