Mutual assignment of subspectra and substructures—A way to structure elucidation by 13C NMR spectroscopy

Abstract A novel approach to utilising digital computers and a collection of reference data for the interpretation of 13 CNMR spectra is outlined. Because of the almost unlimited possibilities of molecular structures in organic chemistry, a matching of subspectra with substructures seems most appropriate, followed by an iterative confirmation of the suggested structures. For this purpose the possibility of a search for structure increments and the accompanying chemical shifts is provided by linking the spectroscopic and structural information using a formulae reading machine and generating the topological connectivity table. Three practical examples demonstrate the application of this set of programs and some of the experiences gained during operation.