Chemical Discovery in the Era of Metabolomics

Journal of the American Chemical Society
Miriam Sindelar, Gary J Patti


Untargeted metabolomics aims to quantify the complete set of metabolites within a biological system, most commonly by liquid chromatography/mass spectrometry (LC/MS). Since nearly the inception of the field, compound identification has been widely recognized as the rate-limiting step of the experimental workflow. In spite of exponential increases in the size of metabolomic databases, which now contain experimental MS/MS spectra for over a half a million reference compounds, chemical structures still cannot be confidently assigned to many signals in a typical LC/MS dataset. The purpose of this Perspective is to consider why identification rates continue to be low in untargeted metabolomics. One rationalization is that many naturally occurring metabolites detected by LC/MS are true "novel" compounds that have yet to be incorporated into metabolomic databases. An alternative possibility, however, is that research data do not provide database matches because of informatic artifacts, chemical contaminants, and signal redundancies. Increasing evidence suggests that, for at least some sample types, many unidentifiable signals in untargeted metabolomics result from the latter rather than new compounds originating from the specimen bein...Continue Reading


Sep 13, 2020·Analytical and Bioanalytical Chemistry·Kang Uk KimMyeong Hee Moon
Oct 22, 2020·Metabolites·Gabriel RiquelmeMaría Eugenia Monge

Related Concepts

Mass Spectrometry
Structural protein
Liquid Chromatography Mass Spectrometry

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