DOI:             [assigned by Q.11]
resource type:   Dataset / Measurement data
title:           NEXAFS Spectra in Fluorescence and Transmission Mode of Organo-Sulfur Compounds with varying Sulfur Strand Length
description:     This dataset includes NEXAFS spectra of organo-sulfur compounds with varying sulfur strand length from 1 to 3. The NEXAFS spectra were taken in fluorescence and transmission mode.
		 
		 All of the spectra have been taken at the FCM beamline in the PTB laboratory at BESSY II using Si (111) crystals.
		 
		 All experimental setup details are described in the manuscript "Self-Absorption Correction of NEXAFS Spectra for Intermediate Sample Thicknesses applied to Organo-Sulfur Model Compounds".
		 	In this manuscript, the data have been analyzed regarding the self-absorption effect, except for the DMDS data because of a leakage of the respective cell.
		 The data from 2022 also appear in "NEXAFS spectra of model sulfide chains: implications for sulfur networks obtained from inverse vulcanization", yet without the self-absorption correction applied.
		 	In this manuscript, the spectroscopic signature of the organo-sulfur compounds was analyzed in detail.
related objects: https://doi.org/10.1039/D4JA00232F
		 https://doi.org/10.1039/D3CP02285D
creators:
  - given name:  Konstantin
    family name: Skudler
    ORCID:       https://orcid.org/0009-0003-3981-5709
    Affiliation: "Physikalisch-Technische Bundesanstalt (PTB), Berlin, Germany"
    PTB FB:      "Fachbereich 7.2 X-ray Metrology with Synchrotron Radiation"
  - given name:  Matthias
    family name: Müller
    ORCID:       https://orcid.org/0000-0003-0115-7854
    Affiliation: "Physikalisch-Technische Bundesanstalt (PTB), Berlin, Germany"
    PTB FB:      "Fachbereich 7.2 X-ray Metrology with Synchrotron Radiation"

funding:
  funder name:                  Deutsche Forschungsgemeinschaft / German Research Foundation (DFG)
  funding program:              DFG Priority Programme "Polymer-based Batteries" (SPP 2248)
  funding nr:                   CH 2376/2-1, MU 4632/1-1, WA 1687/12-1, MU 4632/1-2, SO 1213/17-2 and WA 1687/12-2
  project acronym:              
  project long title:           Novel Li-S batteries with dual redox couples: design, synthesis, in operando X-ray studies and theoretical modelling
  link to project homepage:     https://www.spp2248.uni-jena.de/
  funding acknowledgement text: We acknowledge funding by the German Research Foundation (DFG) through the Priority Programme “Polymer-based Batteries” (SPP 2248) under the projects CH 2376/2-1, MU 4632/1-1, WA 1687/12-1, MU 4632/1-2, SO 1213/17-2 and WA 1687/12-2.

license:        CC BY
keywords:       X-ray spectrometry, X-ray spectroscopy, NEXAFS, XAFS, organo-sulfur, sulfur strand length
classification: INSPEC A30 Atomic and molecular physics

description of the individual files:

The data files contain NEXAFS data for three different liquids (DPS = dipropyl sulfide; DPDS = dipropyl disulfide; DMTS = dimethyl trisulfide) in two different detection modes (fluorescence and transmission), varying fluorescence detection angles (60° and 90°) and different sample thicknesses:

"thick": about 3 mm; negligible transmission, saturated fluorescence self-absorption;
"intermediate": about 1 µm (molecule-dependent); detectable transmission, moderate fluorescence self-absorption.

All Spectra were taken at the Four Crystal Monochromator (FCM) beamline in PTB laboratory at BESSY II, using an energy-dispersive silicon drift detector (SDD) for the fluorescence spectra and a photodiode for the transmission spectra.

The results are sorted in the data files as follows:
"2022_NEXAFS_xxxxx.txt": intermediate and thick samples, only fluorescence measurement, fluorescence detection angle = 60°
"2024_NEXAFS_xxxxx.txt": only intermediate sample, fluorescence and transmission measurement, fluorescence detection angle = 90°     