October 17 - 19, 2006, 7th Annual European Users' Meeting, Obernai, France

Automatic Confirmation of Chemical Structure Employing both ¹H and ¹³C Spectra

Lee Griffiths

Abstract

A method of comparing predicted and experimental chemical shifts was used to confirm or refute postulated structures. 1^H spectra returned all true positives with a false positive rate of 4%. When an analogous procedure was adopted for ¹³C, 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 1^H results, a false positive rate of 1% resulted, four times more accurate than 1^H alone.

Download the presentation in MS PowerPoint (433 Kb ZIP file) or Adobe Acrobat format (139 Kb PDF file).