TY - BOOK ID - 4868325 TI - Computer–Based Structure Elucidation from Spectral Data : The Art of Solving Problems AU - Elyashberg, Mikhail E. AU - Williams, Antony J. PY - 2015 SN - 9783662464021 3662464012 9783662464014 3662464020 PB - Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, DB - UniCat KW - Chemistry. KW - Spectroscopy/Spectrometry. KW - Organic Chemistry. KW - Physical Chemistry. KW - Computer Applications in Chemistry. KW - Spectroscopy. KW - Chemistry, Organic. KW - Chemistry, Physical organic. KW - Chimie KW - Chimie organique KW - Cheminformatics. KW - Molecular structure -- Computer simulation. KW - Spectrum analysis -- Data processing. KW - Structural bioinformatics. KW - Chemistry KW - Physical Sciences & Mathematics KW - Analytical Chemistry KW - Molecular structure KW - Spectrum analysis KW - Computer simulation. KW - Data processing. KW - Chemical informatics KW - Chemiinformatics KW - Chemoinformatics KW - Chemistry informatics KW - Structure bioinformatics KW - Analysis, Spectrum KW - Spectra KW - Spectrochemical analysis KW - Spectrochemistry KW - Spectroscopy KW - Structure, Molecular KW - Chemoinformatics. KW - Organic chemistry. KW - Physical chemistry. KW - Information science KW - Bioinformatics KW - Chemistry, Analytic KW - Interferometry KW - Optics KW - Radiation KW - Wave-motion, Theory of KW - Absorption spectra KW - Light KW - Spectroscope KW - Chemical structure KW - Structural bioinformatics KW - Data processing KW - Qualitative KW - Physical sciences KW - Chemistry, Physical organic KW - Chemistry, Organic KW - Chemistry, Physical and theoretical KW - Organic chemistry KW - Computational chemistry KW - Spectrometry KW - Chemistry, Theoretical KW - Physical chemistry KW - Theoretical chemistry KW - Analytical chemistry UR - https://www.unicat.be/uniCat?func=search&query=sysid:4868325 AB - 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. ER -