Rules in Multiple Spectral Knowledge Bases

To formalize a rigorous structure elucidation procedure, the data structures for multiple spectra should be well defined. The data structure represents the relationship between structure and spectrum (or spectra). Based upon the data structure, we can build CASE applications. The data characteristics of spectra routinely used for structure elucidation are summarized in Table V. 

The chemical shift range is -1 15 ppm, and the chemical shift range is -40 230 ppm. The one-dimensional H NMR spectrum has a greater overlap than the NMR spectrum because the H NMR spectrum has a much narrower chemical shift range. A one-dimensional 

TABLE V The Structure-Spectra Relationships in Different Spectra 

Spectroscopy Atom(s) Peak(s) Spectral unit Spectral peak description 

ID NMR 1 1 ppm (or Hz) Position, volume, integral area, splitting, phase 

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