From Gas to Solution: The Changing Neutral Structure of Proline Upon Solvation - data

Data set pertaining to the manuscript "From Gas to Solution: The Changing Neutral Structure of Proline Upon Solvation", submitted for peer review.

In this work, Liquid-jet photoelectron spectroscopy (LJ-PES) and electronic-structure theory were employed to investigate the chemical and structural properties of the amino acid L-proline in aqueous solution for its three ionized states (protonated, zwitterionic, deprotonated). Experimental data were recorded by photoemission spectroscopy from a liquid jet source using synchrotron radiation. The data set documents the experimentally recorded spectra, including the proline photoelectron spectra and spectra of the zero energy cut-off, that were used to calibrate the binding energy scale.

Files with extension .h5 are hdf5-files structured according to the NeXus standard, see theNeXus Data Format definition (v2024.02), https://manual.nexusformat.org/index.htmlNXmpes expansion for FAIRmat data (v.2024.07), https://fairmat-nfdi.github.io/nexus_definitions/classes/contributed_definitions/NXmpes.htmlNXmpes_liquid expansion to NXmpes (v.2024.07), https://fairmat-nfdi.github.io/nexus_definitions/mpes-liquid/classes/contributed_definitions/NXmpes_liquid.htmlNeXus data files can be opened with any software capable of opening hdf5-structured files. The following viewers are adapted to the specifics of the NeXus data format:* nexpy (distributed with python)* https://h5web.panosc.eu/h5wasm (web-based NeXus viewer maintained by the European Photon and Neutron Open Science Cloud-consortium)

In each NeXus file-entry, two types of spectra are shown:1. Sweep-averaged spectra, integrated over the non-dispersive coordinate of our detector ('data'). 2. As-measured data ('raw').

If you use these data for your scientific work we kindly ask you to send us an electronic version or the citation of your work.

Contact: Uwe Hergenhahn, [e-mail] .