title: Automatic assignment of 1H-NMR spectra of small molecules.
abstract: A novel data-evaluation procedure for the automatic atom to peak or multiplet assignment of 1H-NMR spectra of small molecules has been developed using a fast and robust expert system. The applicability and reliability of the method are demonstrated by comparison of a manually assigned database of 1H-NMR spectra with the assignments produced by the automatic procedure. The results of this analysis show an excellent success ratio, indicating that this new algorithm can have a major impact as a time saving tool for the organic chemist. A new graphical feature used to illustrate both the stability and quality of the elementary assignments is also introduced.
authors.forename: C
authors.initials: C
authors.lastname: Cobas
authors.forename: F
authors.initials: F
authors.lastname: Seoane
authors.forename: E
authors.initials: E
authors.lastname: Vaz
authors.forename: M A
authors.initials: MA
authors.lastname: Bernstein
authors.forename: S
authors.initials: S
authors.lastname: Dominguez
authors.forename: M
authors.initials: M
authors.lastname: Pérez
authors.forename: S
authors.initials: S
authors.lastname: Sýkora