READ ME File For 'X-ray absorption spectroscopy data'

Dataset DOI: 10.5258/SOTON/D3532

ReadMe Author: Connor Sherwin, University of Southampton ORCID ID 0000-0002-2710-5991

This dataset supports the thesis: 
THESIS TITLE: Operando X-ray studies of gas evolving and consuming catalysts
AWARDED BY: University of Southampton
DATE OF AWARD: 2024

Date of data collection: September 2024

Location of data collection: Diamond Light Source

Licence: CC-BY after an embargo period ending September 2027.

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DATA & FILE OVERVIEW
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This dataset contains:

NT35412-1: DAT files of the Raw experimental data measured at the Pt L3 edge, discussed in Chapter 3. This data was collected at B18 at Diamond Light Source

NT35671-1: DAT files of the raw experimental XAS data measured at the Ir L3 edge under "Raw Data exp 2" and at the Ru K edge under "Raw Data exp 1". This data is discussed in Chapters 4 and 5. This data was collected on B18 at Diamond Light Source. 

SP10915-1: DAT files of the raw experimental XAS data measured at the Ir L3 edge. This data is discussed in Chapters 4 and 5 and was collected on B18 at Diamond Light Source.

SP30590-1: DAT files of the raw experimental XAS data measured at the Ir L3 edge. This data is discussed in Chapter 5  and was collected on B18 at Diamond Light Source.

SP32881-1: DAT files of the raw experimental XES data measured at the Cu K edge. This data is discussed in Chapter 6 and was collected on the I20 beamline at Diamond Light Source. 

SP33009-1: DAT files of the raw experimental XAS data measured at the Ir L3 edge under "Raw Data exp 2" and at the Ru K edge under "Raw Data exp 1". This data is discussed in Chapters 4 and 5. This data was collected on B18 at Diamond Light Source.

SP35072-1: DAT files of the raw experimental XAS and XES data measured at the Cu K edge. This data is discussed in Chapter 6 and was collected on the I18 beamline at Diamond Light Source. 

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METHODOLOGICAL INFORMATION
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Description of methods used for collection/generation of data: 

The methods used to collect the data are published in C. Sherwin, V. Celorrio, U. Podbevsek, K. Rigg, T. Hodges, A. Ibraliu, A. J. Telfer, L. McLeod, A. Difilippo, E. C. Corbos, C. Zalitis, A. E. Russell, ChemCatChem 2024, n/a, e202400221.


Methods for processing the data: XAS data processing is discussed in the Experimental section of each relevant Chapter. 

Software- or Instrument-specific information needed to interpret the data, including software and hardware version numbers: Athena and Atemis which are part of the Demeter package: B. Ravel, M. Newville, J Synchrotron Radiat 2005, 12, 537–541.


Standards and calibration information, if appropriate: Calibration is discussed in the Experimental section of each Chapter.


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DATA-SPECIFIC INFORMATION - DAT Files
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Number of variables: 1

Number of cases/rows: 8

Variable list, defining any abbreviations, units of measure, codes or symbols used:

qexafs_energy	- Incident X-ray Energy in eV

time - Time in seconds

I0 - Absorbance from the I0 chamber in arbitrary units. 

It - Absorbance from the It chamber in arbitrary units.

IRef - Absorbance from the Iref chamber in arbitrary units.

lnI0It - Natural logarithm of Absorbance of I0 divided by It in arbitrary units.

lnItIref - Natural logarithm of Absorbance of It divided by Iref in arbitrary units.

FFI0 - Absorbance from the fluorescence detector in arbitrary units.

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