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.