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Computer-based structure elucidation from spectral data [electronic resource] : the art of solving problems / Mikhail E. Elyashberg, Antony J. Williams.

9783662464021 electronic book
3662464020 electronic book
9783662464014

Heidelberg : Springer, 2015.

English

1 online resource (xvi, 447 pages) : illustrations (some color).

10.1007/978-3-662-46402-1 doi

QD480 .E49 2015eb

541/.22

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.

Includes bibliographical references.

Access limited to authorized users.

Online resource; title from PDF title page (SpringerLink, viewed March 5, 2015).

Lecture notes in chemistry ; 89.

Print version: 9783662464014

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