Computer–Based Structure Elucidation from Spectral Data
The Art of Solving Problems
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Beschreibung
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.
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
Autor*in
Mikhail E. Elyashberg
Themen in »Computer–Based Structure Elucidation from Spectral Data«
ACD/Structure Elucidator Computer Assisted Structure Elucidation (CASE) Expert System for Structure Elucidation IR Spectra Interpretation Mass Spectra Interpretation NMR Spectra Interpretation
Stimmen zu »Computer–Based Structure Elucidation from Spectral Data«
“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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