A Combined Infrared Spectroscopy Database and Analysis Tool

Abstract The advances in density functional theory (DFT) made it possible to calculate the vibrational frequencies and peak intensities of adsorbates on extended heterogeneous catalyst surfaces. However, the peak broadening that naturally appears in experimental infrared spectra due to physical effects and instrumental limitations is usually not part of the quantum mechanical modeling method. Here, a new user‐friendly application, CaRIn (Catalysis Research with Infrared Spectroscopy), within the CaRMeN platform is proposed, in which the peak width can be approximated by means of Gaussian functions. The peak broadening can be adjusted in real time and compared to both experimental and other simulated spectra. The application integrates functionality for better visual comparability of different spectra and a database of spectra to enhance workflow efficiency.