Open AccessTowards an automated quality control of XAS data
Author(s) -
Lippold Björn,
MeyerKlaucke Wolfram,
Meyer Thomas,
Henkel Gerald
Publication year - 2005
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s0909049504028821
Subject(s) - x ray absorption spectroscopy , quality (philosophy) , computer science , identification (biology) , data quality , spectral line , absorption spectroscopy , control (management) , data mining , biological system , statistics , chemistry , mathematics , artificial intelligence , optics , engineering , physics , metric (unit) , operations management , botany , quantum mechanics , astronomy , biology
The quality of fluorescence X‐ray absorption spectroscopy (XAS) data strongly depends on the identification and elimination of contributions suffering from artificial deviations. To enhance detection of deviations, XAS data are converted here to difference spectra and cumulative difference spectra. A variety of statistical criteria and procedures are examined for their application in the quality control of such data. The criterion best suited in this case is determined and a strategy for the automatic elimination of artefacts is developed: deviation‐affected spectra are iteratively removed from the data pool. A threshold is defined to avoid unnecessary reduction of the experimental data pool. Exemplarily the procedure is applied for the quality control of BioXAS data.