Three-step procedure for infrared spectrum interpretation Original Research Article

A stepwise procedure is proposed that regard computer-supported structure elucidation relying on infrared spectra as leading to hypotheses that have to be verified in the subsequent steps. As test set compounds were selected by a preliminary counter-propagation neural network prediction. As target substructure the phenolic group was investigated, however, structures were also included not containing that group due to false positive predictions of the neural network. For its verification library search procedures, including the partial cross correlation approach, with maximum common substructure analysis were applied. In the majority of instances, erroneous propositions of the neural network could be corrected.