SpecInfo: An integrated spectroscopic information system

The online version of the SpecInfo system consists of a factual database with spectroscopic information and a set of special tools for the spectral data analysis and interpretation. It has been designed to support experts in laboratories in their analytical work. The database contains high-quality spectral data of various types, experimental conditions, chemical substance information including the connection tables, and the bibliographic source data. In the first release, the database comprises approximately 70 000 13C NMR, 17 000 infrared, and 6000 NMR spectra of other nuclei (I9F, 15N, I7O, 31P), Several other types of spectra are planned to be included in SpecInfo for future releases. The online database offers many different access capabilities to the factual data, and some illustrative examples are discussed in this paper. In addition, there are four special programs available in the SpecInfo system in dealing with 13C NMR data: CHESS for a search of identical or similar chemical structures, COUPCAL for the calculation of coupling constants, GETSPEC for a similarity research of 13C NMR spectra, and SPECAL for the estimation of a I3C NMR spectrum from a query structure. In addition, there is a spectrum editor (EDSPEC) available to support the building of spectral queries. At the online host STN International, the SpecInfo system is embedded in a cluster of chemical databases, and it is possible to navigate through this system using the various substance registry numbers connecting the different databases. Finally, some future development plants for SpecInfo are presented.