Designs for explorative experiments in organic synthetic chemistry

被引：13

作者：

Carlson, R ^{[1
]}

机构：

[1] Univ Tromso, Fac Sci, Dept Chem, NO-9037 Tromso, Norway

来源：

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS | 2004年 / 73卷 / 01期

关键词：

explorative; organic; synthetic;

D O I：

10.1016/j.chemolab.2004.04.005

中图分类号：

TP [自动化技术、计算机技术];

学科分类号：

0812 ;

摘要：

The paper highlights different situations encountered when a chemical reaction is to be elaborated into a synthetic method. This includes designs for analysing discrete variations of the reaction space {substrates, reagents, catalysts, solvents...} as well as methods for exploring the variation of the experimental conditions. It is shown how the principal properties of the reaction space can furnish efficient designs for exploring discrete variations. A general strategy based on singular value decomposition of possible combinatory candidate experiment matrices is presented. Methods based on response surface modelling are discussed and a method for determining reaction kinetics by sequential response surface modelling is presented. The chemometrics tools discussed are illustrated by examples from experimental studies in the author's laboratory: The Willgerodt-Kindler reaction, the Leuckart-Wallach reaction, and the Fischer indole synthesis. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：151 / 166

页数：16

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