SPECTRA: A Spectral Information Management System Featuring a Novel Combined Search Function

The SPECTRA collection of software as a spectral information management system for organic compound structure determination is described. The SPECTRA (SPECTral Research and Analysis) system suggests candidate structures for chemical compounds based on analysis of their spectra, where mass spectra, infrared spectra, 1H-nuclear magnetic resonance spectra, and 13C-nuclear magnetic resonance spectra are possible input. The system computes the optimal matching of an input spectrum with stored spectra in a database and also retrieves the spectra of compounds that contain a substructure of the unknown compound. A novel combined search algorithm can be activated when two to four spectra are given as information of an unknown compound. Similarities between the input spectrum and each spectrum in the database are calculated, and the corresponding candidate compounds are ranked according to their similarity score.