Computer-Based Structure Elucidation from Spectral Data
The Art of Solving Problems
(Sprache: Englisch)
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...
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Klappentext zu „Computer-Based Structure Elucidation from Spectral Data “
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.
Inhaltsverzeichnis zu „Computer-Based Structure Elucidation from Spectral Data “
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.
Autoren-Porträt von Mikhail E. Elyashberg, Antony J. Williams
Prof. Dr. Mikhail Elyashbergmikhail.elyashberg@gmail.com
Antony Williams
Kirill Blinov
Bibliographische Angaben
- Autoren: Mikhail E. Elyashberg , Antony J. Williams
- 2015, 2015, XVI, 447 Seiten, 352 farbige Abbildungen, Masse: 16 x 24,1 cm, Gebunden, Englisch
- Verlag: Springer, Berlin
- ISBN-10: 3662464012
- ISBN-13: 9783662464014
- Erscheinungsdatum: 23.03.2015
Sprache:
Englisch
Pressezitat
"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)
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