Selection of experimental designs for analytical chemistry with the aid of an expert system



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An expert system for selecting statistical experimental designs in analytical chemistry has been designed and implemented. The resulting expert system computer program (DXPERT) uses information about the characteristics and constraints of the analytical chemical system as well as information about the user's interests and resources to assess the suitability of each of thirteen candidate experimental designs. A dedicated "inference engine" was constructed to utilize a knowledge base containing the experience of an expert in the field of statistical experimental design, the knowledge of this writer, and information from the literature. The selection of experimental designs is determined by the answers given by the analytical chemist to the questions posed by the expert system in an interactive consultation session. The questions are presented in an order determined by a criterion of maximum potential information gain. Fuzzy set logic and arithmetic are applied to the knowledge representation and to the calculation of the experimental designs' desirabilities. The program operates on an IBM-PCâ„¢ or compatible personal computer and is written in Pascal language. It has user-friendly features like "why" explanations, a help facility, reviewing and revising options, and menus. A number of test runs with representative problems were carried out to validate the system and to evaluate its performance. It was found that the system assigned appropriate desirabilities to experimental designs in these test cases, as determined by comparison with the solutions recommended by human experts.



Chemistry, Analytic--Data processing, Experimental design--Data processing