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.

Keywords:
differential neutron scattering cross section, deep eutectic solvent, indole
Subjects:
Chemical measurement

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, STFC

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 (EPSRC)
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. 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

Departments:

Faculty of Engineering & Design
Chemical Engineering

Faculty of Science
Chemistry

Research Centres & Institutes
Centre for Sustainable Chemical Technologies