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

16th International Conference on X-ray Absorption Fine Structure

Chang, S.-Y.^1,2 ; Molleta, L.B.^1 ; Booth, S.G.^1 ; Uehara, A.^1,4 ; Mosselmans, J.F.W.^2 ; Ignatyev, K.^2 ; Dryfe, R.A.W.^1 ; Schroeder, S.L.M.^1,2,3

School of Chemistry, University of Manchester, Manchester

M13 9PL, United Kingdom^1

Diamond Light Source Ltd, Oxfordshire, Didcot

OX11 0DE, United Kingdom^2

School of Chemical and Process Engineering, University of Leeds, Leeds

LS2 9JT, United Kingdom^3

Division of Nuclear Engineering Science, Research Reactor Institute, Kyoto University, Asashironishi, Kumatori, Osaka

590-0494, Japan^4

关键词: Automated analysis;    Automated data processing;    Core level spectroscopy;    Electronic transition;    Feasibility studies;    Parametrisation;    Reference compounds;    Reference spectrum;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/712/1/012070/pdf
DOI  :  10.1088/1742-6596/712/1/012070

来源: IOP

【 摘 要 】

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.