Fully Automated Structure ElucidationA Spectroscopist's Dream Comes True

Abstract

To meet the ever increasing demands on quality and efficiency of spectroscopic services an entirely new approach to fully automated structure elucidation has been developed.1 SpecSolv, as this program was titled, represents a new module for the multidimensional spectroscopic interpretation system SpecInfo. SpecSolv is a self-learning, artificially intelligent system based exclusively on 13C-NMR chemical shift, intensity and multiplicity information which is readily available from 13C-NMR-DEPT spectra. Unlike other structure generators, SpecSolv does not require any additional input from further spectroscopic techniques or even the knowledge of the molecular formula of the unknown. Using a dedicated data base of subspectra-substructure correlations (SSC) and a novel assembly algorithm, SpecSolv is capable of elucidating structures from most organic molecules (C, H, N, O, S, P, X) up to a molecular weight of about 1000 Da in only minutes of computing time.