Current Challenges and Recent Developments in Mass Spectrometry-Based Metabolomics

High-resolution mass spectrometry (MS) has advanced the study of metabolism in living systems by allowing many metabolites to be measured in a single experiment. Although improvements in mass detector sensitivity have facilitated the detection of greater numbers of analytes, compound identification strategies, feature reduction software, and data sharing have not kept up with the influx of MS data. Here, we discuss the ongoing challenges with MS-based metabolomics, including de novo metabolite identification from mass spectra, differentiation of metabolites from environmental contamination, chromatographic separation of isomers, and incomplete MS databases. Because of their popularity and sensitive detection of small molecules, this review focuses on the challenges of liquid chromatography-mass spectrometry-based methods. We then highlight important instrumentational, experimental, and computational tools that have been created to address these challenges and how they have enabled the advancement of metabolomics research.

Automated summary

High-resolution mass spectrometry has revolutionized the study of metabolism in living systems, allowing for the measurement of numerous metabolites in a single experiment. Despite improvements in mass detector sensitivity, challenges remain in metabolite identification, differentiation from environmental contaminants, chromatographic separation, and incomplete databases. Liquid chromatography-mass spectrometry-based methods are popular for their sensitive detection of small molecules, and advancements in instrumentation, experimental techniques, and computational tools have been developed to address these challenges.