Chapter 5. CASE Expert Systems Based on 1D NMR Spectra
Журнал:
Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation
Дата:
2012
Аннотация:
The fundamental operational modes of 1D CASE systems provide insight into the approaches used to overcome many of the difficulties encountered in the development of efficient expert systems, including modern 2D CASE systems. In this Chapter we will focus on 1D NMR based expert systems developed from the end of the 1990s to the present. We will discuss how researchers have directed their efforts to improve the methods for the extraction of structural information from spectra, identifying optimal strategies for computer-assisted structure elucidation and increasing the user-friendliness of the systems. The strategies include using knowledge bases, structural-group analysis and structure generation and verification. We will review the implementation of these strategies in a number of systems including X-PERT, SpecSolv and Structure Elucidator. We will also discuss the limitations of 1D CASE systems in terms of the size and complexity of the molecules that can be studied and conclude that complex chemical structures can only be elucidated when both 1D and 2D NMR spectral data are used.
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