Use of ir and 13c-nmr data in the retrieval of functional groups for computer-aided structure determination

Computer-aided interpretation of ¹³C-n.m.r. and i.r. spectra of organic molecules (m.w. ? 500) is done by an artificial intelligence approach. The output of the proposed ASSIGNER system is a list of functional groups which are reasonable candidates for the final structural isomers. The procedure of finding possible functional groups and the main features of the filtering steps are outlined. One search is worked out in detail to demonstrate the capability of the system.