title: Towards the automatic analysis of NMR spectra: part 6. Confirmation of chemical structure employing both 1H and 13C NMR spectra.
abstract: A method of comparing predicted and experimental chemical shifts was used to confirm or refute postulated structures. 1H NMR spectra returned all true positives with a false positive rate of 4%. When an analogous procedure was adopted for 13C NMR spectra, the false positive rate dropped to 1%, whereas the more practical HSQC data yielded a false positive rate of 2%. If the HSQC results were combined with 1H results, a false positive rate of 1% resulted, 4 times more accurate than 1H alone.
authors.affiliation: AstraZeneca, Mereside, Alderley Park, Macclesfield, Cheshire, SK10 4TG, UK. lee.griffiths@astrazeneca.com
authors.forename: Lee
authors.initials: L
authors.lastname: Griffiths
authors.forename: Rob
authors.initials: R
authors.lastname: Horton