title: Explanatory signal interpretation and metabolite identification strategies for nominal mass FIE-MS metabolite fingerprints.
abstract: Flow injection electrospray mass spectrometry (FIE-MS) metabolite fingerprinting is widely used as a 'first pass' screen for compositional differences, where discrimination between samples can be achieved without any preconceptions. Powerful data analysis algorithms can be used to select and rank FIE-MS fingerprint variables highly explanatory of the biological problem under investigation. We describe how to create a species-specific FIE-MS/MS(n) metabolite database and how to then query the database to predict the identity of highly significant variables within FIE-MS fingerprints. The protocol details how to interpret m/z signals within the explanatory variable list based on a correlation analysis in conjunction with an investigation of mathematical relationships regarding (de)protonated molecular ions, salt adducts, neutral losses and dimeric associations routinely observed in FIE-MS fingerprints. Although designed for use by biologists/analytical chemists, collaboration with data-mining experts is generally advised. The protocol is applicable in any areas of bioscience research involving FIE-MS fingerprinting.
authors.affiliation: Institute of Biological Sciences, Aberystwyth University, Aberystwyth, Ceredigion, SY23 3DA, UK.
authors.forename: David P
authors.initials: DP
authors.lastname: Overy
authors.forename: David P
authors.initials: DP
authors.lastname: Enot
authors.forename: Kathleen
authors.initials: K
authors.lastname: Tailliart
authors.forename: Helen
authors.initials: H
authors.lastname: Jenkins
authors.forename: David
authors.initials: D
authors.lastname: Parker
authors.forename: Manfred
authors.initials: M
authors.lastname: Beckmann
authors.forename: John
authors.initials: J
authors.lastname: Draper
mesh_terms: D000465:Algorithms; D019295:Computational Biology / Q000379:methods*; D016208:Databases, Factual; D008660:Metabolism; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods*