Combinatorial problems in computer-assisted structural interpretation of carbon-13 NMR spectra.
Combinatorial problems posed by a method for computer-assisted structural interpretation of 13C NMR spectra based upon fragments consisting of a carbon atom and its alpha neighbors are discussed. The basic problem of generating all structures consistent with a set of inferred fragments that contains mutually exclusive alternatives is divided into two parts: generation of combinations of fragments and exhaustive assembly of each combination into molecules. Algorithmic solutions to both of these problems are presented in detail.
D002247:Carbon Isotopes; D002625:Chemistry, Organic; D003201:Computers; D009682:Magnetic Resonance Spectroscopy; D055601:Organic Chemistry Phenomena
D002247:Carbon Isotopes