Structural Mass Spectrometry for Metabolomics
Structural mass spectrometry (MS) is a chemical structure-revealing analytical technique that measures mass/charge ratio of ions. Biochemical analyses in the context of metabolomics—which seeks chemical descriptions of cellular, organismal, and even community biology—pose challenges distinct from past applications of MS. The scientific need for both far greater depth and breadth of metabolic analytes is manifested analytically in two general approaches: the “Biomarker” approach and the “Pathway” approach. In this chapter, the basic principles of mass spectrometry relevant to these two approaches to metabolomics are reviewed. The emphasis is on practical aspects of how experimental design interacts with instrument designs and capabilities. Both simulated theoretical and real-life analyses are used to illustrate the key concepts and their ramifications.
Key wordsHigh resolution MS Stable isotope resolved metabolomics Isotopologue analysis Metabolic pathways
Fourier transform ion cyclotron resonance
High information throughput
Inductively coupled plasma MS
Minimum detectable limits
Minimum quantifiable limits
Multiple reaction monitoring
MS to the 2nd or tandem MS
MS to the nth
Nuclear magnetic resonance spectroscopy
Stable isotope-resolved metabolomics
Time of flight
The unpublished data shown here was supported in part by grants from NSF EPSCoR EPS-0447479, NIH 1R01CA118434-01A2, NCI R21CA133688, and the Susan G. Komen Foundation BCTR0503648 while the published data was supported by the grants listed in the cited publications. The author thanks T. Fan, A.N. Lane, H, Moseley, J. Winiike, P. Lorkiewicz, M. Arita, J. Goran, and T. Cassel, among numerous others, for helpful discussions.
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