Towards the automated extraction of structural information from X-ray absorption spectra
Tudur David, Nik Khadijah Nik Aznan, Kathryn Garside, Thomas J. Penfold
Abstract
A machine learning model capable of extracting structural information from XANES spectra is introduced. This approach, analogous to a Fourier transform of EXAFS spectra, can predict first coordination shell bond-lengths with a median error of 0.1 Å.
Topics & Concepts
XANESExtended X-ray absorption fine structureSpectral lineBond lengthFourier transformAbsorption (acoustics)Shell (structure)Absorption spectroscopyExtraction (chemistry)Computer scienceCoordination numberMaterials scienceComputational physicsChemistryCrystallographyPhysicsOpticsIonCrystal structureComposite materialQuantum mechanicsOrganic chemistryChromatographyAstronomyX-ray Spectroscopy and Fluorescence AnalysisX-ray Diffraction in CrystallographyMachine Learning in Materials Science