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A Unified View of Vibrational Spectroscopy Simulation through Kernel Density Estimations.

ABSTRACT: To date, vibrational simulation results constitute more of an experimental support than a predictive tool, as the simulated vibrational modes are discrete due to quantization. This is different from what is obtained experimentally. Here, we propose a way to combine outputs such as the phonon density of states surrogate and peak intensities obtained from ab initio simulations to allow comparison with experimental data by using machine learning. This work is paving the way for using simulated vibrational spectra as a tool to identify materials with defined stoichiometry, enabling the separation of genuine vibrational features of pure phases from morphological and defect-induced signals.

SUBMITTER: Botella R

PROVIDER: S-EPMC10123815 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature

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A Unified View of Vibrational Spectroscopy Simulation through Kernel Density Estimations.

Botella Romain R Kistanov Andrey A AA

The journal of physical chemistry letters 20230410 15

To date, vibrational simulation results constitute more of an experimental support than a predictive tool, as the simulated vibrational modes are discrete due to quantization. This is different from what is obtained experimentally. Here, we propose a way to combine outputs such as the phonon density of states surrogate and peak intensities obtained from ab initio simulations to allow comparison with experimental data by using machine learning. This work is paving the way for using simulated vibr ...[more]

PMID: 37037010

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Project description:Age structure data is essential for single species stock assessments but length-frequency data can provide complementary information. In south-western Australia, the majority of these data for exploited species are derived from line caught fish. However, baited remote underwater stereo-video systems (stereo-BRUVS) surveys have also been found to provide accurate length measurements. Given that line fishing tends to be biased towards larger fish, we predicted that, stereo-BRUVS would yield length-frequency data with a smaller mean length and skewed towards smaller fish than that collected by fisheries-independent line fishing. To assess the biases and selectivity of stereo-BRUVS and line fishing we compared the length-frequencies obtained for three commonly fished species, using a novel application of the Kernel Density Estimate (KDE) method and the established Kolmogorov-Smirnov (KS) test. The shape of the length-frequency distribution obtained for the labrid Choerodon rubescens by stereo-BRUVS and line fishing did not differ significantly, but, as predicted, the mean length estimated from stereo-BRUVS was 17% smaller. Contrary to our predictions, the mean length and shape of the length-frequency distribution for the epinephelid Epinephelides armatus did not differ significantly between line fishing and stereo-BRUVS. For the sparid Pagrus auratus, the length frequency distribution derived from the stereo-BRUVS method was bi-modal, while that from line fishing was uni-modal. However, the location of the first modal length class for P. auratus observed by each sampling method was similar. No differences were found between the results of the KS and KDE tests, however, KDE provided a data-driven method for approximating length-frequency data to a probability function and a useful way of describing and testing any differences between length-frequency samples. This study found the overall size selectivity of line fishing and stereo-BRUVS were unexpectedly similar.

Dataset Information

A Unified View of Vibrational Spectroscopy Simulation through Kernel Density Estimations.

Publications

A Unified View of Vibrational Spectroscopy Simulation through Kernel Density Estimations.

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