Application of visual spectral matching techniques to automated carbon-13 nuclear magnetic resonance library searching

Abstract

Library searching procedures for 13C nuclear magnetic resonance spectra are described based on the Implementation of visual spectral matching techniques. A mapping algorithm Is used to match spectral lines despite differences In chemical shifts due to solvent effects and experimental artifacts. In addition, reverse search capabilities are developed to aid the Investigator In analyzing mixture spectra, as well as complex spectra not contained In the library. A discussion of the unique, Interpretive features of the search Is provided, and results are presented to Illustrate the performance of the search.

Simulation of carbon-13 nuclear magnetic resonance spectra of linear cyclic aromatic compounds

“…In effect, a library search was performed in which the simulated spectra were treated as "unknowns", and the experimentally observed spectra comprised the "library". Spectral comparisons were performed by use of the 13C NMR library search algorithm described by Carpenter and Small (40). In this test, the best possible results would be obtained if the nearest match to each simulated spectrum were the corresponding observed spectrum.…”