Expert System For Elucidation Research Articles

Expert system for elucidation of structures of organic compounds——Structural generator of ESESOC-II

An expert system for the elucidation of the structures of organic compounds--ESESOC-IIhas been designed. It is composed of three parts: spectroscopic data analysis, structure generator, and evaluation of the candidate structures. The heart of ESESOC is the structure generator, as an integral part, which accepts the specific types of information, e.g. molecular formulae, substructure constraints, and produces an exhaustive and irredundant list of candidate structures. The scheme for the structural generation is given, in which the depth-first search strategy is used to fill the bonding adjacency matrix (BAM) and a new method is introduced to remove the duplicates.

ChemInform Abstract: ESSESA: An Expert System for Elucidation of Structures from Spectra. Part 1. Knowledge Base of IR Spectra and Analysis and Interpretation Programs.

ChemInform Abstract: ESSESA: An Expert System for Elucidation of Structures from Spectra. Part 1. Knowledge Base of IR Spectra and Analysis and Interpretation Programs.