Computer-assisted structure elucidation

Abstract

Program CASE, an evolving computer model of the structure elucidation process, treats three major tasks: reduction of the chemical and spectral properties of a compound of unknown structure to their structural implications, generation of all complete molecular structures compatible with the structural features identified, and ranking these structures on the basis of the degree of fit between predicted and observed spectral properties. The current program status is described and program application is illustrated. © 1982 Springer-Verlag.