Algorithm for qualitative analysis of carbon-13 nuclear magnetic resonance spectra.

概要

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An algorithm and a computer program applicable to automatic qualitative analysis were developed of the carbon-13 NMR spectral data base. This algorithm was based upon a kind of pattern recognition method, where the assembly of the chemical shifts was patterned by the number of peaks around each peak. The similarity between the unknown and the reference compounds in the data base was evaluated by the similarity of their patterns, by the average difference of the chemical shifts which have the same pattern, and by the ratio of the number of peaks of the unknown and the reference compounds. The method was applied to the identification of some unknown compounds and compared with the results certified by the gate decoupled analysis of the carbon-13 NMR spectra. The results were shown to be quite successful.
社団法人日本分析化学会の論文