Rigorous Deduction Theory for Assignment of Multidimensional NMR Spectra Using the Independent Spin Coupling Network Approach

Jun Xu, Philip N. Borer

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

The concept of an ISNet (independent spin network), used to process various molecular connectivities which can be observed from multidimensional NMR spectra, is proposed. The conventional one-dimensional spectrabased computer-assisted structural elucidation (CASE) methods are based upon the correlation of subspectra substructure which is often ambiguous. However, modern multidimensional NMR experiments offer us abundant molecular spin coupling connectivity information. This information can be directly or indirectly mapped to real chemical structure or substructure. This fact is known as “the correlation of spectra patterns and structures”, where pattern implies connectivity. ISNets are the general graph theoretical representation for these patterns. By means of systematic graph theory and fuzzy mathematical analysis, a rigorous deduction theory for general purpose structural elucidation from multiple-dimensional NMR spectra is presented.

Original languageEnglish (US)
Pages (from-to)349-356
Number of pages8
JournalJournal of Chemical Information and Computer Sciences
Volume34
Issue number2
DOIs
StatePublished - Mar 1 1994

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Computer Science Applications
  • Computational Theory and Mathematics

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