title: Identification of hexose diastereomers by means of tandem mass spectrometry of oxocarbenium ions followed by neural networks analysis.
abstract: The ion abundances in the tandem mass spectra of oxocarbenium ions generated from aldohexoses and ketohexoses under electrospray ionization conditions depend on their stereochemistry. The ratios of the abundances of two of the major ions m/z 85 and 91 are different in the aldohexoses and the ketohexoses. Principal component analysis (PCA) allowed visual differentiation of the hexose isomers. However, identification of an individual hexose was difficult. The data were subjected to neural network analysis (NNA) using a multilayer perceptron (MLP) model. The model was first trained using the data from the 11 hexoses and then used to identify the hexoses using fresh data acquired later. There was 100% identification of the various hexoses. The hexose units in methyl glucoside, mannoside and galactoside could also be identified accurately. The method can therefore be used for the characterization of hexose units from monosaccharides and glycosides.
authors.affiliation: Sophisticated Analytical Instrument Facility, Central Drug Research Institute, Lucknow-226001, India. kpmadhusudanan@hotmail.com
authors.forename: K P
authors.initials: KP
authors.lastname: Madhusudanan
authors.forename: Mukesh
authors.initials: M
authors.lastname: Srivastava
mesh_terms: D006601:Hexoses / Q000737:chemistry*; D008697:Methane / Q000031:analogs & derivatives* / Q000737:chemistry*; D016571:Neural Networks, Computer; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods*; D013237:Stereoisomerism; D053719:Tandem Mass Spectrometry / Q000379:methods*
chemical_list: D006601:Hexoses; D008697:Methane