Emulator-based decomposition for structural sensitivity of core-level spectra
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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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The Royal Society
2022-06-01
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| Series: | Royal Society Open Science |
| Subjects: | |
| Online Access: | https://royalsocietypublishing.org/doi/10.1098/rsos.220093 |
| _version_ | 1797837645939736576 |
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| author | J. Niskanen A. Vladyka J. Niemi C.J. Sahle |
| author_facet | J. Niskanen A. Vladyka J. Niemi C.J. Sahle |
| author_sort | J. Niskanen |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-09T15:28:03Z |
| format | Article |
| id | doaj.art-85bba62f17ee403dad09076cd75945f8 |
| institution | Directory Open Access Journal |
| issn | 2054-5703 |
| language | English |
| last_indexed | 2024-04-09T15:28:03Z |
| publishDate | 2022-06-01 |
| publisher | The Royal Society |
| record_format | Article |
| series | Royal Society Open Science |
| spelling | doaj.art-85bba62f17ee403dad09076cd75945f82023-04-28T10:52:23ZengThe Royal SocietyRoyal Society Open Science2054-57032022-06-019610.1098/rsos.220093Emulator-based decomposition for structural sensitivity of core-level spectraJ. Niskanen0A. Vladyka1J. Niemi2C.J. Sahle3Department of Physics and Astronomy, University of Turku, 20014 Turun yliopisto, FinlandDepartment of Physics and Astronomy, University of Turku, 20014 Turun yliopisto, FinlandDepartment of Physics and Astronomy, University of Turku, 20014 Turun yliopisto, FinlandEuropean Synchrotron Radiation Source, 71 Avenue des Martyrs, 38000 Grenoble, FranceWe 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.https://royalsocietypublishing.org/doi/10.1098/rsos.220093X-ray absorption spectraX-ray emission spectraX-ray photoelectron spectramachine learning |
| spellingShingle | J. Niskanen A. Vladyka J. Niemi C.J. Sahle Emulator-based decomposition for structural sensitivity of core-level spectra Royal Society Open Science X-ray absorption spectra X-ray emission spectra X-ray photoelectron spectra machine learning |
| title | Emulator-based decomposition for structural sensitivity of core-level spectra |
| title_full | Emulator-based decomposition for structural sensitivity of core-level spectra |
| title_fullStr | Emulator-based decomposition for structural sensitivity of core-level spectra |
| title_full_unstemmed | Emulator-based decomposition for structural sensitivity of core-level spectra |
| title_short | Emulator-based decomposition for structural sensitivity of core-level spectra |
| title_sort | emulator based decomposition for structural sensitivity of core level spectra |
| topic | X-ray absorption spectra X-ray emission spectra X-ray photoelectron spectra machine learning |
| url | https://royalsocietypublishing.org/doi/10.1098/rsos.220093 |
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