Metadata Fields and Quality Criteria - XAS Reference Database under DAPHNE4NFDI

Authors

DOI:

https://doi.org/10.52825/cordi.v1i.258

Keywords:

X-ray absorption spectroscopy, database, metadata, quality criteria

Abstract

X-ray absorption spectroscopy is important to analyse solid materials, in particular amorphous materials, disordered or multicomponent materials. Due to its vast application in diverse fields XAS has become an essential tool for studying, e.g., catalytic reactions or battery materials to mention just a few. In the field of XAS, data are often evaluated by comparing them to previously measured or calculated reference spectra [1]. This sets the high requirements concerning both spectral quality and documentation of the measurements. Under DAPHNE4NFDI, we have been working on to set up a XAS reference database including raw and processed data with an interface developed for uploading and evaluating the data. In this context, defining metadata fields about an XAS experiments and documenting this information along with data is essential to make the measured data reusable by any researcher in a similar field and beyond. Another important aspect of a curated database is that users should be able to easily judge the quality and the usability of each data set by looking at the mentioned quality criteria. In the present work, we have discussed and highlighted the importance of metadata fields and quality criteria for the data to be uploaded at the XAS database.

Downloads

Download data is not yet available.

References

A. Gaur, M. Stehle, M.-A. Serrer, M. Z. Stummann, C. La Fontaine4, V. Briois, J.-D. Grunwaldt, M. Høj, “Using transient XAS to detect minute levels of reversible S-O ex-change at the active sites of MoS2 based hydrotreating catalysts - Effect of metal load-ing, promotion, temperature and oxygenate reactant,” ACS Catal., 12, pp. 633-647, Dec, 2021, doi: https://doi.org/10.1021/acscatal.1c04767

K. Asakura, H. Abe., M. Kimura, “The challenge of constructing an international XAFS database” J. Synchrotron Rad., 25, pp. 967-971, July, 2018, doi: https://doi.org/10.1107/S1600577518006963

C. T. Chantler, B. A. Bunker, H. Abe, M. Kimura, M. Newville, E. Welter, “A call for a round robin study of XAFS stability and platform dependence at synchrotron beamlines on well defined samples”, J. Synchrotron Rad., 25, pp. 935-943, July, 2018, doi: https://doi.org/10.1107/S1600577518003752

Downloads

Published

2023-09-07

Conference Proceedings Volume

Section

Poster presentations II (Call for Papers)
Received 2023-04-25
Accepted 2023-06-30
Published 2023-09-07

Funding data