CaRIn: Infrared Spectroscopy Database and Analysis Tool

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. CaRIn (Catalysis Research with Infrared Spectroscopy) is a user-friendly application within the CaRMeN platform, 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.

The application was funded by CRC-1441 (ProjectID 426888090) and NFDI4Cat (ProjectID 441926934) and is freely available at CaRIn.

Contact:

P. Jakob Jägerfeld, Olaf Deutschmann, Felix Studt