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Spin Coupling-Constants Ab-Initio Chemisty Identification Spectra Metabolomics Constituents HMBC Chemical-Shifts C-13 Derivatives N-15 Acid Solid-State NMR Density P-31 GIAO 2D NMR Crystail-Structure Assignment Spectroscopy Density-Functional Theory Magnetic-Resonance DFT Calculations NMR NMR Chemical-Shifts H-1 Metabonomics Constants Structure Elucidation