title: The application of NMR-pattern-recognition methods to the classification of reduced, peracetylated oligosaccharide residues.
abstract: In the present paper homo- and hetero-nuclear correlation spectroscopies have been used to assign proton and carbonyl carbon resonances of a number of reduced, peracetylated mono- and oligo-saccharide derivatives. Each of the native structures for which assignments were made represent residues or substructures typically found in N- or O-linked glycans. Using the assigned NMR parameters as a basis, residues contained in parent structures were classified according to their residue type and glycosidic substitution sites using a relatively simple K-Nearest Neighbor pattern recognition approach. The method was able to correctly assign 99% of 77 "test residues" to their correct structural class using the full set of 19 assigned parameters as a basis. Similar correlations made between data and structure were less successful when reduced variable sets selected on the basis of SIMCA optimization were used.
authors.affiliation: Department of Chemistry, University of Texas, Dallas, Richardson 75083-0688.
authors.forename: W J
authors.initials: WJ
authors.lastname: Goux
authors.forename: D S
authors.initials: DS
authors.lastname: Weber
mesh_terms: D000107:Acetylation; D002240:Carbohydrate Sequence; D005688:Galactosamine / Q000737:chemistry; D005690:Galactose / Q000737:chemistry; D005944:Glucosamine / Q000737:chemistry; D005947:Glucose / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D008358:Mannose / Q000737:chemistry; D008969:Molecular Sequence Data; D009844:Oligosaccharides / Q000737:chemistry* / Q000145:classification; D010084:Oxidation-Reduction; D010463:Peracetic Acid
chemical_list: D009844:Oligosaccharides; D005688:Galactosamine; D010463:Peracetic Acid; D005947:Glucose; D005944:Glucosamine; D008358:Mannose; D005690:Galactose