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Group Contribution Method의 작용기 분석을 위한 전문가 시스템 개발
Development of an Expert Systme for Functional Group Analysis in Group Contribution Method
HWAHAK KONGHAK, December 1993, 31(6), 647-657(11), NONE
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Abstract
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)
Ambrose D, NPL Rep. Chem., corrected, 92 (1978)
Ambrose D, NPL Rep. Chem., 98 (1979)
Joback KG, Reid RC, Chem. Eng. Commun., 57, 233 (1987)
Fedors RF, Chem. Eng. Commun., 16, 149 (1982)
Thinh TP, Duran JL, Ramalho RS, Ind. Eng. Chem. Process Des. Dev., 10, 576 (1971)
Thinh TP, Trong TK, Can. J. Chem. Eng., 54, 344 (1976)
Kojima K, Tochigi K, "Prediction of Vapor-Liquid Equilibria by the ASOG Method," Kodansha, Tokyo (1979)
Fredenslund A, Gmehling J, Rasmussen P, "Vapor-Liquid Equilibria Using Unifac," Elsevier, Amsterdam (1977)
Reid RC, Prausnitz JM, Poling BE, "The Properties of Gases & Liquids," 4th ed., McGraw-Hill, New York (1988)
Firebaugh MW, "Artificial Interlligence," Boyd & Fraser, Boston (1988)
정준영, 석사논문, 포항공과대학, 포항 (1993)
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)
Ambrose D, NPL Rep. Chem., corrected, 92 (1978)
Ambrose D, NPL Rep. Chem., 98 (1979)
Joback KG, Reid RC, Chem. Eng. Commun., 57, 233 (1987)
Fedors RF, Chem. Eng. Commun., 16, 149 (1982)
Thinh TP, Duran JL, Ramalho RS, Ind. Eng. Chem. Process Des. Dev., 10, 576 (1971)
Thinh TP, Trong TK, Can. J. Chem. Eng., 54, 344 (1976)
Kojima K, Tochigi K, "Prediction of Vapor-Liquid Equilibria by the ASOG Method," Kodansha, Tokyo (1979)
Fredenslund A, Gmehling J, Rasmussen P, "Vapor-Liquid Equilibria Using Unifac," Elsevier, Amsterdam (1977)
Reid RC, Prausnitz JM, Poling BE, "The Properties of Gases & Liquids," 4th ed., McGraw-Hill, New York (1988)
Firebaugh MW, "Artificial Interlligence," Boyd & Fraser, Boston (1988)
정준영, 석사논문, 포항공과대학, 포항 (1993)
