Design and Optimization in Organic Synthesis book cover

Design and Optimization in Organic Synthesis

Second Revised and Enlarged Edition

Revised, and updated Design and Optimization in Organic Synthesis presents strategies to explore experimental conditions and methodologies for systematic studies of entire reaction systems (substrates, reagent(s), catalyst(s), and solvents). Chemical phenomena are not usually the result of a single factor and this book describes how statistically designed methods can be used to analyse and evaluate synthetic procedures. The methodology is based on multivariate statistical techniques. The accompanying CD contains data tables and programmes. This book is essential reading for anyone working in process design and development in fine chemicals or the pharmaceutical industry, and is suitable for those with no experience in the field.

Engineers working in process design and development. Chemical Engineers working in fine chemicals and the pharmaceutical industry. Organic Chemists and Chemometricians


Published: April 2005

Imprint: Elsevier

ISBN: 978-0-444-51527-8


  • "This is a welcome re-issue for a modern classic of the organic chemistry literature. The author presents a revised and enlarged edition, incorporating some fresh material, updated references, and novel strategies. I would urge all organic chemists to read this book and become acquainted with these valuable tools. Provides methods by which good chemists will be able to do even better chemistry."


  • Chapter 1: Introduction: Strategies on different levels in organic synthesis.
    Chapter 2: Experimental study of reaction conditions. Initial remarks.
    Chapter 3: Models as tools.
    Chapter 4: General outline of screening experiments.
    Chapter 5: Two-level factorial designs.
    Chapter 6: Two-level fractional factorial designs.
    Chapter 7: Other designs for screening experiments.
    Chapter 8: Summary of screening experiments.
    Chapter 9: Optimisation.
    Chapter 10: Steepest ascent.
    Chapter 11: Simplex methods.
    Chapter 12: Response surface methods.
    Chapter 13:Reaction kinetics by sequential responsesurface modelling.
    Chapter 14: Summary of strategies for exploring theexperimental space.
    Chapter 15: The reaction space.
    Chapter 16: Principal properties.
    Chapter 17: Strategies for the selection of test systems.
    Chapter 18: Quantitative relations: Observed responses and experimental variations.
    Chapter 19: Exploring discrete variations: Near-orthogonal experiments by singular value.
    Chapter 20: Optimisation when there are several response variables.
    Chapter 21: A method for determining suitable order of introducing reagents in "one-pot" procedures.
    Chapter 22: Books, journals, and computer programs.
    Chapter 23: Concluding remarks.
    Appendix A: Matrix calculus.
    Appendix B: Statistical tables.


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