Abstract: For at least fifty years, liquid state Nuclear Magnetic Resonance (NMR) has served as an important analytical technique in studying local atomic bonding information. Thus, a vast amount of data of interest to the chemist and crystallographer resides in archived documents, containing liquid state NMR spectra and accompanying molecular structures. These structures are determined on the basis of chemical shift information from spectra, using well established empirical rules. The combined wealth of information represented visually in the spectra and molecules precludes straightforward inclusion in a traditional database. Given its value to the researcher, work by this group is being dedicated to automatic extraction of spectral and molecular information from documents, for conversion to the Chemical Markup Language (CML) and incorporation into a database. Preliminary results are presented here, as well as details of future work.
Keywords: Information Extraction, Chemical Markup Language, Nuclear Magnetic Resonance, Computer Assisted Structure Determination, PostScript
