Chang, SY, Molleta, LB, Booth, SG et al. (5 more authors) (2016) Automated analysis of XANES: A feasibility study of Au reference compounds. Journal of Physics: Conference Series, 712. 012070. ISSN 1742-6588
Abstract
With the advent of high-throughput and imaging core level spectroscopies (including X-ray absorption spectroscopy, XAS, as well as electron energy loss spectroscopy, EELS), automated data processing, visualisation and analytics will become a necessity. As a first step towards these objectives we examined the possibilities and limitations of a simple automated XANES peak fitting procedure written in MATLAB, for the parametrisation of XANES features, including ionisation potentials as well as the energies and intensities of electronic transitions. Using a series of Au L3-edge XANES reference spectra we show that most of the relevant information can be captured through a small number of rules applied to constrain the fits. Uncertainty in this strategy arises mostly when the ionisation potential (IP) overlaps with weak electronic transitions or features in the continuum beyond the IP, which can result in ambiguity through multiple equally good fits.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2016, The Authors. Published under licence by IOP Publishing. Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) |
Funding Information: | Funder Grant number EPSRC EP/I013563/1 |
Depositing User: | Symplectic Publications |
Date Deposited: | 11 Jul 2016 14:07 |
Last Modified: | 05 Oct 2017 15:37 |
Published Version: | http://dx.doi.org/10.1088/1742-6596/712/1/012070 |
Status: | Published |
Publisher: | IOP Publishing |
Identification Number: | 10.1088/1742-6596/712/1/012070 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:102084 |