Computer–Based Structure Elucidation from Spectral Data

The Art of Solving Problems

AvMikhail E. Elyashberg,Antony J. Williams

Häftad, Engelska, 2016

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Beskrivning

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.

Produktinformation

Utgivningsdatum:2016-10-13
Mått:155 x 235 x 25 mm
Vikt:698 g
Format:Häftad
Språk:Engelska
Serie:Lecture Notes in Chemistry
Antal sidor:447
Förlag:Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
ISBN:9783662510544

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Mer om författaren

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

Recensioner i media

"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)

Innehållsförteckning

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.