Computer-assisted peer reviewing of spectral data: the CSEARCH protocol

摘要

Published spectral data used in the process of structure elucidation of organic compounds cover a wide range of quality including many examples of poor characterization of the structure under investigation. The CSEARCH-Robot-Referee has proven its excellent capabilities in detecting inconsistencies between a given structure proposal and the C-13 NMR spectral data used for determination. The combination of this automatic structure verification tool with subsequent generation of alternative structure proposals allows fully automatic structure revisions. From the examples given here, the urgent need for a repository of already measured NMR spectra allowing automatic peer reviewing of new conclusions drawn from spectral data is clearly shown.