Computer-based structure elucidation from spectral data [electronic resource] : the art of solving problems / Mikhail E. Elyashberg, Antony J. Williams.
Elyashberg, Mikhail, author.; Williams, Antony J., author.
2015
QD480 .E49 2015eb
Available Online

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Title Computer-based structure elucidation from spectral data [electronic resource] : the art of solving problems / Mikhail E. Elyashberg, Antony J. Williams.
Author Elyashberg, Mikhail, author.
ISBN 9783662464021 electronic book
3662464020 electronic book
9783662464014
DOI https://doi.org/10.1007/978-3-662-46402-1
Published Heidelberg : Springer, 2015.
Language English
Description 1 online resource (xvi, 447 pages) : illustrations (some color).
Item Number 10.1007/978-3-662-46402-1 doi
Call Number QD480 .E49 2015eb
Dewey Decimal Classification 541/.22
Summary 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.
Bibliography, etc. Note Includes bibliographical references.
Access Note Access limited to authorized users.
Source of Description Online resource; title from PDF title page (SpringerLink, viewed March 5, 2015).
Added Author Williams, Antony J., author.
Series Lecture notes in chemistry ; 89.
Available in Other Form Print version: 9783662464014
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Record Appears in Online Resources > Ebooks
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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.

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