Metadata Fields and Quality Criteria - XAS Reference Database under DAPHNE4NFDI

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.