Liquid-Jet Photoemission Spectroscopy as a Structural Tool: Site-Specific Acid-Base Chemistry of Vitamin C

Dataset pertaining to the article "Liquid-Jet Photoemission Spectroscopy as a Structural Tool: Site-Specific Acid-Base Chemistry of Vitamin C", submitted to Physical Chemistry Chemical Physics. Here, we demonstrate how liquid-jet photoemission spectroscopy can be systematically used for chemical analysis, probing tautomeric forms and deprotonation sites in aqueous vitamin C. We also present a fast and reliable computational protocol to model the spectra.

Files with extension .h5 are hdf5-files structured according to the NeXus standard v2022.07, seehttps://www.nexusformat.org/https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/mpes-structure.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)

The following files are provided:

Photoemission data pertaining to vitamin C PES measurements:

vitamin-C.h5

Computational data for Figures 3, 5, and 6: binding energy values (plain text) from which the spectra were modeled, optimized molecular geometries (XYZ coordinates, distances in angstroms) used in the calculations, and a sample input for the binding energy calculation. All data for each figure are packed in a zip file.

COMPUTATIONAL-DATA-Fig3.zipCOMPUTATIONAL-DATA-Fig5.zipCOMPUTATIONAL-DATA-Fig6.zip

Numeric representations of the traces shown in the article's figures (space-separated or comma-separated ascii-files):

Figure 3:EXPT.datTAUTOMER-A.datTAUTOMER-B.datC2.datC3.datC5.datC6.datC2+C3.datC2+C5.datC2+C6.datC3+C5.datC3+C6.datC5+C6.dat

Figure 5:EXPT.datTAUTOMER-A.datC3.datC2+C3.dat

Figure 6:EXPT.datC3.datC3-UFF-ensemble.datC3-Bondi-single.datC3-Bondi-ensemble.datTAUTOMER-A.datTAUTOMER-A-ensemble.datC2+C3.datC2+C3-ensemble.dat

Figure S1:EXPT.datEXPT-850eV.dat

Version history:4: Data from version 2 reuploaded3: Experimental NeXus-data added2: Computational data and figure traces added1: Initial upload

Contact person for questions regarding this data set: Lukas Tomanik, [e-mail] . If you use these data for your scientific work we are curious to learn about it.