Overview
- Introduces problem solving in molecular structure elucidation using ACD/Structure Elucidator
- Provides a detailed explanation of the various practical approaches
- Special version of ACD/Structure Elucidator and 100 problems are available at www.acdlabs.com/TeachingSE
- Includes supplementary material: sn.pub/extras
Part of the book series: Lecture Notes in Chemistry (LNC, volume 89)
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Table of contents (5 chapters)
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Front Matter
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The Structure Elucidator Expert System
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Front Matter
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The Structure Elucidator Expert System
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Getting Started with Structure Elucidator
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Front Matter
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Getting Started with Structure Elucidator
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Solution of Real World Problems
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Front Matter
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Back Matter
Keywords
About this book
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.
Reviews
“The book is primarily an instruction manual for the ACD/Structure Elucidator software, clearly different from educational books for the basic understanding of spectra–structure relationships. For users of the Structure Elucidator software, e.g., Ph.D. students and practicing chemists who are familiar with the basic principles of molecular spectroscopy and with experience in structure elucidation, the book is strongly recommended. … This is the most comprehensive valuable resource for anyone using the ACD/Structure Elucidator.” (Reinhard Meusinger, Analytical and Bioanalytical Chemistry, Vol. 408, 2016)
Authors and Affiliations
About the authors
mikhail.elyashberg@gmail.com
Antony Williams
Kirill Blinov
Bibliographic Information
Book Title: Computer–Based Structure Elucidation from Spectral Data
Book Subtitle: The Art of Solving Problems
Authors: Mikhail E. Elyashberg, Antony J. Williams
Series Title: Lecture Notes in Chemistry
DOI: https://doi.org/10.1007/978-3-662-46402-1
Publisher: Springer Berlin, Heidelberg
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: Springer-Verlag Berlin Heidelberg 2015
Hardcover ISBN: 978-3-662-46401-4Published: 23 March 2015
Softcover ISBN: 978-3-662-51054-4Published: 13 October 2016
eBook ISBN: 978-3-662-46402-1Published: 27 February 2015
Series ISSN: 0342-4901
Series E-ISSN: 2192-6603
Edition Number: 1
Number of Pages: XVI, 447
Number of Illustrations: 184 b/w illustrations, 352 illustrations in colour
Topics: Spectroscopy/Spectrometry, Organic Chemistry, Physical Chemistry, Computer Applications in Chemistry