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.
