Speaker
Description
X-ray absorption spectroscopy (XAS) is one of the characterisation techniques which can be employed to probe electronic structure as well as local structure of functional materials. XAS data analysis involves comparison with theoretical or experimental references and processing of the data includes steps, i.e., calibration, background subtraction, normalization etc. Thus, for the extraction of usable information from any XAS measurement, users need to have access to both high quality reference spectra with documented metadata fields and standard analysis tools. Considering these requirements, we have established XAS reference database under DAPHNE4NFDI called RefXAS, where users are provided with well curated XAS reference spectra along with related metadata fields and online processing tools for visualizing the data at the interface. For the present database, we have categorized meta data fields under “Sample”, “Spectra”, “Instrument” and “Bibliography”, and further sub-fields were defined under these categories. As an important aspect of a curated database users would be able to easily judge the quality and the usability of each data set by looking at the quality criteria formulated for any reference data which has been uploaded to the database. Further, standardization of data formats has been one of the challenges in the XAS community. In this regard, the interface of RefXAS database has been tested with different data/file formats so that users would be able to upload the data in different formats as received from experimental facilities which includes synchrotron beamlines as well as laboratory instruments. In the present work, the significance of metadata fields for the reusability as well as reproducibility of results (FAIR data principle) has been discussed. The formulation of quality criteria for the data uploaded at the database have been examined and usability/interoperability of available XAS data/file formats have been explored.