Feasibility Study of the Development of a Specialized Computer System of Organic Chemical Signatures of Spectral Data.

This final report of a feasibility study describes the research performed in assessing the requirements for a chemical signature file and search scheme for organic compound identification and information retrieval. The research performed to determined feasibility of identifying an unknown compound involved screening the compound against a file of chemical signatures of known compounds. The chemical signatures were obtained from (1) infrared spectrometry (IR), (2) nuclear magnetic resonance (NMR) spectrometry, (3) mass spectrometry (MS), (4) gas chromatography (GC), and (5) ultraviolet (UV) spectrophotometry. A physical state and element search preceded the signature search. The basic system contained data for 500 representative pure organic compounds. The discriminating ability of each signature, from most to least discriminating, follow the order (1) IR, (2) MS, (3) GC, (4) NMR, and (5) UV. The logic and search procedures of the experimental system were designed for ready conversion to a computer system. Appendixes contain a listing of the 500 compounds in the data base and other experiment details. (DH)