Closed-loop, multiobjective optimization of two-dimensional gas chromatography/mass spectrometry for serum metabolomics

O' Hagan, Steve and Dunn, Warwick B. and Knowles, Joshua D. and Broadhurst, David and Williams, Rebecca and Ashworth, Jason J. and Cameron, Maureen and Kell, Douglas B. (2007) Closed-loop, multiobjective optimization of two-dimensional gas chromatography/mass spectrometry for serum metabolomics. Analytical Chemistry, 79 (2). pp. 464-476. ISSN 1520-4782

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Abstract

Metabolomics seeks to measure potentially all the metabolites in a biological sample, and consequently, we need to develop and optimize methods to increase significantly the number of metabolites we can detect. We extended the closed-loop (iterative, automated) optimization system that we had previously developed for one-dimensional GC-TOF-MS (O'Hagan, S.; Dunn, W. B.; Brown, M.; Knowles, J. D.; Kell, D. B. Anal. Chem. 2005, 77, 290−303) to comprehensive two-dimensional (GC×GC) chromatography. The heuristic approach used was a multiobjective version of the efficient global optimization algorithm. In just 300 automated runs, we improved the number of metabolites observable relative to those in 1D GC by some 3-fold. The optimized conditions allowed for the detection of over 4000 raw peaks, of which some 1800 were considered to be real metabolite peaks and not impurities or peaks with a signal/noise ratio of less than 5. A variety of computational methods served to explain the basis for the improvement. This closed-loop optimization strategy is a generic and powerful approach for the optimization of any analytical instrumentation.