1 research outputs found
Metabolomics Beyond Spectroscopic Databases: A Combined MS/NMR Strategy for the Rapid Identification of New Metabolites in Complex Mixtures
A novel strategy is introduced that
combines high-resolution mass
spectrometry (MS) with NMR for the identification of unknown components
in complex metabolite mixtures encountered in metabolomics. The approach
first identifies the chemical formulas of the mixture components from
accurate masses by MS and then generates all feasible structures (structural
manifold) that are consistent with these chemical formulas. Next,
NMR spectra of each member of the structural manifold are predicted
and compared with the experimental NMR spectra in order to identify
the molecular structures that match the information obtained from
both the MS and NMR techniques. This combined MS/NMR approach was
applied to Escherichia coli extract,
where the approach correctly identified a wide range of different
types of metabolites, including amino acids, nucleic acids, polyamines,
nucleosides, and carbohydrate conjugates. This makes this approach,
which is termed SUMMIT MS/NMR, well suited for high-throughput applications
for the discovery of new metabolites in biological and biomedical
mixtures, overcoming the need of experimental MS and NMR metabolite
databases