openalexZenodo (CERN European Organization for Nuclear Research)2026-07-23
A Machine-Learning-Driven Dataset of 140,000 PAH Infrared Spectra
This ZIP archive contains the infrared (IR) spectral dataset of polycyclic aromatic hydrocarbons (PAHs) presented in the companion paper. The dataset comprises 144,111 IR spectra across 48,037 closed-shell, even-carbon benzenoid PAH structures in neutral, cationic, and anionic ch…