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Evaluation of artificial neural networks and partial least squares regression for computerized interpretation of FTIR spectra

Experiments have been carried out to classify infrared spectra of pesticides with artificial neural networks and partial least squares regression into an organophosphorous and a non- organophosphorous class. The results have been compared to conclusions derived from interpretation (1) as performed by experienced spectroscopists, (2) based on literature correlation tables, and (3) by means of a knowledge based system EXSPEC. The multivariate methods applied appear to provide significantly better results than interpretation based on frequency and intensity criteria only. Classification by means of these methods approaches the results obtained from interpretation by experts. Reduction of the spectral window to a specific C-O-P equals S region does hardly affect the results. Differences between methods lie mainly in the time required for training and calibration.