Computer-assisted IR spectra prediction — linked similarity searches for structures and spectra

The prediction of IR spectra of organic compounds in the range between 2250 and 550 cm−1 containing carbon, nitrogen, oxygen and halogen atoms based on a spectroscopic database is outlined. Structure similarity searches are performed to determine appropriate reference molecules whose spectra are then used for the prediction of the spectrum of the query molecule. The performance and reliability of the prediction system was extensively tested by a ‘leave one out’ procedure.