ArticleRoyal Society open science2022
Emulator-based decomposition for structural sensitivity of core-level spectra.
Article in Royal Society open science, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Uncertainty Quantification forChemical reviews · 2026Review
- Structural Sensitivity of N 1s Excitations inThe journal of physical chemistry letters · 2025Article
- Emulator-based decomposition for structural sensitivity of core-level spectra.Royal Society open science · 2022Article
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4 authors.
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Abstract
We explore the sensitivity of several core-level spectroscopic methods to the underlying atomistic structure by using the water molecule as our test system. We first define a metric that measures the magnitude of spectral change as a function of the structure, which allows for identifying structural regions with high spectral sensitivity. We then apply machine-learning-emulator-based decomposition of the structural parameter space for maximal explained spectral variance, first on overall spectral profile and then on chosen integrated regions of interest therein. The presented method recovers more spectral variance than partial least-squares fitting and the observed behaviour is well in line with the aforementioned metric for spectral sensitivity. The analysis method is able to independently identify spectroscopically dominant degrees of freedom, and to quantify their effect and significance.
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