Metabolomics

Metabolomics is a newly emerging field of “omics” research concerned with the comprehensive characterization of the small molecule metabolites in biological systems. It can provide an overview of the metabolic status and global biochemical events associated with a cellular or biological system. As such, it can accurately and comprehensively depict both the steady-state physiological state of a cell or organism and of their dynamic responses to genetic, abiotic and biotic environmental modulation.

Mass spectrometry (MS) is a highly established field of chemical analysis and analytical science^[1], in which it measures the mass-to-charge ratio (m/z) of a molecular ion, an inherited property of molecule defined by the mass number m of an ion divided by its charge number z. Ion mobility spectrometry (IMS) separates ions based on size-to-charge ratios or differential ion mobility. Therefore, in hyphenated IMS-MS instrumentation, ions are separated on the size-to-charge ratio of differential ion mobility in the IMS component and the mass-to-charge ratio in the MS component. A two-dimensional separation is obtained based on size/molecular functionality and mass^[2]. The main advantage of coupling IMS-MS is that IMS can separate isomers of the same chemical compound and MS identifies those compounds.

An IMS-MS instrument must perform five basic processes: Sample introduction, compound ionization, ion mobility separation, mass separation and ion detection. Samples can be introduced into an ion mobility–mass spectrometer in a variety of ways. Vapour samples and semi-volatile compounds can be directly introduced or thermally desorbed from collection filters, biofluids such as saliva, or traps. Liquid samples are commonly directly infused into the IMS-MS. Effluents from gas and liquid chromatographs can be easily introduced into an IMS-MS.

Metabolomic studies:

• Volatilome metabolomics and databases, recent advances and needs
  R Cumeras, Curr Metabolomics, 2017, 5(2): 79 – 89. http://www.eurekaselect.com/152040

• A rabbit model for assessment of volatile metabolite changes observed from skin: a pressure ulcer case study.
  M Schivo, AA Aksenov, A Pasamontes, R Cumeras, S Weisker, AM Oberbauer, CE Davis. J Breath Res, 2017, 11 (1), 016007. http://iopscience.iop.org/article/10.1088/1752-7163/aa51d7/meta

• A compendium of volatile organic compounds (VOCs) released by human cell lines.
  W. Filipiak, P. Mochalski, J.Troppmair, K.Unterkofler, A.Agapiou, C.E.Davis, R. Cumeras, C. Ager, A. Filipiak. Curr Med Chem, 2016, 23: 1-20. http://benthamscience.com/journals/current-medicinal-chemistry/article/141998/

• Detection of fungal metabolites using non-invasive techniques from Gallus gallus domesticus.
  R. Cumeras, A. Pasamontes, A.A. Aksenov, A.G. Fung, A.N. Cianchetta, H.Doan, R.M.Davis, C.E. Davis. 11th International Conference of the Metabolomics Society. San Francisco, CA, United States of America. 29 June – 2th July 2015. (ORAL PRESENTATION)

• Coupling a branch enclosure with differential Mobility Spectrometry to isolate and measure plant volatiles in contained greenhouse settings. M.M.McCartney, S.L.Spitulski, A.Pasamontes, D.J.Peirano, M.J.Schirle, R.Cumeras, J.D.Simmons, J.L.Ware, J.F.Brown, A.J.Y.Poh, S.C.Dike, E.K.Foster, K.E.Godfrey, C.E.Davis. Talanta, 2016, 146: 148-54. http://dx.doi.org/10.1016/j.talanta.2015.08.039.

• Using Skin Volatile Compounds to Detect Early-Stage Pressure Ulcers.
  M. Schivo, A.A. Aksenov, A. Pasamontes, A.M. Oberbauer, R.Cumeras, R.Fink, R.Johnson, C.E. Davis. American Thoracic Society 2015 International Conference, in A43. Evolving Technologies in Critical Care, p. A1651. Denver, CO, United States of America, 15-20^th May 2015.

• Chemical Analysis of Whale Breath Volatiles: A Case Study for Non-Invasive Field Health Diagnostics of Marine Mammals
  R.Cumeras†, W.HK.Cheung†, F.Gulland, D.Goley, C.E.Davis. († joint first authors) Metabolites, 2014, 4:790-806. DOI:10.3390/metabo4030790

• Online-monitoring of drugs with ion mobility spectrometry in patients under anesthesia.
  R. Cumeras, P. Favrod, H. Buchinger, S. Kreuer, Th. Volk, E. Figueras, I. Gràcia, S. Maddula, J.I. Baumbach. , In Abstracts of the Breath Summit 2013: International Conference of Breath Research, Page 118. Saarbrücken/Wallerfangen, Germany, June 9-12^th 2013.

References:
[1] Glish G.L. and Vachet R. W. The basics of mass spectrometry in the twenty-first century. Nat. Rev. Drug Discov. (2003) 2: 140-150.
[2] Kanu A. B. et al. Ion mobility-mass spectrometry. J. Mass Spectrom. (2008) 43: 1-22.

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