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化学实验设计:教程

Experimental design in chemistry: A tutorial.

作者信息

Leardi Riccardo

机构信息

Department of Pharmaceutical and Food Chemistry and Technology, Via Brigata Salerno (ponte), University of Genoa, I-16147 Genoa, Italy.

出版信息

Anal Chim Acta. 2009 Oct 12;652(1-2):161-72. doi: 10.1016/j.aca.2009.06.015. Epub 2009 Jun 10.

Abstract

In this tutorial the main concepts and applications of experimental design in chemistry will be explained. Unfortunately, nowadays experimental design is not as known and applied as it should be, and many papers can be found in which the "optimization" of a procedure is performed one variable at a time. Goal of this paper is to show the real advantages in terms of reduced experimental effort and of increased quality of information that can be obtained if this approach is followed. To do that, three real examples will be shown. Rather than on the mathematical aspects, this paper will focus on the mental attitude required by experimental design. The readers being interested to deepen their knowledge of the mathematical and algorithmical part can find very good books and tutorials in the references [G.E.P. Box, W.G. Hunter, J.S. Hunter, Statistics for Experimenters: An Introduction to Design, Data Analysis, and Model Building, John Wiley & Sons, New York, 1978; R. Brereton, Chemometrics: Data Analysis for the Laboratory and Chemical Plant, John Wiley & Sons, New York, 1978; R. Carlson, J.E. Carlson, Design and Optimization in Organic Synthesis: Second Revised and Enlarged Edition, in: Data Handling in Science and Technology, vol. 24, Elsevier, Amsterdam, 2005; J.A. Cornell, Experiments with Mixtures: Designs, Models and the Analysis of Mixture Data, in: Series in Probability and Statistics, John Wiley & Sons, New York, 1991; R.E. Bruns, I.S. Scarminio, B. de Barros Neto, Statistical Design-Chemometrics, in: Data Handling in Science and Technology, vol. 25, Elsevier, Amsterdam, 2006; D.C. Montgomery, Design and Analysis of Experiments, 7th edition, John Wiley & Sons, Inc., 2009; T. Lundstedt, E. Seifert, L. Abramo, B. Thelin, A. Nyström, J. Pettersen, R. Bergman, Chemolab 42 (1998) 3; Y. Vander Heyden, LC-GC Europe 19 (9) (2006) 469].

摘要

在本教程中,将解释化学实验设计的主要概念和应用。遗憾的是,如今实验设计并未得到应有的广泛认知和应用,许多论文中仍采用一次改变一个变量的方式来进行实验步骤的“优化”。本文的目的是展示遵循这种方法在减少实验工作量和提高信息质量方面的实际优势。为此,将展示三个实际例子。本文将重点关注实验设计所需的思维方式,而非数学方面。有兴趣深入了解数学和算法部分的读者可在参考文献中找到非常不错的书籍和教程[G.E.P. 博克斯、W.G. 亨特、J.S. 亨特,《实验者统计学:设计、数据分析与模型构建导论》,约翰·威利父子出版公司,纽约,1978年;R. 布雷雷顿,《化学计量学:实验室与化工厂的数据分析》,约翰·威利父子出版公司,纽约,1978年;R. 卡尔森、J.E. 卡尔森,《有机合成中的设计与优化:第二版修订和扩充版》,载于《科学与技术中的数据处理》,第24卷,爱思唯尔出版社,阿姆斯特丹,2005年;J.A. 康奈尔,《混合物实验:设计、模型与混合物数据分析》,载于《概率与统计系列》,约翰·威利父子出版公司,纽约,1991年;R.E. 布伦斯、I.S. 斯卡米尼奥、B. 德巴罗斯·内托,《统计设计 - 化学计量学》,载于《科学与技术中的数据处理》,第25卷,爱思唯尔出版社,阿姆斯特丹,2006年;D.C. 蒙哥马利,《实验设计与分析》,第7版,约翰·威利父子出版公司,2009年;T. 伦德施泰特、E. 塞弗特、L. 阿布拉莫、B. 特林、A. 尼斯特伦、J. 彼得森、R. 伯格曼,《化学实验室》42 (1998) 3;Y. 范德海登,《液相色谱 - 气相色谱欧洲》19 (9) (2006) 469]。

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