Machine Learning for Quantitative Structural Information from Infrared Spectra: The Case of Palladium Hydride

Abstract: Infrared spectroscopy (IR) is a widely used technique enabling to identify specific functional groups in the molecule of interest based on their characteristic vibrational modes or the presence of a specific adsorption site based on the characteristic vibrational mode of an adsorbed probe molecule. The interpretation of an IR spectrum is generally carried out within a fingerprint paradigm by comparing the observed spectral features with the features of known references or theoretical calculations. This work demonstrates a method for extracting quantitative structural information beyond this approach by application of machine learning (ML) algorithms. Taking palladium hydride formation as an example, Pd‐H pressure‐composition isotherms are reconstructed using IR data collected in situ in diffuse reflectance using CO molecule as a probe. To the best of the knowledge, this is the first example of the determination of continuous structural descriptors (such as interatomic distance and stoichiometric coefficient) from the fine structure of vibrational spectra, which opens new possibilities of using IR spectra for structural analysis.

Standort
Deutsche Nationalbibliothek Frankfurt am Main
Umfang
Online-Ressource
Sprache
Englisch

Erschienen in
Machine Learning for Quantitative Structural Information from Infrared Spectra: The Case of Palladium Hydride ; day:31 ; month:01 ; year:2024 ; extent:5
Small Methods ; (31.01.2024) (gesamt 5)

Urheber
Usoltsev, Oleg
Tereshchenko, Andrei
Skorynina, Alina
Kozyr, Elizaveta
Soldatov, Alexander
Safonova, Olga
Clark, Adam H.
Ferri, Davide
Nachtegaal, Maarten
Bugaev, Aram

DOI
10.1002/smtd.202301397
URN
urn:nbn:de:101:1-2024020114093543133567
Rechteinformation
Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
Letzte Aktualisierung
15.08.2025, 07:27 MESZ

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