Recent Advances in Targeted and Untargeted Metabolomics by NMR and MS/NMR Methods
Open accessAbstract
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 the manual absolute quantitation step of metabolites in one-dimensional (1D) 1H nuclear magnetic resonance (NMR) spectra. This provides more consistency between inter-laboratory comparisons. Integration of two-dimensional (2D) NMR metabolomics databases under a unified web server allowed for 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 (MS). These hybrid MS/NMR approaches accelerated the identification of unknowns in untargeted studies, and now they are allowing for profiling ever larger number of metabolites in application studies.
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Untargeted metabolomics methods have the advantage of detecting many thousands of metabolite features; however, most compounds detected via mass spectrometry and NMR are orphan compounds whose structure has not been identified.
“Untargeted metabolomics methods have the advantage of being able to detect many thousands of metabolite features; however, most compounds detected via mass spectrometry and NMR are orphan compounds, that is, their structure has not been identified122–124.”
From Measuring biological age using omics data (2022) · cites this paper as [122]
Targeted methods have better sensitivity but are limited by predefining a set of metabolites to look for, greatly reducing the number of features detected and precluding the discovery of new metabolites.
“Targeted methods have better sensitivity but are limited by predefining a set of metabolites to look for in the experiment, greatly reducing the number of features detected and precluding the discovery of new metabolites122–124.”
From Measuring biological age using omics data (2022) · cites this paper as [122]
Sensitivity is a challenge in untargeted methods, and many metabolites are detected in some but not other samples, which limits the utility of many analytes for modelling.
“Sensitivity is another challenge in untargeted methods, and many metabolites are detected in some but not other samples122–124, which limits the utility of many analytes for modelling.”
From Measuring biological age using omics data (2022) · cites this paper as [122]
In both targeted and untargeted methods, even for confidently identified compounds, the biological processes that generated them are often poorly understood.
“In both targeted and untargeted methods, even for confidently identified compounds, the biological processes that generated them are often poorly understood122–125.”
From Measuring biological age using omics data (2022) · cites this paper as [122]
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Measuring biological age using omics data
Rutledge, J., Oh, H., & Wyss-Coray, T. (2022) · Nature Reviews Genetics · doi:10.1038/s41576-022-00511-7 · Cited by 570 · see citing works
HR-MAS NMR Based Quantitative Metabolomics in Breast Cancer
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- Authors
- Bingol, K.
- Affiliations
- Pacific Northwest National Laboratory (US)
- Corresponding author
- Bingol, Kerem
- ORCID
- Bingol, Kerem
- Venue
- High-Throughput
- Publisher
- MDPI AG
- Published
- 2018-04-18
- Volume
- 7
- Issue
- 2
- Pages
- 9
- ISSN
- 2076-3905 (ISSN-L)
- 2571-5135
- PMC
- PMC6023270
- OpenAlex
- W2802252242
- Cited by
- 172
- References
- 72
- Citations by year
- 2026: 11 · 2025: 14 · 2024: 27 · 2023: 21 · 2022: 27 · 2021: 25 · 2020: 25 · 2019: 18 · 2018: 4
- FWCI
- 1.77
- Type
- journal article
- Language
- en
- Open access
- gold
- doi.org
- Licence
- Locations
- Microarrays (publishedVersion, cc-by)
- Europe PMC (PubMed Central) (publishedVersion, cc-by)
- PubMed Central (publishedVersion, cc-by)
- PubMed (publishedVersion)
- OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
- Funders
- U.S. Department of Energy (DE-AC05–76RL01830, 76RL01830, AC05-76RL01830, DE-AC05?, Contract DE-AC05-76RL01830)
- Battelle (AC05-76RL01830, DE- AC05-76RL01830, DE-AC05)
- Biological and Environmental Research (DE-AC05-76 RL01830, AC05-76RL01830, 76RL01830)
- Laboratory Directed Research and Development (76RL01830, DEAC05–76RL01830)
- Pacific Northwest National Laboratory (DEAC0576RL01830, 76RL01830)
- Topics
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Metabolomics and Mass Spectrometry Studies
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Microbial Metabolic Engineering and Bioproduction
- Physical Sciences › Chemistry › Spectroscopy › Advanced NMR Techniques and Applications
- Keywords
- targeted metabolomics, untargeted metabolomics, NMR metabolomics, mass spectrometry, absolute quantification, metabolite identification, cheminformatics, interlaboratory comparison, metabolite profiling
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