TY - GEN digital ID - 131708567 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 9783662464038 9783662464014 9783662510544 PB - Berlin, Heidelberg Springer DB - UniCat KW - Optics. Quantum optics KW - Physicochemistry KW - Theoretical spectroscopy. Spectroscopic techniques KW - Qualitative chemical analysis KW - Quantitative chemical analysis KW - Organic chemistry KW - Chemistry KW - Computer. Automation KW - organische chemie KW - analytische chemie KW - chemie KW - informatica KW - spectroscopie KW - fysicochemie KW - spectrometrie UR - https://www.unicat.be/uniCat?func=search&query=sysid:131708567 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 -