Automatic assignment of 13C NMR spectra based on the chemical shift/charge density relationship

✍ Scribed by Ivan P. Bangov

• Publisher: John Wiley and Sons
• Year: 1981
• Tongue: English
• Weight: 725 KB
• Volume: 16
• Category: Article
• ISSN: 0749-1581
• DOI: 10.1002/mrc.1270160409

✦ Synopsis

Abstract

An approach for the automatic assignment of ^13^C spectra, based on the chemical shift/charge density relationship, is suggested. All permutations of spectral signals are computer‐generated, and for every permutation a least squares adjustment is carried out. The permutation presenting the highest correlation coefficient, or the lowest Hamilton's agreement factor, is considered to be correct. The application is exemplified by the ^13^C chemical shifts of a series of aromatic compounds. It is shown that more reliable assignment is achieved if the considered permutations are restricted by taking intoaccount the signal multiplicity.