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.

Grant Number: 5R35GM139482-05
NIH Institute/Center: NIH
Principal Investigator: Rafael Bruschweiler