Towards the automated extraction of structural information from X-ray absorption spectra-Reference-Cited by-同舟云学术

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Towards the automated extraction of structural information from X-ray absorption spectra

Published:2023 Issue:5 Volume:2 Page:1461-1470
ISSN:2635-098X
Container-title:Digital Discovery
language:en
Short-container-title:Digital Discovery

Author:

David Tudur¹,Nik Aznan Nik Khadijah²,Garside Kathryn²,Penfold Thomas¹^ORCID

Affiliation:

1. Chemistry, School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne, NE1 7RU, UK

2. Research Software Engineering Group, Catalyst Building, Newcastle University, Newcastle upon Tyne, NE1 7RU, UK

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.

Funder

Engineering and Physical Sciences Research Council

Leverhulme Trust

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2023/DD/D3DD00101F

Reference57 articles.

1. Synchrotron X-ray Analytical Techniques for Studying Materials Electrochemistry in Rechargeable Batteries

2. Tracking multiple components of a nuclear wavepacket in photoexcited Cu(I)-phenanthroline complex using ultrafast X-ray spectroscopy

3. New Technique for Investigating Noncrystalline Structures: Fourier Analysis of the Extended X-Ray—Absorption Fine Structure

4. A wavelet analysis for the X-ray absorption spectra of molecules

5. Theoretical approaches to x-ray absorption fine structure

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