Art

J-GLOBAL ID：202002268508893194   Reference number：20A2355722

Solvent Selection Scheme Using Machine Learning Based on Physicochemical Description of Solvent Molecules: Application to Cyclic Organometallic Reaction

溶媒分子の物理化学的記述に基づく機械学習を用いた溶媒選択スキーム:環状有機金属反応への応用

Author (9)： Fujinami Mikito (Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University) ,  Maekawara Hiroki (Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University) ,  Isshiki Ryota (Department of Applied Chemistry, School of Advanced Science and Engineering, Waseda University) ,  Seino Junji (Waseda Research Institute for Science and Engineering (WISE), Waseda University) ,  Seino Junji (PRESTO, Japan Science and Technology Agency (JST)) ,  Yamaguchi Junichiro (Department of Applied Chemistry, School of Advanced Science and Engineering, Waseda University) ,  Nakai Hiromi (Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University) ,  Nakai Hiromi (Waseda Research Institute for Science and Engineering (WISE), Waseda University) ,  Nakai Hiromi (Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University)
Material： Bulletin of the Chemical Society of Japan (Web)
Volume： 93  Issue： 7  Page： 841-845(J-STAGE)  Publication year： 2020 
JST Material Number： U1703A  ISSN： 1348-0634  Document type： Article
Article type： 原著論文  Country of issue： Japan (JPN)  Language： ENGLISH (EN)

Thesaurus term： *Machine Learning ,  *multiple regression analysis ,  Cluster Analysis ,  controlled index term ,  organometallic reaction ,  solvent effect ,  software engineering ,  physical property data ,  measurement data ,  clustering ,  systematic classification ,  aprotic solvent ,  protic solvent ,  polar solvent ,  nonpolar solvent ,  nonpolar molecule ,  hydrous property ,  organic solvent ,  aliphatic nitrile ,  aliphatic chlorine compound ,  heat of evaporation ,  approximation method ,  partial least squares method ,  empirical formula ,  energy gap ,  ether ,  carboxylate (ester) ,  decarbonylation ,  HOMO-LUMO gap ,  modification ,  alkylbenzene ,  aromatic chlorine compound ,  oxygen heterocyclic compound ,  fatty acid ,  carboxamide ,  aliphatic carboxylic acid ,  aliphatic compound ,  sulfoxide ,  aliphatic ketone ,  aliphatic alcohol ,  trihalomethane ,  aliphatic nitro compound ,  alkane
Semi thesaurus term： descriptor

Author keywords (3)： Solvent selection ,  Reaction condition optimization ,  Data science

JST classification (5)： Molecular compounds  (CE02000C) ,  Other effects on organic reaction  (CF02120K) ,  Numerical computation  (JE02000J) ,  System optimization methods  (IA02050Z) ,  Analysis of chemical process  (XC01030R)

Substance index (22)： o-Xylene ,  1,2-Dichloroethane ,  o-Dichlorobenzene ,  1,3-Dichlorobenzene ,  1,4-Dioxane ,  2-Phenoxypyridine ,  Dimethylacetamide ,  Dimethylformamide ,  Dimethyl sulfoxide ,  m-Xylene ,  p-Xylene ,  Acetonitrile ,  Acetone ,  2-Propanol ,  Chloroform ,  Toluene ,  Nitromethane ,  2-Pyridinecarboxylic acid phenyl ester ,  Hexane ,  Heptane ,  Carbon Tetrachloride ,  Acetic acid ethyl

Reference (29)：

• 1) H. Strübing, S. Konstantinidis, P. G. Karamertzanis, E. N. Pistikopoulos, A. Galindo, C. S. Adjiman, “Computer-Aided Methodologies for the Design of Reaction Solvents. In Molecular Systems Engineering”, 1st edition, Wiley-VCH Verlag GmbH & Co. KGaA, Germany, <b>2011</b>, <i>6</i>, 267.
• 2) N. D. Austin, N. V. Sahinidis, D. W. Trahan, Chem. Eng. Res. Des. 2016, 116, 2.
• 3) M. Harini, J. Adhikari, K. Y. Rani, Ind. Eng. Chem. Res. 2013, 52, 6869.
• 4) K. W. Moore, A. Pechen, X.-J. Feng, J. Dominy, V. J. Beltrani, H. Rabitz, Phys. Chem. Chem. Phys. 2011, 13, 10048.
• 5) K. M. Tibbetts, X.-J. Feng, H. Rabitz, Phys. Chem. Chem. Phys. 2017, 19, 4266.

Terms in the title (8)： 溶媒 ,  分子 ,  記述 ,  機械学習 ,  スキーム ,  環状 ,  有機金属反応 ,  応用