Band shape analysis has been applied to the infrared spectra of adsorbed species on solid catalysts. It is found that a small computer system with a CRT graphic display is a powerful tool for data refinement. At first, peak parameters are estimated from the second-derivative curve, which has been smoothed; then follows the correction routine. The system can give quantitative information for a severely overlapped spectrum. It is found that the infrared bands of iron pentacarbonyl adsorbed on TiO2 consist of two groups such as hydride carbonyl and the carbonyl species bonded to the Lewis acidic sites on TiO2.
H. Miyata, K. Fujii, S. Inui, and Y. Kubokawa, "Application of Band Shape Analysis to Infrared Spectra of Adsorbed Species on Solid Catalysts," Appl. Spectrosc. 40, 1177-1180 (1986)