Fully Automated Structure ElucidationA Spectroscopist's Dream Comes True†
作者： Martin Will , Winfried Fachinger , Joachim R. Richert
DOI: 10.1021/CI950092P
关键词:
摘要: 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 module for multidimensional interpretation system SpecInfo. SpecSolv is self-learning, artificially intelligent based exclusively 13C-NMR chemical shift, intensity multiplicity information which readily available from 13C-NMR-DEPT spectra. Unlike other generators, does not require any additional input further techniques or even knowledge molecular formula unknown. Using dedicated data base subspectra-substructure correlations (SSC) novel assembly algorithm, capable elucidating structures most organic molecules (C, H, N, O, S, P, X) up weight about 1000 Da in only minutes computing time.
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