Novel Advances in Pattern Recognition and Knowledge-Based Methods in Infrared Spectroscopy

Theoreticians can calculate exactly the frequencies at which infrared radiation will be absorbed by a given molecule, assuming the spatial arrangements of the atoms and the strengths of the bonds are known. This assumption is realistic for very small or highly symmetrical larger molecules. For those types of molecules, excellent theoretical treatments have been made. However, the vast majority of molecules have vibrational characteristics and interatomic interactions that are too complex for adequate theoretical treatment, so empirical treatment of the data becomes necessary.