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.

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

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

Inhalt
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.