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Title: Unambiguous metabolite identification in high-throughput metabolomics by hybrid 1D 1 H NMR/ESI MS 1 approach: Hybrid 1D 1 H NMR/ESI MS 1 metabolomics method

Abstract

We present a novel approach to improve accuracy of metabolite identification by combining direct infusion ESI MS1 with 1D 1H NMR spectroscopy. The new approach first applies standard 1D 1H NMR metabolite identification protocol by matching the chemical shift, J-coupling and intensity information of experimental NMR signals against the NMR signals of standard metabolites in metabolomics library. This generates a list of candidate metabolites. The list contains false positive and ambiguous identifications. Next, we constrained the list with the chemical formulas derived from high-resolution direct infusion ESI MS1 spectrum of the same sample. Detection of the signals of a metabolite both in NMR and MS significantly improves the confidence of identification and eliminates false positive identification. 1D 1H NMR and direct infusion ESI MS1 spectra of a sample can be acquired in parallel in several minutes. This is highly beneficial for rapid and accurate screening of hundreds of samples in high-throughput metabolomics studies. In order to make this approach practical, we developed a software tool, which is integrated to Chenomx NMR Suite. The approach is demonstrated on a model mixture, tomato and Arabidopsis thaliana metabolite extracts, and human urine.

Authors:
 [1];  [1];  [2];  [2];  [1];  [1]
  1. Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland WA 99354 USA
  2. Department of Ecology and Evolutionary Biology, University of Kansas, Lawrence KS 66045 USA
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
1340865
Report Number(s):
PNNL-SA-117020
Journal ID: ISSN 0749-1581; 49150; 48397; KP1704020
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Magnetic Resonance in Chemistry; Journal Volume: 54; Journal Issue: 12
Country of Publication:
United States
Language:
English
Subject:
Environmental Molecular Sciences Laboratory

Citation Formats

Walker, Lawrence R., Hoyt, David W., Walker, S. Michael, Ward, Joy K., Nicora, Carrie D., and Bingol, Kerem. Unambiguous metabolite identification in high-throughput metabolomics by hybrid 1D 1 H NMR/ESI MS 1 approach: Hybrid 1D 1 H NMR/ESI MS 1 metabolomics method. United States: N. p., 2016. Web. doi:10.1002/mrc.4503.
Walker, Lawrence R., Hoyt, David W., Walker, S. Michael, Ward, Joy K., Nicora, Carrie D., & Bingol, Kerem. Unambiguous metabolite identification in high-throughput metabolomics by hybrid 1D 1 H NMR/ESI MS 1 approach: Hybrid 1D 1 H NMR/ESI MS 1 metabolomics method. United States. doi:10.1002/mrc.4503.
Walker, Lawrence R., Hoyt, David W., Walker, S. Michael, Ward, Joy K., Nicora, Carrie D., and Bingol, Kerem. Fri . "Unambiguous metabolite identification in high-throughput metabolomics by hybrid 1D 1 H NMR/ESI MS 1 approach: Hybrid 1D 1 H NMR/ESI MS 1 metabolomics method". United States. doi:10.1002/mrc.4503.
@article{osti_1340865,
title = {Unambiguous metabolite identification in high-throughput metabolomics by hybrid 1D 1 H NMR/ESI MS 1 approach: Hybrid 1D 1 H NMR/ESI MS 1 metabolomics method},
author = {Walker, Lawrence R. and Hoyt, David W. and Walker, S. Michael and Ward, Joy K. and Nicora, Carrie D. and Bingol, Kerem},
abstractNote = {We present a novel approach to improve accuracy of metabolite identification by combining direct infusion ESI MS1 with 1D 1H NMR spectroscopy. The new approach first applies standard 1D 1H NMR metabolite identification protocol by matching the chemical shift, J-coupling and intensity information of experimental NMR signals against the NMR signals of standard metabolites in metabolomics library. This generates a list of candidate metabolites. The list contains false positive and ambiguous identifications. Next, we constrained the list with the chemical formulas derived from high-resolution direct infusion ESI MS1 spectrum of the same sample. Detection of the signals of a metabolite both in NMR and MS significantly improves the confidence of identification and eliminates false positive identification. 1D 1H NMR and direct infusion ESI MS1 spectra of a sample can be acquired in parallel in several minutes. This is highly beneficial for rapid and accurate screening of hundreds of samples in high-throughput metabolomics studies. In order to make this approach practical, we developed a software tool, which is integrated to Chenomx NMR Suite. The approach is demonstrated on a model mixture, tomato and Arabidopsis thaliana metabolite extracts, and human urine.},
doi = {10.1002/mrc.4503},
journal = {Magnetic Resonance in Chemistry},
number = 12,
volume = 54,
place = {United States},
year = {Fri Sep 16 00:00:00 EDT 2016},
month = {Fri Sep 16 00:00:00 EDT 2016}
}