title: Fragment Assembly Approach Based on Graph/Network Theory with Quantum Chemistry Verifications for Assigning Multidimensional NMR Signals in Metabolite Mixtures.
abstract: The abundant observation of chemical fragment information for molecular complexities is a major advantage of biological NMR analysis. Thus, the development of a novel technique for NMR signal assignment and metabolite identification may offer new possibilities for exploring molecular complexities. We propose a new signal assignment approach for metabolite mixtures by assembling H-H, H-C, C-C, and Q-C fragmental information obtained by multidimensional NMR, followed by the application of graph and network theory. High-speed experiments and complete automatic signal assignments were achieved for 12 combined mixtures of (13)C-labeled standards. Application to a (13)C-labeled seaweed extract showed 66 H-C, 60 H-H, 326 C-C, and 28 Q-C correlations, which were successfully assembled to 18 metabolites by the automatic assignment. The validity of automatic assignment was supported by quantum chemical calculations. This new approach can predict entire metabolite structures from peak networks of biological extracts.
authors.affiliation: Graduate School of Medical Life Science, Yokohama City University , 1-7-29 Suehirocho, Tsurumi-ku, Yokohama 230-0045, Japan.|RIKEN Center for Sustainable Resource Science , 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 235-0045, Japan.
authors.forename: Kengo
authors.initials: K
authors.lastname: Ito
authors.affiliation: Bruker BioSpin K.K. , 3-9 Moriya-cho, Kanagawa-ku, Yokohama 221-0022, Japan.
authors.forename: Yu
authors.initials: Y
authors.lastname: Tsutsumi
authors.affiliation: Graduate School of Medical Life Science, Yokohama City University , 1-7-29 Suehirocho, Tsurumi-ku, Yokohama 230-0045, Japan.|RIKEN Center for Sustainable Resource Science , 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 235-0045, Japan.
authors.forename: Yasuhiro
authors.initials: Y
authors.lastname: Date
authors.affiliation: Graduate School of Medical Life Science, Yokohama City University , 1-7-29 Suehirocho, Tsurumi-ku, Yokohama 230-0045, Japan.|RIKEN Center for Sustainable Resource Science , 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 235-0045, Japan.|Graduate School of Bioagricultural Sciences and School of Agricultural Sciences, Nagoya University , 1 Furo-cho, Chikusa-ku, Nagoya 464-8601, Japan.
authors.forename: Jun
authors.initials: J
authors.lastname: Kikuchi
mesh_terms: D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008962:Models, Theoretical; D011789:Quantum Theory