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Automated analysis of XANES: A feasibility study of Au reference compounds

DOI: 10.1088/1742-6596/712/1/012070 DOI Help

Authors: Sin-yuen Chang (University of Manchester, Diamond Light Source) , L B Molleta (University of Manchester) , Samuel Booth (University of Manchester) , Akihiro Uehara-kasuno (University of Manchester, Kyoto University) , Fred Mosselmans (Diamond Light Source) , Konstantin Ignatyev (Diamond Light Source) , Robert Dryfe (University of Manchester) , Sven Schroeder (The University of Manchester, Diamond Light Source, University of Leeds)
Co-authored by industrial partner: No

Type: Conference Paper
Conference: XAFS 16
Peer Reviewed: Yes

State: Published (Approved)
Published: May 2016
Diamond Proposal Number(s): 8861

Open Access Open Access

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.

Journal Keywords: XANES analysis automation Gold

Subject Areas: Technique Development, Chemistry

Instruments: I18-Microfocus Spectroscopy