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- W2359196312 abstract "This paper presents an approach which can elucidate automatically the structures of simple organic compounds from their C-13 NMR spectral data by using a computer. Based on a substructure/C-13 NMR chemical shift topological correlation model, the approach deduces the candidate substructures and the constraints for the substructure assembling from the molecular formula and C-13 NMR spectral data. Then, candidate structures are generated under these constraints by assembling the candidate substructures in a partial superposition manner. Candidate substructures or structures are evaluated once they are generated in order to eliminate those conflicting with the original data as early as possible. The evaluation of a (sub)structure is mainly carried out by simulating its C-13 NMR (sub) spectrum, which is again based on the model, and comparing the simulated spectrum with the original data." @default.
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- W2359196312 date "1992-01-01" @default.
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- W2359196312 title "APPLICATION OF A C-13 NMR TOPOLOGICAL MODEL TO THE STRUCTURE ELUCIDATION OF ORGANIC COMPOUNDS" @default.
- W2359196312 hasPublicationYear "1992" @default.
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