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

Abstract

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.

Authors:
ORCiD logo
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
1434843
Report Number(s):
PNNL-SA-133346
Journal ID: ISSN 2571-5135; 49679; KP1704020
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: High-Throughput; Journal Volume: 7; Journal Issue: 2
Country of Publication:
United States
Language:
English
Subject:
targeted profiling; untargeted metabolomics; mass spectrometry; nuclear magnetic resonance spectroscopy; hybrid NMR/MS methods; Environmental Molecular Sciences Laboratory

Citation Formats

Bingol, Kerem. Recent Advances in Targeted and Untargeted Metabolomics by NMR and MS/NMR Methods. United States: N. p., 2018. Web. doi:10.3390/ht7020009.
Bingol, Kerem. Recent Advances in Targeted and Untargeted Metabolomics by NMR and MS/NMR Methods. United States. doi:10.3390/ht7020009.
Bingol, Kerem. Wed . "Recent Advances in Targeted and Untargeted Metabolomics by NMR and MS/NMR Methods". United States. doi:10.3390/ht7020009.
@article{osti_1434843,
title = {Recent Advances in Targeted and Untargeted Metabolomics by NMR and MS/NMR Methods},
author = {Bingol, Kerem},
abstractNote = {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.},
doi = {10.3390/ht7020009},
journal = {High-Throughput},
number = 2,
volume = 7,
place = {United States},
year = {Wed Apr 18 00:00:00 EDT 2018},
month = {Wed Apr 18 00:00:00 EDT 2018}
}