19th International CODATA Conference
Category: Poster, Knowledge Discovery
Expert system for elucidation of structures of organic compounds – Structural diagram generation
Lu Xu (luxu@ns.ciac.jl.cn) and Cao-Cao Luo
Changchun Institute of Applied Chemistry,
An expert system for the elucidation of the structures of organic compounds,
ESESOC (expert system for the elucidation of the structures of organic compounds),
bas been designed. It is composed of four parts: spectroscopic data analysis,
structure generator, elucidation of the candidate structures, and the output
of the structures, i.e. structure diagram generation.
The structures constructed by structure generator contain only the connections among the atoms in a molecule. Therefore, it is a hard work for the structural division. In this contribution, the structure diagram is obtained from a dimensional connection table generated by structure generator using heuristic approach with satisfactory results.