Applications of liquid chromatography coupled to mass spectrometry-based metabolomics in clinical chemistry and toxicology: A review.

International audienceThe metabolome is the set of small molecular mass organic compounds found in a given biological media. It includes all organic substances naturally occurring from the metabolism of the studied living organism, except biological polymers, but also xenobiotics and their biotransformation products. The metabolic fingerprints of biofluids obtained by mass spectrometry (MS) or nuclear magnetic resonance (NMR)-based methods contain a few hundreds to thousands of signals related to both genetic and environmental contributions. Metabolomics, which refers to the untargeted quantitative or semi-quantitative analysis of the metabolome, is a promising tool for biomarker discovery. Although proof-of-concept studies by metabolomics-based approaches in the field of toxicology and clinical chemistry have initially been performed using NMR, the use of liquid chromatography hyphenated to mass spectrometry (LC/MS) has increased over the recent years, providing complementary results to those obtained with other approaches. This paper reviews and comments the input of LC/MS in this field. We describe here the overall process of analysis, review some seminal papers in the field and discuss the perspectives of metabolomics for the biomonitoring of exposure and diagnosis of diseases

Development of an electrospray-mass spectral database for annotating metabolomics datasets: application to the analysis of the adult human urinary metabolome

Metabolomics opens new perspectives for biomarker discovery in the field of nutrition and heath, and also in the development of system biology. The metabolic profiles of biofluids obtained by mass spectrometry or nuclear magnetic resonance contain a few hundreds to thousands of signals. However, a major part of this information remains unknown, or at least not characterized in the analytical systems, thus hampering the obtention of biologically meaningfull data. In this context, we here report on the development of an electrospray (ESI) spectral database for the annotation of high resolution mass spectrometry based metabolomics data sets and on its application to the analysis of urine samples from a cohort of healthy volunteers