DOI: 10.5281/zenodo.8246146
title: How does Mg2+(aq.) interact with ATP(aq.)? Observations through the lens of liquid-jet photoelectron spectroscopy - data

description: Dataset pertaining to the manuscript "How does Mg2+(aq) interact with ATP(aq)? Observations through the lens of liquid-jet photoelectron spectroscopy", submitted to arxiv. Files with extension .h5 are hdf5-files structured according to the NeXus standard v2022.07, see<br> https://www.nexusformat.org/<br> https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/mpes-structure.html<br> NeXus 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:<br> * nexpy (distributed with python)<br> * 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:<br> 1. Sweep-averaged spectra, integrated over the non-dispersive coordinate of our detector ('data'). For ATP spectra, the ADP overview spectrum, and ADP/Mg2+ Mg 2s spectra, a binding energy correction shifting the liquid 1b1 feature to 11.33 eV is applied.<br> 2. As-measured data ('raw'). Files with extension .txt are comma-separated ascii-files. <br> The following files are provided: Photoemission data pertaining to adenosine phosphate PES measurements:<br> atp-mg.h5 - ATP photoemission spectra in the presence of Mg2+ cations in varying concentration<br> adp-mg.h5 - ADP photoemission spectra in the presence of Mg2+ cations in varying concentration<br> amp-mg.h5 - AMP photoemission spectra in the presence of Mg2+ cations (a single concentration)<br> atp-adp-amp.h5 - ATP, ADP, AMP photoemission without Mg admixture<br> mg-only.h5 - Mg 2s core level spectra without ATP<br> tham-only.h5 - VB band measured with only THAM (tris(hydroxymethyl)aminomethane), used as buffer for pH stabilization Numeric representations of the traces shown in the manuscript's figures:<br> Figure_2-data.txt<br> Figure_4a-Mg2p.txt<br> Figure_4a-Mg2s.txt<br> Figure_4a-Mgonly.txt<br> Figure_4a-P2p.txt<br> Figure_4a-P2s.txt<br> Figure_4b-ATP.txt<br> Figure_4b-Mg2ATP.txt<br> Figure_4b-MgATP.txt<br> Figure_7-data.txt<br> Figure_S2...txt<br> Figure_S4-data.txt Contact: Uwe Hergenhahn, uhe@fhi.mpg.de .
description: Funding acknowledgements: C.L. was supported by the Director of the Office of Basic Energy Science, Chemical Sciences Division of the US Department of Energy under contract number DE-AC02-05CH11231 and the Alexander von Humboldt Foundation. L.T. and P.S. acknowledge the support of the Czech Science Foundation, project number 21-26601X (EXPRO project). S. B. acknowledges NSF CHE-0617060 for early phases of this work and NSF CHE-1665532 for travel support in finalizing the work. B. W. acknowledges funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and investigation programme (grant agreement No. 883759). The authors would like to thank Robert Seidel, Christi Schroeder, Anne B. Stephansen, Claudia Kolbeck, Marvin Pohl, Iain Wilkinson and Gerard Meijer for their support along different stages of the project and during initial experiments at BESSY II.