2025/05/05 by Eemeli A. Eronen, Eronen, Eemeli A., Johannes Niskanen +1
Materials Science · Engineering · #Photochromic and Fluorescence Chemistry #Advanced Chemical Sensor Technologies
paper · pdf · doi:10.48550/arxiv.2505.02610
We present a structural interpretation of statistical variability in simulated liquid-phase UV--visible absorption spectra. We analyze the significant variation of the spectral response, caused by structural variation within the ensemble, using a response-targeted method known as emulator-based component analysis. In the high-dimensional input space, the method identifies a subspace of a few dimensions that accounts for most spectral variance. The resulting decomposition reveals the spectrally decisive structural features and filters out the irrelevant ones. For our test case, the ethanolic \it trans-azobenzene, the analysis implies an overrepresentation of certain structural characteristics following a photoexcitation at a given wavelength, potentially significant for the subsequent nuclear dynamics, photophysics, and photochemistry.