Computer–Based Structure Elucidation from Spectral Data [electronic resource] : The Art of Solving Problems / by Mikhail E. Elyashberg, Antony J. Williams
- Elyashberg, Mikhail
- Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2015.
- Physical Description:
- XVI, 447 pages 536 illustrations, 352 illustrations in color : online resource
- Additional Creators:
- Williams, Antony J. and SpringerLink (Online service)
- Lecture Notes in Chemistry, 0342-4901 ; 89
- 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.
- 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.
- Digital File Characteristics:
- text file PDF
- AVAILABLE ONLINE TO AUTHORIZED PSU USERS.
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