Development of a hybrid NMR/MS approach for rapid and accurate identification of metabolites in 1D 1H NMR and ESI MS1 spectra of complex metabolite mixtures
EMSL Project ID
49150
Abstract
Hybrid NMR/MS approaches significantly increase accuracy of metabolite identification as compared to the analysis of NMR or MS spectrum alone. We recently developed a hybrid NMR/MS approach, namely NMR/MS Translator, which combined 2D 13C-1H HSQC NMR with direct infusion ESI MS1 spectra. Due to longer acquisition times of 2D NMR experiments, this approach is practically not applicable to every metabolomics sample. Here we propose an alternative NMR/MS Translator approach, which utilizes a much shorter NMR experiment, 1D 1H NMR. The new approach will make NMR/MS Translator more practical and widely applicable to variety of metabolomics samples.
Project Details
Start Date
2015-10-22
End Date
2016-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Related Publications
Walker LR, DW Hoyt, SM Walker, JK Ward, CD Nicora, and AK Bingol. 2016. "Unambiguous Metabolite Identification in High-throughput Metabolomics by Hybrid 1D 1H NMR/ESI MS1 Approach." Magnetic Resonance in Chemistry 54(12):998-1003. doi:10.1002/mrc.4503