Dataset supporting "Neutron diffraction study of indole solvation in deep eutectic systems of choline chloride, malic acid, and water"
This dataset includes neutron diffraction data from samples of indole in choline chloride:malic acid deep eutectic solvent in the presence and absence of water which has been corrected for backgrounds and instrumental effects.
This dataset includes neutron diffraction data from samples of indole in choline chloride:malic acid deep eutectic solvent in the presence and absence of water. The data has been processed using the program Gudrun to remove background scattering and instrumental effects, (creating .mint01 files) so it is ready for use in data fitting. The text files contain a header describing the name of the sample, the experimenters, and then three columns: Q (x-axis), differential scattering cross section (y-axis), error in intensity.
Cite this dataset as:
Hammond, O.,
Atri, R.,
Bowron, D.,
Edler, K.,
2022.
Dataset supporting "Neutron diffraction study of indole solvation in deep eutectic systems of choline chloride, malic acid, and water".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-01138.
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Processed neutron diffraction data files supporting "Neutron diffraction study of indole solvation in deep eutectic systems of choline chloride, malic acid, and water"
Creators
Oliver Hammond
University of Bath; Stockholm University
Ria Atri
University of Bath
Daniel T Bowron
ISIS Neutron and Muon Source
Karen Edler
University of Bath
Contributors
University of Bath
Rights Holder
Documentation
Data collection method:
Solutions of indole in choline chloride:malic acid deep eutectic solvent were prepared using h- or d-choline chloride, and h- or d-malic acid. The solutions were loaded into TiZr cuvettes, sealed and attached to the sample changer at 25C. Neutron scattering data was collected using the NIMROD instrument at the ISIS Neutron and Muon Source, UK. The raw neutron diffraction data files are available from the ISIS Neutron and Muon Source Data Journal under the title "Denitrogenation of fuel oils using hydrated choline chloride:malic acid DES".
Data processing and preparation activities:
Raw data was processed to remove backgrounds and instrumental factors, to create the .mint01 files containing differential scattering cross-section against Q.
Technical details and requirements:
The Gudrun software (https://www.isis.stfc.ac.uk/Pages/Gudrun.aspx) was used to process the data.
Additional information:
The data are in three-column text files (x, y, error in y), with a 14 line header including sample and experimenter names.
Funders
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
EPSRC Centre for Doctoral Training in Sustainable Chemical Technologies
EP/L016354/1
Publication details
Publication date: 5 May 2022
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-01138
URL for this record: https://researchdata.bath.ac.uk/id/eprint/1138
Related papers and books
Hammond, O. S., Atri, R., Bowron, D. T., and Edler, K. J., 2022. Neutron Diffraction Study of Indole Solvation in Deep Eutectic Systems of Choline Chloride, Malic Acid, and Water. Chemistry – A European Journal, 28(41). Available from: https://doi.org/10.1002/chem.202200566.
Related datasets and code
Edler, K., Atri, R., Bowron, D., and Hammond, O., 2018. Denitrogenation of fuel oils using hydrated choline chloride:malic acid DES. STFC ISIS Neutron and Muon Source. Available from: https://doi.org/10.5286/ISIS.E.RB1720287.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Karen Edler
Faculty of Engineering & Design
Chemical Engineering
Faculty of Science
Chemistry
Research Centres & Institutes
Centre for Sustainable and Circular Technologies (CSCT)
