Recent Advances in Targeted and Untargeted Metabolomics by NMR and MS/NMR Methods

Bingol, Kerem

doi:10.3390/ht7020009

Recent Advances in Targeted and Untargeted Metabolomics by NMR and MS/NMR Methods

Journal Article · Wed Apr 18 00:00:00 EDT 2018 · High-Throughput

DOI:https://doi.org/10.3390/ht7020009· OSTI ID:1434843

^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL); DOE/OSTI

Metabolomics has made significant progress in multiple fronts in the last 18 months. This minireview aimed to give an overview of these advancements in the light of their contribution to targeted and untargeted metabolomics. New computational approaches have emerged to overcome manual absolute quantitation step of metabolites in 1D 1H NMR spectra. This provides more consistency between inter-laboratory comparisons. Integration of 2D NMR metabolomics databases under a unified web server allowed very accurate identification of the metabolites that have been catalogued in these databases. For the remaining uncatalogued and unknown metabolites, new cheminformatics approaches have been developed by combining NMR and mass spectrometry. These hybrid NMR/MS approaches accelerated the identification of unknowns in untargeted studies, and now they are allowing to profile ever larger number of metabolites in application studies.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Biological and Environmental Research (BER)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1434843

Alternate ID(s):: OSTI ID: 1763362

Report Number(s):: PNNL-SA--133346; 49679; KP1704020

Journal Information:: High-Throughput, Journal Name: High-Throughput Journal Issue: 2 Vol. 7; ISSN 2571-5135

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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