A system for structure elucidation based on proton NMR spectra has been developed. The system, named Spec2D (system for spectra from 2D-NMR), incorporates 1H NMR and H-H correlation spectroscopy (COSY) spectral information obtained from 2D-NMR experiments. 2D-NMR is important for the structure elucidation because it provides information about the relationships among differently situated protons in the structures of unknown compounds. The system uses the concepts of molecular graphs. The improved representation of substructures as well as several novel algorithms for structure generation have been devised to solve the combinatorial problem and to reduce the processing time. Spec2D consists of a knowledge base, an analysis module, and a candidate structure generator module. Spec2D proposes candidate structures from only 1H NMR and H-H COSY spectral information of an unknown compound without any 13C NMR spectral or structural information, such as molecular formulas. Spec2D has the capability to propose the "new" structure of an unknown compound, if the corresponding substructures are included in the knowledge base.

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.

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