title: Automatic structure determination of regular polysaccharides based solely on NMR spectroscopy.
abstract: The structural analysis of polysaccharides requires that the sugar components and their absolute configurations are determined. We here show that this can be performed based on NMR spectroscopy by utilizing butanolysis with (+)- and (-)-2-butanol that gives the corresponding 2-butyl glycosides with characteristic (1)H and (13)C NMR chemical shifts. The subsequent computer-assisted structural determination by CASPER can then be based solely on NMR data in a fully automatic way as shown and implemented herein. The method is additionally advantageous in that reference data only have to be prepared once and from a user's point of view only the unknown sample has to be derivatized for use in CASPER.
authors.affiliation: Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University, S-106 91 Stockholm, Sweden.
authors.forename: Magnus
authors.initials: M
authors.lastname: Lundborg
authors.forename: Carolina
authors.initials: C
authors.lastname: Fontana
authors.forename: Göran
authors.initials: G
authors.lastname: Widmalm
mesh_terms: D002236:Carbohydrate Conformation; D002240:Carbohydrate Sequence; D004926:Escherichia coli; D007711:Klebsiella pneumoniae; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008969:Molecular Sequence Data; D019081:O Antigens / Q000737:chemistry*; D012015:Reference Standards; D017421:Sequence Analysis / Q000379:methods; D012984:Software
chemical_list: D019081:O Antigens