INFERCNMR: A 13C NMR Interpretive Library Search System

INFERCNMR is an automated (13)C NMR spectrum interpretation aid for use either as a stand-alone program or as a component of a comprehensive, computer-based system for the characterization of chemical structure. The program is an interpretive library search which requires a database of assigned (13)C NMR spectra. An interpretive library search does not require overall structural similarity between an unknown and a library entry in order to retrieve a substructure common to both. Input consists of the chemical shift and one-bond proton-carbon multiplicity of each signal in the spectrum, and the molecular formula of the unknown. Program output is one or more substructures predicted to be present in the unknown, each of which is assigned an estimated prediction accuracy.