Lecture Notes in Chemistry

Computer–Based Structure Elucidation from Spectral Data

The Art of Solving Problems

Authors: Elyashberg, Mikhail E., Williams, Antony J.

  • 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
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eBook 86,86 €
price for Spain (gross)
  • ISBN 978-3-662-46402-1
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover 135,19 €
price for Spain (gross)
  • ISBN 978-3-662-46401-4
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
  • The final prices may differ from the prices shown due to specifics of VAT rules
Softcover 106,90 €
price for Spain (gross)
  • ISBN 978-3-662-51054-4
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
  • The final prices may differ from the prices shown due to specifics of VAT rules
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.

About the authors

Prof. Dr. Mikhail Elyashberg
mikhail.elyashberg@gmail.com
Antony Williams
Kirill Blinov

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)


Table of contents (5 chapters)

  • Fundamentals of Structure Elucidator System

    Elyashberg, Mikhail E. (et al.)

    Pages 3-51

    Preview Buy Chapter 30,19 €
  • Strategies of Structure Elucidation

    Elyashberg, Mikhail E. (et al.)

    Pages 53-95

    Preview Buy Chapter 30,19 €
  • Simple Examples of Structure Elucidation

    Elyashberg, Mikhail E. (et al.)

    Pages 99-180

    Preview Buy Chapter 30,19 €
  • Structure Elucidation Using Strict Structure Generation

    Elyashberg, Mikhail E. (et al.)

    Pages 183-306

    Preview Buy Chapter 30,19 €
  • Problems Solved Using Fuzzy Structure Generation

    Elyashberg, Mikhail E. (et al.)

    Pages 307-444

    Preview Buy Chapter 30,19 €

Buy this book

eBook 86,86 €
price for Spain (gross)
  • ISBN 978-3-662-46402-1
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover 135,19 €
price for Spain (gross)
  • ISBN 978-3-662-46401-4
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
  • The final prices may differ from the prices shown due to specifics of VAT rules
Softcover 106,90 €
price for Spain (gross)
  • ISBN 978-3-662-51054-4
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
  • The final prices may differ from the prices shown due to specifics of VAT rules
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Bibliographic Information

Bibliographic Information
Book Title
Computer–Based Structure Elucidation from Spectral Data
Book Subtitle
The Art of Solving Problems
Authors
Series Title
Lecture Notes in Chemistry
Series Volume
89
Copyright
2015
Publisher
Springer-Verlag Berlin Heidelberg
Copyright Holder
Springer-Verlag Berlin Heidelberg
eBook ISBN
978-3-662-46402-1
DOI
10.1007/978-3-662-46402-1
Hardcover ISBN
978-3-662-46401-4
Softcover ISBN
978-3-662-51054-4
Series ISSN
0342-4901
Edition Number
1
Number of Pages
XVI, 447
Number of Illustrations and Tables
184 b/w illustrations, 352 illustrations in colour
Topics