주어진 분자식으로부터 작용기의 조합을 얻어내는 컴퓨터 프로그램을 개발하였다. 이 프로그램은 rule-based전문가 시스템의 형태를 가지고 있으며, common LISP를 사용하였다. 추론기관은 전방향 추론을 채택하여 직접 개발하였고, 지식베이스는 meta rule 80개, select rule 34개 및 combine rule 7개로 구성되었다. Joback Group Contribution Method에 따라서 작용기를 설정하였으며, 8개 이하의 그룹으로 구성된 화합물들에 대하여 오류값이 작용기의 조합을 구할 수 있었다.
A computer program which gave a functional group set from a given chemical formular was developed. this program has the form of a fule-based expert system, using the common LISP. The inference engine was developed using the forward chaining technique, and the knowledge base was composed of 80meta rules, 34 select rules and 7 combine rules. The functional groups were chosen following the Joback group contribution method, and the functional group sets were successfully obtained for the substances of less than 8 groups.
[References]
이건홍, 임재곤, 산업과학기술연구소 보고서, 9173 F-22, 포항, 1989
Langmuir I, "Third Colloid Symposium Monograph," Chemical Catalog Co., 1925
Bondi A, "Physical Properties of Molecular Crystals, Liquids, and Glasses," John Wiley & Sons, New York, 1968
VanKrevelen DW, "Properties of Polymers," 2nd ed., Elsevier, Amsterdam, 1976