Mikhail E. Elyashberg & Antony J. Williams 
Computer–Based Structure Elucidation from Spectral Data [PDF ebook] 
The Art of Solving Problems

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Here, the authors introduce readers to solving molecular structure elucidation problems using the expert system ACD/Structure Elucidator. They explain in detail the concepts of the Computer-Assisted Structure Elucidation (CASE) approach and point out the crucial role of understanding the axiomatic nature of the data used to deduce the structure. Aspects covered include the main blocks of the expert system and essential features of the mathematical algorithms used. Graduate and Ph D students as well as practicing chemists are provided with a detailed explanation of the various practical approaches depending on available spectral data peculiarities and the complexity of the unknown structure. This is supported by a large number of real-world completed examples, most of which are related to the structure elucidation of natural product molecules containing unusual skeletons. Dedicated software and further supplementary material are available at www.acdlabs.com/Teaching SE.

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Table of Content

PART I: ACD/Structure Elucidator Expert System.- Fundamentals of the Structure Elucidator Expert Systems.- Strategies of Structure Elucidation.- PART II: Getting Started Structure Elucidator.- Simple Examples of Structure Elucidation.- PART III: Solution of Real World Problems.- Structure Elucidation Using Strict Structure Generation.- Structure Elucidation Using Fuzzy Structure Generation.

About the author

Prof. Dr. Mikhail Elyashberg
[email protected]
Antony Williams
Kirill Blinov

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Language English ● Format PDF ● Pages 447 ● ISBN 9783662464021 ● File size 25.5 MB ● Publisher Springer Berlin ● City Heidelberg ● Country DE ● Published 2015 ● Downloadable 24 months ● Currency EUR ● ID 5241211 ● Copy protection Social DRM

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