Unambiguous metabolite identification in high-throughput metabolomics by hybrid 1D 1 H NMR/ESI MS1 approach.

Abstract

A hybrid 1D 1H NMR/ESI MS1 approach is introduced that allows accurate and unambiguous identification of catalogued, that is, known metabolites detected in 1D 1H NMR and direct infusion ESI MS1 spectra of the same sample. The approach provides more accurate identification than individual analysis of 1D 1H NMR and ESI MS1 spectra. Moreover, we developed a software tool for the approach, which works with Chenomx NMR Suite.