Artificial Intelligence and the Chemical World: Expert System Applications in Chemical Analysis, Chemical Synthesis and Chemical Engineering

Abstract

Computer programs have been developed to aid almost all aspects of chemistry and chemical engineering. Earlier work focussed on problems of data acquisition, data reduction and number crunching problems. However, AI techniques are now being applied to non-numeric reasoning problems in chemistry, such as, the molecular structure elucidation and optimization of chemical synthesis routes. In chemical engineering knowledge based expert systems are now being developed to assist in solving problems such as: Fault diagnosis, process control and monitoring, planning and design.

In this paper about a dozen expert systems which are in service of chemical world have been discussed. Some of the classic systems such as DENDRAL and CRYSALIS have been extensively discussed with pertinent figures and transcripts. While some of the newly emerging systems have been briefly touched.

It has been concluded that AI techniques have proved eminently suitable for solving huge combinatorial problems of chemical analysis. Heuristic—search paradigm works very well to represent the myriad permutations and combinations of chemical synthesis. In chemical engineering research is on-going to apply knowledge engineering techniques to solve hitherto intractable problems of diagnostics and design.

Indexing terms:

• Artificial intelligence
• Expert systems in Chemistry
• Al in chemical synthesis and analysis