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论文类型：期刊论文

发表时间：2018-07-12

发表刊物：COMPUTERS & CHEMICAL ENGINEERING

收录刊物：SCIE

卷号：115

页面范围：295-308

ISSN号：0098-1354

关键字：Computer-aided molecular design; Fragrance; Machine learning; Group contribution method; Product property

摘要：Although the business of flavors and fragrances has become a multibillion dollar market, the design/screening of fragrances still relies on the experience of specialists as well as available odor databases. Potentially better products, however, could be missed when employing this approach. Therefore, a computer-aided molecular design/screening method is developed in this work for the design and screening of fragrance molecules as an important first step. In this method, the odor of the molecules are predicted using a data driven machine learning approach, while a group contribution based method is employed for prediction of important physical properties, such as, vapor pressure, solubility parameter and viscosity. A MILP/MINLP model is established for the design and screening of fragrance molecules. Decomposition-based solution approach is used to obtain the optimal result. Finally, case studies are presented to highlight the application of the proposed fragrance design/screening method. (c) 2018 Elsevier Ltd. All rights reserved.