Answers are grounded in this paper and cite their sources.
A computer-based system for elucidation of molecular structure is described for the branched alkanes, based upon (13)C nuclear magnetic resonance data. All possible structures of a given carbon content are exhaustively generated in a DENDRAL-like manner, and scored according to the fit of their predicted spectral characteristics to those of the "unknown" alkane. The technique may be generalized to any class of organic compounds for which (13)C chemical-shift additivity parameters are reliable, and shows promise for stereochemical elucidation.
No takes yet. Share an insight, caveat, or question.
Burlingame et al. (1973) studied this question.
Synapse has enriched 10 related papers. Consider them for comparative context: