Computer–Based Structure Elucidation from Spectral Data

The Art of Solving Problems

Nonfiction, Science & Nature, Science, Physics, Spectrum Analysis, Chemistry, Organic
Cover of the book Computer–Based Structure Elucidation from Spectral Data by Mikhail E. Elyashberg, Antony J. Williams, Springer Berlin Heidelberg
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Author: Mikhail E. Elyashberg, Antony J. Williams ISBN: 9783662464021
Publisher: Springer Berlin Heidelberg Publication: February 27, 2015
Imprint: Springer Language: English
Author: Mikhail E. Elyashberg, Antony J. Williams
ISBN: 9783662464021
Publisher: Springer Berlin Heidelberg
Publication: February 27, 2015
Imprint: Springer
Language: English

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 PhD 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/TeachingSE.

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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 PhD 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/TeachingSE.

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