PASEOS: Organic structure elucidation system for expert chemists

A systematic procedure of organic structure elucidation is proposed on the basis of a concept of informational homology, and the scoop-up approach is recommended, rather than the pick-up one, which is subject to the first kind of error that is fatal in structure elucidation. Most part of the procedure has been implemented on a computer system, PASEOS. Its main functions are those (1) for deductive enumeration of all possible structures from a viewpoint of a provided piece of information, and (2) for spectral data retrieval with a molecular formula. PASEOS’ usefulness is demonstrated with some successful examples showing that PASEOS often yields as reasonable answers as those by chemists.