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

• 上原, 章寛

• Molleta, L B

• Booth, S G

• Uehara, A

• Mosselmans, J F W

• Ignatyev, K

• Dryfe, R A W

• Schroeder, S L M

抄録

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.

収録刊行物

• Journal of Physics: Conference Series

  Journal of Physics: Conference Series 712 012070-, 2016-05

  IOP Publishing

キーワード

• Computer Science Applications
• History
• Education

詳細情報

• CRID: 1050282810825828864
• NII論文ID: 120006305897
• ISSN: 17426588
• ISSN: 17426596
• DOI: 10.1088/1742-6596/712/1/012070
• HANDLE: 2433/225092
• Web Site: http://stacks.iop.org/1742-6596/712/i=1/a=012070/pdf
• Web Site: http://stacks.iop.org/1742-6596/712/i=1/a=012070?key=crossref.bb3ab9cfc2c0d30ff1c29f480823ca2d
• 本文言語コード: en
• 資料種別: journal article
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