A new paper co-authored by several NFDI4Cat members introduces CaRIn (Catalysis Research with Infrared Spectroscopy) – a browser-based tool for the analysis and comparison of experimental and DFT-based infrared (IR) spectra.

Paper: A Combined Infrared Spectroscopy Database and Analysis Tool
Authors: Paul Jakob Jägerfeld, Hendrik Gossler, Sofia Angeli, Yuemin Wang, Jelena Jelic, Sarah Bernart, Felix Studt, Olaf Deutschmann, among others
Published on: March 20, 2025 in Chemie Ingenieur Technik

The tool is part of the CaRMeN platform and offers:

• Upload and structured management of IR spectra following the FAIR data principles

• Interactive adjustment of peak broadening for better comparability between simulated and experimental data

• Easy visualization and combination of multiple spectra in a single interface

• A growing database of experimental and simulated IR spectra with standardized metadata

CaRIn addresses a common challenge in catalysis research: bridging the gap between idealized DFT simulations and real-world experimental spectra. Thanks to its intuitive interface, researchers can now adjust, compare, and export IR data – directly in the browser and without extra software.

Especially noteworthy: The tool consistently applies the FAIR principles and promotes open and transparent research.

Read the full paper: https://doi.org/10.1002/cite.202400150