Structural Decomposition of UV--Visible Spectral Variation: Azobenzene in Ethanol Solution
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arXiv
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866910167819354112 |
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| author | Eronen, Eemeli A. Niskanen, Johannes |
| author_facet | Eronen, Eemeli A. Niskanen, Johannes |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_02610 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Structural Decomposition of UV--Visible Spectral Variation: Azobenzene in Ethanol Solution Eronen, Eemeli A. Niskanen, Johannes Soft Condensed Matter Data Analysis, Statistics and Probability 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. |
| title | Structural Decomposition of UV--Visible Spectral Variation: Azobenzene in Ethanol Solution |
| topic | Soft Condensed Matter Data Analysis, Statistics and Probability |
| url | https://arxiv.org/abs/2505.02610 |