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Data Analysis for Chemists

Data Analysis for Chemists


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About the Book

Most chemists who wish to interpret and analyse data want to know how to use analytical techniques but are not concerned with the details of statistical theory. This practical guide provides just the information they need, and gives them the necessary tools to use analytical methods effectively, interpret results, and avoid pitfalls. The most common mathematical and statistical methods used to analyse chemical data are described and explained through the use of a wide range of examples. These are drawn particularly from pharmaceutical and agrochemical design, with emphasis placed on the generation of quantitative structure-activity relationships. By including multivariate methodology, the book shows chemists how to use and interpret important analytical techniques which are usually reserved for statisticians. This is a "how to" book written for chemists and other scientists who do not need to know the details of statistical theory but who want to use analytical methods, interpret results, and avoid pitfalls.

Table of Contents:
1. Chemical properties and chemical structure; 2. Experimental design - compound and parameter selection; 3. Data pre-treatment; 4. Data display; 5. Unsupervised learning; 6. Regression analysis; 7. Supervised learning; 8. Treatment of multiple dependent variables; 9. Artificial intelligence; Appendix 1: Software; Appendix 2: List of abbreviations

Review :
"This book provides a thorough introduction to multivariate statistics, applied primarily to drug design. As stated in the book's preface, the book is not a statistical textbook, but rather is meant as a statistical companion to the novice or casual user. In that role, this book succeeds. . . .A person specifically seeking introductory information on drug design and/or QSAR could not find a clearer presentation than this." --Journal of the American Chemical Society


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Product Details
  • ISBN-13: 9780198557289
  • Publisher: Oxford University Press
  • Publisher Imprint: Oxford University Press
  • Language: English
  • ISBN-10: 0198557280
  • Publisher Date: 01 Nov 1995
  • Binding: Hardback


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