Abstract
HERMES, a graphical user interface software tool, is presented, for pre-processing X-ray absorption spectroscopy (XAS) data from laboratory Rowland circle spectrometers, to meet the data handling needs of a growing community of practice. HERMES enables laboratory XAS data to be displayed for quality assessment, merging of data sets, polynomial fitting of smoothly varying data, and correction of data to the true energy scale and for dead-time and leakage effects. The software is written in Java 15 programming language, and runs on major computer operating systems, with graphics implementation using the JFreeChart toolkit. HERMES is freely available and distributed under an open source licence.
Highlights
IntroductionThe renaissance of laboratory X-ray absorption spectroscopy (XAS) instrumentation is revolutionizing access to, and uptake of, this technique across the physical sciences and engineering, enabling application of this technique without the need for access to a synchrotron light source (Błachucki et al, 2019; Honkanen et al, 2019; Jahrman et al, 2019a; Schlesiger et al, 2015; Malzer et al, 2018; Mortensen et al, 2016; Nemeth et al, 2016; Seidler et al, 2014, 2016; Zeeshan et al, 2019)
Commercial and user-built instrumentation based on a Rowland circle spectrometer with spherically bent crystal analyzers (SBCAs) used in the Johann configuration, and utilizing an energy-dispersive X-ray (EDX) detector, are gaining adoption, both as laboratory and regional facilities with a role complementary to, and symbiotic with, use of synchrotron radiation sources (Ditter et al, 2019)
We developed HERMES as software based on an intuitive graphical user interface (GUI), to enable rapid and robust pre-processing of laboratory X-ray absorption spectroscopy (XAS) data from Rowland circle spectrometers, for import into software such as ATHENA for further analysis (Ravel & Newville, 2005)
Summary
The renaissance of laboratory X-ray absorption spectroscopy (XAS) instrumentation is revolutionizing access to, and uptake of, this technique across the physical sciences and engineering, enabling application of this technique without the need for access to a synchrotron light source (Błachucki et al, 2019; Honkanen et al, 2019; Jahrman et al, 2019a; Schlesiger et al, 2015; Malzer et al, 2018; Mortensen et al, 2016; Nemeth et al, 2016; Seidler et al, 2014, 2016; Zeeshan et al, 2019). Commercial and user-built instrumentation based on a Rowland circle spectrometer with spherically bent crystal analyzers (SBCAs) used in the Johann configuration, and utilizing an energy-dispersive X-ray (EDX) detector, are gaining adoption, both as laboratory and regional facilities with a role complementary to, and symbiotic with, use of synchrotron radiation sources (Ditter et al, 2019). Java was chosen for implementation due to its strong object orientation and type safety
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