Mass spectrometry and metabolomics: past, present and future

Abstract

From humble beginnings, the scientific discipline of metabolomics has developed with a multitude of small but significant steps in the last 15 years. Today, we are interrogating the metabolite complement of biological systems in significantly greater depth and with higher accuracy and quality than we could ever predict 15 years ago. Many developments that have emerged during this journey have been related to new tools, from analytical instruments to computational software and including novel methodologies associated with instruments and software. With these innovative tools we are deriving new knowledge related to metabolism, biochemical synthesis and the regulation of complex biological networks in diverse organisms from microbes and alga, through plants and model organisms including Arabidopsis, Daphnia and Drosophila to mammals. The application of analytical platforms is one hugely important area where development in the past has, and in the future will shape our capabilities. The technological advances which allowed us to detect hundreds or thousands of metabolites in an untargeted approach, applying mass spectrometry (MS) and NMR spectroscopy, was one of the significant driving forces in the expansion of metabolomics at the end of the 20th century and in the early years of the 21st century. The two techniques of MS and NMR are highly complementary and when applied synergistically in studies they can increase our capabilities to answer biological questions. Today, MS and NMR are applied in greater than 80 % of all published metabolomics studies. Mass spectrometry, including its integration with separation techniques including liquid chromatography and associated variants, gas chromatography and capillary electrophoresis, is a powerful bio-analytical tool to apply in metabolomics. In studies where the metabolites of interest are known and chemical standards are available absolute quantification can be applied with high precision, accuracy and sensitivity; although the metabolites still have to be extracted from the samples in a robust and quantitative (or at least known) extent, which is an important aspect in these studies. These techniques have been applied in many areas including pharmaceutical drug development, environmental testing laboratories and anti-doping laboratories such as were applied in the 2012 Olympic Games. Mass spectrometry can also be applied to study thousands of metabolites in a single sample in untargeted studies where the metabolites of biological importance are not known a priori; a true discovery platform providing an unparalleled phenotypic readout comprising thousands of metabolites. It is with great pleasure that as Guest Editors we present a special issue of the journal Metabolomics focused on the development and application of mass spectrometry. Here we will focus on past achievements, current tools, developments for the future and novel applications. We have planned this special issue to provide an overview of the current role and potential of MS for metabolomics which have not been previously observed. We wish to thank our contributing authors and provide special thanks to our sponsors for this special issue; Agilent Technologies, LECO and Thermo Fisher Scientific. W. B. Dunn (&) School of Biosciences, The University of Birmingham, Edgbaston, Birmingham B15 2TT, UK e-mail: w.dunn@bham.ac.uk