# data[].attributes.annote
Galaxy RO Crate object containing the workflow and data with the reproduction of the results published in: R. H. Blackmore, M. E. Rivas, G. F. Tierney, K. M. H. .Mohammed, D. Decarolis, S. Hayama, F. Venturini, G. Held, R. Arrigo, M. Amboage, P. Hellier, E. W. Lynch, M. Amri, M. Casavola, T. Eralp Erden, P. Collier, P. P. Wells (2020) The electronic structure, surface properties, and in situ N2O decomposition of mechanochemically synthesised LaMnO3 DOI: 10.1039/d0cp00793e.
This RO is published as part of the research data submitted for the paper Facilitating Reproducibility in Catalysis Research with Managed Workflows and RO-Crates: A Galaxy Case Study, ChemCatChem, DOI: 10.1002/cctc.202401676.

# data[].attributes.annote
Appendix A. Supplementary data Word document (4MB)  Multimedia component 1. 

# data[].attributes.title
Supplementary Information Non-PGM Hollow Fibre-Based After-treatment for Emission Control under Real Diesel Engine Exhaust Gas Conditions

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Catalyst names, activity metrics, mass loadings, and other data, associated references from where the data was collected to generate Figure 18 and Figure 19 (PDF)

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Supporting Information Precious Metal Free Hydrogen Evolution Catalyst Design and Application

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Copies of coordinate files (in xyz format) for the calculated structure

# data[].attributes.title
 Athavan_AppliedPhysicsLetters2024  Copies of coordinate files (in xyz format) for the calculated structure

# data[].attributes.title
ChemCatChem Supporting Information Room Temperature Hydrogenation of CO2 Utilizing a Cooperative Phosphorus Pyridone-Based Iridium Complex

# data[].attributes.annote
MOLBUO : catena-[(Î¼-2,2-[ethane-1,2-diylbis(azanylylidenemethanylylidene)]bis[6-(2-methoxyethoxy)phenolato])-bis(Î¼-acetato)-cobalt(iii)-potassium diethyl ether solvate] Space Group: P 21/c (14), Cell: a 11.68910(10)Ã… b 11.76210(10)Ã… c 23.79800(10)Ã…, Î± 90Â° Î² 91.8510(10)Â° Î³ 90Â° 

# data[].attributes.title
CCDC 2311958: Experimental Crystal Structure Determination CSD Entry: MOLBUO

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Characterization data of catalysts (1D and 2D NMR spectra, infrared spectra, cyclic voltammetry spectra, and X-ray crystallography); polymerization kinetics; COPASI modeling details; and extrapolation of CO2 concentration data in PO (PDF)

# data[].attributes.title
Supporting Information Quantifying CO2 Insertion Equilibria For Low Pressure Propene Oxide and Carbon Dioxide Ring Opening Copolymerization Catalysts

# data[].attributes.annote
Characterization data of complexes (NMR, X-ray crystallography, magnetic moment, CV); polymerization data (NMR, MALDI-ToF, GPC chromatograms, DSC, TGA, Rheology, Tensile Testing); chemical recycling data (NMR, TGA-FTIR); and CheckCIF/PLATON report (PDF)

# data[].attributes.title
Supporting Information High Molar Mass Polycarbonates as Closed-Loop Recyclable Thermoplastics

# data[].attributes.annote
Galaxy RO Crate object containing the workflow and data with the reproduction of the results published in: Panchal, Monik, Callison, June, Skukauskas, Vainius, Gianolio, Diego, Cibin, Giannantonio, York, Andrew P E, Schuster, Manfred E, Hyde, Timothy I, Collier, Paul, Catlow, C Richard A, Gibson, Emma K (2021) Operando XAFS investigation on the effect of ash deposition on three-way catalyst used in gasoline particulate filters and the effect of the manufacturing process on the catalytic activity DOI: 10.1088/1361-648x/abfe16.
This RO is published as part of the research data submitted for the paper Facilitating Reproducibility in Catalysis Research with Managed Workflows and RO-Crates: A Galaxy Case Study, ChemCatChem, DOI: 10.1002/cctc.202401676.

# data[].attributes.title
Catalysts in gasoline particulate filters

# data[].attributes.annote
Galaxy RO Crate object containing the workflow and data with the reproduction of the results published in: Antonis M. Messinis, Stephen L. J. Luckham, Peter P. Wells, Diego Gianolio, Emma K. Gibson, Harry M. O’Brien, Hazel A. Sparkes, Sean A. Davis, June Callison, David Elorriaga, Oscar Hernandez-Fajardo & Robin B. Bedford (2019) The highly surprising behaviour of diphosphine ligands in iron-catalysed Negishi cross-coupling Nature Catalysis, 2019, 2, 123-133 DOI: 10.1038/s41929-018-0197-z.
This RO is published as part of the research data submitted for the paper Facilitating Reproducibility in Catalysis Research with Managed Workflows and RO-Crates: A Galaxy Case Study, ChemCatChem, DOI: 10.1002/cctc.202401676.

# data[].attributes.annote
Electronic Supplementary Material (ESI) for EES Catalysis.

# data[].attributes.title
Supporting Information Active and highly durable supported catalysts for proton exchange membrane electrolysers

# data[].attributes.annote
Spreadsheet detailing the calculation of Keq (XLSX)

# data[].attributes.annote
Further details on ZPE-corrected adsorption energies, surface energies, determining of rate constants, surface lateral interactions, electronic analysis (including density of states and crystal orbital Hamilton population), impact of the magnitude of CO adsorption energy, adlayer configurations, event frequency, pressure effects, apparent activation energy, and configurations used in cluster expansion model (PDF)

# data[].attributes.title
Supporting Information for Multiscale investigation of the mechanism and selectivity of CO 2 hydrogenation over Rh(111)

# data[].attributes.annote
Supplementary Material Supplementary materials- zip file

# data[].attributes.title
Supporting Information  A re-examination of claims of  aminoferroceneâ€“graphene-based  molecular magnets

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Galaxy RO Crate object containing the workflow and data with the reproduction of the results published in: George F. Tierney, Donato Decarolis, Norli Abdullah, Scott M. Rogers, Shusaku Hayama, Martha Briceno de Gutierrez, Alberto Villa, C. Richard A. Catlow, Paul Collier, Nikolaos Dimitratos and Peter P. Wells (2019) Extracting structural information of Au colloids at ultra-dilute concentrations: identification of growth during nanoparticle immobilization. Nanoscale Advances. V. 1. pp. 2546-2552. DOI: 10.1039/C9NA00159J.
This RO is published as part of the research data submitted for the paper Facilitating Reproducibility in Catalysis Research with Managed Workflows and RO-Crates: A Galaxy Case Study, ChemCatChem, DOI: 10.1002/cctc.202401676.

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Electronic Supplementary Material (ESI) for Chemical Science.

# data[].attributes.title
Supporting Information Water as a Co-catalyst in Aerobic Olefin Epoxidation Mediated by Ruthenium Oxo Complexes

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Galaxy RO Crate object containing the workflow and data with the reproduction of the results published in: R. H. Blackmore, M. E. Rivas, T. Eralp Erden, T. Dung Tran, H. R. Marchbank, D. Ozkaya, M. Briceno de Gutierrez, A. Wagland, P. Collier, P. P. Wells (2018). Understanding the mechanochemical synthesis of the perovskite LaMnO3 and its catalytic behaviour DOI: 10.1039/C9DT03590G.
This RO is published as part of the research data submitted for the paper Facilitating Reproducibility in Catalysis Research with Managed Workflows and RO-Crates: A Galaxy Case Study.

# data[].attributes.annote
These files are provided to complement the learning materials for managing RO-Crates in Galaxy.
The files included are:
A crystal structure file for performing a feff fit (1564889.cif).
A XAS spectra file to process and analyse (fes2_rt01_mar02.xmu).
A Galaxy workflow file to perform the process and analysis (Galaxy-Workflow-FeS2_Analysis.ga)
A Galaxy RO-Crate file which can be restored to see the processing and analysis directly.
The workflow and RO-Crate reproduce the EXAFS fitting example for athena and artemis as described by Bruce Ravel. Instead of using the FeS2.inp file in the original example, the workflow uses a crystal structure file (1564889.cif) from the Crystallography Open Database (COD).
This dataset is published as part of the research data submitted for the paper Facilitating Reproducibility in Catalysis Research with Managed Workflows and RO-Crates: A Galaxy Case Study, ChemCatChem, DOI: 10.1002/cctc.202401676.

# data[].attributes.title
Reproducing the FeS2 Example from the Demeter Tutorials

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Electronic Supplementary Material (ESI) for EES Catalysis.

# data[].attributes.title
Electronic Supporting Information (ESI) Structural Selectivity of Supported Pd Nanoparticles: Selective Ethanol Ammoxidation to Acetonitrile

# data[].attributes.annote
The following supporting information can be downloaded at: https://www.mdpi.com/article/10.3390/catal13121499/s1, Figure S1: (a) XRD patterns of spent catalysts 1 wt.% Feâ€“Ru 1:1/Al2O3 (COL) (in violet), 1 wt. % Feâ€“Ru 3:1/Al2O3 (COL) (in orange) and 1 wt.% Feâ€“Ru 3:1/Al2O3 (COL) (in light blue), compared with the pure Î³-Al2O3. (b) XRD patterns of spent catalysts, 1 wt.% Fe2O3/Al2O3 (IL) (in violet), 1 wt.% Feâ€“Ru 1:1/Al2O3 (IL) (in blue), 1 wt.% Feâ€“Ru 3:1/Al2O3 (IL) (in red) and 1 wt.% Feâ€“Ru 9:1/Al2O3 (IL) (in green), compared with the pure Î³-Al2O3.

# data[].attributes.title
SUPPORTING INFORMATION: Novel Ionic Liquid Synthesis of Bimetallic Feâ€“Ru Catalysts for  the Direct Hydrogenation of CO2 to Short Chain Hydrocarbons

# meta.provider.name
Physical Sciences Data Infrastructure (PSDI)

# meta.provider.description
The Physical Sciences Data Infrastructure (PSDI) is an integrated data infrastructure that directly supports researchers in the physical sciences in the UK to manage, transform and share their data led by the Science and Technology Facilities Council (STFC) and the University of Southampton. As part of this ecosystem, PSDI serves as an OPTIMADE provider to make some data sources available via OPTIMADE endpoints.