FULLY AUTOMATED STRUCTURE ELUCIDATION - A SPECTROSCOPISTS DREAM COMESTRUE

To meet the ever increasing demands on quality and efficiency of spect roscopic services an entirely new approach to fully automated structur e elucidation has been developed.(1) SpecSolv, as this program was tit led, represents a new module for the multidimensional spectroscopic in terpretation system SpecInfo. SpecSolv is a self-learning, artificiall y intelligent system based exclusively on C-13-NMR chemical shift, int ensity and multiplicity information which is readily available from C- 13-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) an d a novel assembly algorithm, SpecSolv is capable of elucidating struc tures from most organic molecules (C, H, N, O, S, P, X) up to a molecu lar weight of about 1000 Da in only minutes of computing time.