Fuzzy Logic in Computer-Aided Structure Elucidation

Fuzzy Logic in Computer-Aided Structure Elucidation 

Institute of Organic Chemistry Bulgarian Academy of Sciences Sofia 1113, Bulgaria 

Computer-aided structure elucidation (CASE) has been developed over a period of 30 years. Several major projects that were initiated and carried out during this time consist, in the main, of interdisciplinary efforts toward the automatic solution of problems arising from the everyday practice of chemists. The DARC system of Dubois et the Heuristic DENDRAL project developed at Stanford University, and the CHEMICS system of Sasaki et as well as the developments of 

Munk and co-workers and Bremser, may be considered among the pioneers in this field. The DENDRAL system is still referred to as one of the most promising successes of artificial intelligence (AI). 

Despite the many extensive investigations carried out over the past three decades, the ultimate goal of this research has not yet been achieved. This goal can be formulated as the determination by computer of the structure of an unknown compound by feeding into the computer appropriate spectral information. The problems arising from the automated inference of the structure of an unknown molecular moiety from varied spectral information seemed to be extremely difficult. Hereafter we discuss these problems and offer a strategy of our own for their solution. 

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