Ensuring Fact-Based Metabolite Identification in Liquid Chromatography-Mass Spectrometry-Based Metabolomics

Metabolite identification represents a major bottleneck in contempo-rary metabolomics research and a step where critical errors may occur and pass unnoticed. This is especially the case for studies employing liquid chromatography- mass spectrometry technology, where there is increased concern on the validity of the proposed identities. In the present perspective article, we describe the issue and categorize the errors into two types: identities that show poor biological plausibility and identities that do not comply with chromatographic data and thus to physicochemical properties (usually hydrophobicity/hydrophilicity) of the proposed molecule. We discuss the problem, present characteristic examples, and propose measures to improve the situation.

Automated summary

Metabolite identification is a major challenge in contemporary metabolomics research, particularly in liquid chromatography-mass spectrometry technology. This article categorizes the errors into two types: biologically implausible identities and identities that do not match the chromatographic and physicochemical properties of the proposed molecule. It discusses the issue, presents examples, and proposes measures for improvement.