Improvement in the structure generation of the automated structure elucidation system for organic compounds, CHEMICS

Abstract

CHEMICS (Combined Handling of Elucidation Methods for Interpretable Chemical Structures) was improved so as to generate more plausible candidate structures during the initial stage of the generation of candidates by modifying the structure-generation procedure. Candidate structures comprise some substructures (called components) established in CHEMICS. In order to realize the efficience, functions for obtaining the plausibilities of each component during structure generation are derived from a large amount of observed ¹H- and ¹³C-NMR data. A new correlation table containing the functions was introduced into CHEMICS. As a result, it became possible to generate probable candidate structures during the initial stage. Several examples are provided.