Synopsis:
Metabolomics is a rapidly evolving field that studies the metabolism of a living system in relationship to its phenotype, including health and disease states. The two primary analytical techniques used are nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS), which provide both qualitative and quantitative high-resolution information concerning the metabolites present in a cell, tissue, or biofluid. Rapid progress is being made in method development and their application to complex biological systems. Advances in statistical methods, including big data approaches and rapidly growing databases, are also impacting the field. The purpose of this workshop is to bring together metabolomics experts in NMR, MS, and bioinformatics to discuss recent successes and challenges in their research.

Expanded narrative:
In recent years, metabolomics (sometimes also called metabonomics) has made great strides in the analysis of complex metabolite molecular mixtures encountered in many different areas of the life sciences ranging from food to biomedicine. Many powerful applications have emerged for rapid screening, biomarker identification, diagnostics, and the identification of biochemical pathways and their fluxes. In the human body alone, it has been estimated that more than 150,000 different metabolites exist, most of which are still unknown. There is a clear need for the development of new tools for the identification of unknowns and their assignment to new biochemical pathways.

The two main analytical techniques in metabolomics are mass spectrometry (MS) and nuclear magnetic resonance (NMR) spectroscopy. Both techniques are very powerful on their own, but in the past their high complementarity has impeded their synergistic use. As a consequence, and due to cost and expertise needed to run these instruments, many research labs predominantly use one of the techniques over the other. When both techniques are used, they are often applied independently rather than as a hyphenated system, and comparison of the results can be inconclusive.

This TSRC workshop has the goal to bring together leading scientists in both NMR- and MS-based metabolomics to spur constructive discussions about current successes and challenges of both MS and NMR. Particularly how to optimize the integration of these two methods to produce new and better science. We also invite speakers who are at the forefront of metabolomics applications to inspire new metabolomics tools in terms of sample preparation, quality control, hardware, software, databases, and reproducibility.

Relationship to molecular sciences:
Metabolites are small biomolecules with a molecular weight < 1500 Da and provide a functional readout of the biochemistry of a cell. Metabolomics can be considered as the ultimate challenge in the analysis of complex mixtures containing hundreds of different metabolites. The analysis of these mixtures requires a combination of analytical-chemical techniques (MS, NMR, chromatography), spectral databases, and computational tools, including empirical and high-level quantum-chemical computations.