Computer–Based Structure Elucidation from Spectral Data: The Art of Solving Problems

✍ Scribed by Mikhail E. Elyashberg, Antony J. Williams (auth.)

• Publisher: Springer-Verlag Berlin Heidelberg
• Year: 2015
• Tongue: English
• Leaves: 458
• Series: Lecture Notes in Chemistry 89
• Edition: 1
• Category: Library

✦ Synopsis

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.

✦ Table of Contents

Front Matter....Pages i-xvi
Front Matter....Pages 1-1
Fundamentals of Structure Elucidator System....Pages 3-51
Strategies of Structure Elucidation....Pages 53-95
Front Matter....Pages 97-97
Simple Examples of Structure Elucidation....Pages 99-180
Front Matter....Pages 181-181
Structure Elucidation Using Strict Structure Generation....Pages 183-306
Problems Solved Using Fuzzy Structure Generation....Pages 307-444
Back Matter....Pages 445-447

✦ Subjects

Spectroscopy/Spectrometry; Organic Chemistry; Physical Chemistry; Computer Applications in Chemistry