Metabolite identification and quantitation in LC-MS/MS-based metabolomics

Metabolomics aims at detection and quantitation of all metabolites in biological samples. The presence of metabolites with a wide variety of physicochemical properties and different levels of abundance challenges existing analytical platforms used for identification and quantitation of metabolites. Significant efforts have been made to improve analytical and computational methods for metabolomics studies.This review focuses on the use of liquid chromatography with tandem mass spectrometry (LC-MS/MS) for quantitative and qualitative metabolomics studies. It illustrates recent developments in computational methods for metabolite identification, including ion annotation, spectral interpretation and spectral matching. We also review selected reaction monitoring and high-resolution MS for metabolite quantitation. We discuss current challenges in metabolite identification and quantitation as well as potential solutions.

► A review of LC-MS/MS based quantitative and qualitative metabolomics studies. ► A framework summarizing computational methods for improved metabolite identification. ► LC-SRM-MS/MS and LC-HRMS-based metabolite quantitation. ► Challenges and future perspectives in metabolite identification and quantitation.