Design and Optimization in Organic Synthesis

By

  • R. Carlson, Department of Organic Chemistry, Umeå University, Umeå, Sweden

This is the first general textbook on experimental design and optimization in organic synthesis. The book presents a unified methodology for carrying out systematic studies when the objective is to develop efficient and optimum synthetic methods. Strategies are included both for exploring the experimental conditions and for systematic studies of entire reaction systems (substrates, reagent(s) and solvents). The methodology is based on multivariate statistical techniques.

The following topics are treated in depth: classical two-level designs for screening experiments, gradient methods (steepest ascent, simplex methods) as well as response surface techniques for optimization, principal components analysis and PLS modelling.

The book is intended as a hands-on text for chemists and engineers engaged in developing synthetic methods in industrial research, e.g. in fine chemicals and pharmaceuticals production, as well as for advanced undergraduate students, graduate students, and researchers in an academic environment.

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Book information

  • Published: November 1991
  • Imprint: ELSEVIER
  • ISBN: 978-0-444-89201-0

Reviews

...a book that is excellent from both the pedagogic and scientific standpoints. ...worthwhile reading for the organic chemist...
Angewandte Chemie


I commend Professor Carlson's book to the union of those who are excited by synthetic organic chemistry and by the design of experiments.
Journal of Chemometrics



Table of Contents

1. Introduction: Strategies on different levels in organic synthesis. 2. Experimental study of reaction conditions. Initial remarks. 3. Models as tools. 4. General outline for screening experiments. 5. Two-level factorial designs. 6. Two-level fractional factorial design. 7. Other designs for screening experiments. 8. Summary of screening experiments. 9. Introduction to optimization. 10. Steepest ascent. 11. Simplex methods. 12. Response surface methods. 13. Summary of strategies to explore the experimental space. 14. The reaction space. 15. Principal properties. 16. Strategies for the selection of test systems. 17. Quantitative relations between observed responses and experimental variations. 18. A method for determining a suitable order of introducing reagents in one-pot procedures. 19. Concluding remarks. Appendices. Index.