XPSSurfA: An open collaborative XPS data repository using the CMSShub platform

Abstract

X‐ray photoelectron spectroscopy (XPS) is a widely used surface analysis technique employed in fundamental research, applied research, service laboratories, and industry. Good‐quality analytical outcomes depend critically on spectral references. Many examples of XPS reference databases exist, including print editions, sets of spectral peak positions drawn from the literature, and digital archives and libraries. We report the development of a new digital XPS database comprising survey spectra and region spectra for a range of materials types, collected under a common set of analytical conditions. Each material is described using spectra collected at multiple pass energies with all photoelectron and X‐ray induced Auger transitions represented. Detailed metadata are provided for each material and each spectrum, presented using a schema that incorporates the ISO 16243 and 14976 standards and extensions developed in this work. Spectra are shared under a Creative Commons International (4.0) attribution, non‐commercial licence (CC BY‐NC) in Kratos (.dset), VAMAS (.vms), and XML (.xml) formats. It is intended that reference spectra be imported directly into XPS data analysis software packages for reference and comparison purposes, matching either the peak or transition of interest and the instrument pass energy. The database is flexible and scalable in structure and has the potential to become a core XPS reference resource.