Machine learning models for binary molecular classification using VUV absorption spectra

Doner, Anna C.; Moran, Hayden A.; Webb, Annabelle R.; Christianson, Matthew G.; Koritzke, Alanna L.; Dewey, Nicholas S.; Hartness, Samuel W.; Rotavera, Brandon

doi:10.1016/j.jqsrt.2022.108438

Cited by 4 publications

(3 citation statements)

References 17 publications

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“…Figure shows the experimental and theoretical spectra for water. The experimental absorption spectra displays a single broad peak, with the maximum absorbance at approximately 7.40 eV . All of the methods tested produced spectra with similar shapes; the only difference being slight variations in the peak location.…”

Section: Resultsmentioning

confidence: 87%

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Simulation of the VUV Absorption Spectra of Oxygenates and Hydrocarbons: A Joint Theoretical–Experimental Study

et al. 2023

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Vacuum UV absorption spectroscopy is regularly used to provide unambiguous identification of a target species, insight into the electronic structure of molecules, and quantitative species concentrations. As molecules of interest have become more complex, theoretical spectra have been used in tandem with laboratory spectroscopic analysis or as a replacement when experimental data is unavailable. However, it is difficult to determine which theoretical methodologies can best simulate experiment. This study examined the performance of EOM-CCSD and 10 TD-DFT functionals (B3LYP, BH&HLYP, BMK, CAM-B3LYP, HSE, M06-2X, M11, PBE0, ωB97X-D, and X3LYP) to produce reliable vacuum UV absorption spectra for 19 small oxygenates and hydrocarbons using vertical excitation energies. The simulated spectra were analyzed against experiment using both a qualitative analysis and quantitative metrics, including cosine similarity, relative integral change, mean signed error, and mean absolute error. Based on our ranking system, it was determined that M06-2X was consistently the top performing TD-DFT method with BMK, CAM-B3LYP, and ωB97X-D also producing reliable spectra for these small combustion species.

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Section: Resultsmentioning

confidence: 87%

“…The experimental absorption spectra displays a single broad peak, with the maximum absorbance at approximately 7.40 eV. 95 All of the methods tested produced spectra with similar shapes; the only difference being slight variations in the peak location. Table 1 reports the S, RIC, MSE, and MAE values as well as the total points awarded.…”

Section: Resultsmentioning

confidence: 88%

Simulation of the VUV Absorption Spectra of Oxygenates and Hydrocarbons: A Joint Theoretical–Experimental Study

et al. 2023

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“…An interesting future avenue that could expedite experimentally and theoretically obtained cross sections is the use of machine learning algorithms. Recently, machine learning methods were used in combination with differential absorption spectroscopic methods in the VUV to develop predictive capabilities for inferring molecular structure from absorption spectra (Doner et al 2022). By analyzing 102 absorption spectra of organic molecules such as alkanes, alkenes, ethers, and alcohols, the authors found that optimal determination of molecular structure using machine learning methods is strongly dependent on the absorption region in question.…”

Section: Theoretical Advances: Photodissociation Cross Sectionsmentioning

confidence: 99%

Photodissociation and photoionization of molecules of astronomical interest

Hróðmarsson¹,

Dishoeck²

2023

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Context. Vacuum-ultraviolet (VUV) photons are important drivers of chemical processes in space. Thus, it is important to accurately characterize and constrain photorates in different radiation fields, via the photodissociation and photoionization cross sections of individual atoms and molecules. These have been available in the Leiden VUV photodissocation and photoionization cross section database. Aims. Experimental and theoretical advances in the past decade or so have allowed multiple new cross sections to be obtained, particularly photoionization cross sections of radicals. The database is hereby updated by including these more recent cross sections and is also expanded with several astronomically relevant species. Methods. The cross sections have been used to calculate photodissociation and photoionization rates in several different radiation fields as well as from cosmic-ray-induced VUV fluxes. The reduction of rates in shielded regions was calculated as a function of dust, molecular and atomic hydrogen, atomic carbon, and self-shielding column densities. The relative importance of these shielding types is molecule and atom dependent, as well as the assumed dust absorbance. All the data are publicly available from the Leiden VUV cross section database. Results. The Leiden VUV cross section database has been updated with 14 new astrophysically relevant molecular species and 16 updates to previous entries. The database update is accompanied by a brief review of the basic physical processes, particularly photoionization processes which have not been reviewed in the context of previous database updates.

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Erratum: Machine learning models for binary molecular classification using VUV absorption spectra

Doner

Moran

Webb

et al. 2023

Journal of Quantitative Spectroscopy and Radiative Transfer

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Machine learning models for binary molecular classification using VUV absorption spectra

Cited by 4 publications

References 17 publications

Simulation of the VUV Absorption Spectra of Oxygenates and Hydrocarbons: A Joint Theoretical–Experimental Study

Simulation of the VUV Absorption Spectra of Oxygenates and Hydrocarbons: A Joint Theoretical–Experimental Study

Photodissociation and photoionization of molecules of astronomical interest

Erratum: Machine learning models for binary molecular classification using VUV absorption spectra

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