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Current and Future Perspectives on the Structural Identification of Small Molecules in Biological Systems

Open access
Dias, Daniel, Jones, Oliver, Beale, David, Boughton, Berin, Benheim, Devin, Kouremenos, Konstantinos, Wolfender, Jean-Luc, Wishart, David·2016·Metabolites

Abstract

Although significant advances have been made in recent years, the structural elucidation of small molecules continues to remain a challenging issue for metabolite profiling. Many metabolomic studies feature unknown compounds; sometimes even in the list of features identified as “statistically significant” in the study. Such metabolic “dark matter” means that much of the potential information collected by metabolomics studies is lost. Accurate structure elucidation allows researchers to identify these compounds. This in turn, facilitates downstream metabolite pathway analysis, and a better understanding of the underlying biology of the system under investigation. This review covers a range of methods for the structural elucidation of individual compounds, including those based on gas and liquid chromatography hyphenated to mass spectrometry, single and multi-dimensional nuclear magnetic resonance spectroscopy, and high-resolution mass spectrometry and includes discussion of data standardization. Future perspectives in structure elucidation are also discussed; with a focus on the potential development of instruments and techniques, in both nuclear magnetic resonance spectroscopy and mass spectrometry that, may help solve some of the current issues that are hampering the complete identification of metabolite structure and function.

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Metadata

Authors
Dias, D., Jones, O., Beale, D., Boughton, B., Benheim, D., Kouremenos, K., Wolfender, J.-L., & Wishart, D.
Venue
Metabolites
Publisher
MDPI AG
Published
2016-12-15
Volume
6
Issue
4
Pages
46
ISSN
2218-1989 (ISSN-L)
OpenAlex
W2562812629
Cited by
161
References
8
FWCI
8.73
Type
journal article
Language
en
Open access
gold

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CoChat. (2026). Citation check: Current and Future Perspectives on the Structural Identification of Small Molecules in Biological Systems. https://app.cochat.ai/papers/10.3390/metabo6040046
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Dias, D., Jones, O., Beale, D., Boughton, B., Benheim, D., Kouremenos, K., Wolfender, J.-L., & Wishart, D. (2016). Current and Future Perspectives on the Structural Identification of Small Molecules in Biological Systems. Metabolites. https://doi.org/10.3390/metabo6040046

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