RIGOROUS DEDUCTION THEORY FOR ASSIGNMENT OF MULTIDIMENSIONAL NMR-SPECTRA USING THE INDEPENDENT SPIN COUPLING NETWORK APPROACH

The concept of an ISNet (independent spin network), used to process va rious molecular connectivities which can be observed from multidimensi onal NMR spectra, is proposed. The conventional one-dimensional spectr a-based computer-assisted structural elucidation (CASE) methods are ba sed upon the correlation of subspectra-substructure which is often amb iguous. However, modern multidimensional NMR experiments offer us abun dant molecular spin coupling connectivity information. This informatio n can be directly or indirectly mapped to real chemical structure or s ubstructure. This fact is known as ''the correlation of spectra patter ns and structures'', where pattern implies connectivity. ISNets are th e general graph theoretical representation for these patterns. By mean s of systematic graph theory and fuzzy mathematical analysis, a rigoro us deduction theory for general purpose structural elucidation from mu ltiple-dimensional NMR spectra is presented.