Development of an Intelligent System for Organic Compound Analysis

Curtis Huttenhower

The Organic Compound Analysis system, or OrCA, has been developed to integrate artificial intelligence techniques in an effort to elucidate chemical relationships. The first of its two major design goals is to study the interaction and supplementation of disparate techniques in artificial intelligence; the second is to examine the ability of a computer to learn and manipulate the complex relationships between various properties of a chemical compound. From a chemistry standpoint, this means that OrCA will operate similarly to an organic chemist. Given simple data regarding a chemical such as is available in a laboratory setting, it will be able to determine more complex and intangible properties of the chemical. From an artificial intelligence standpoint, it is of interest to study what relationships the system is able to determine, how these relationships develop, and in particular how they are supplemented by the coupling of different aspects of artificial intelligence. To these ends, OrCA was specified, designed, implemented, and tested. Although work on the system is still ongoing, tests to date have shown promising results and helped to elucidate the surprising abilities of even an incomplete version of the system.

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