eData: the STFC Research Data Repository
Welcome to eData, the digital archive that collects, preserves, and makes available research data produced or collected by STFC staff.
Departments in eData
Select a department to browse its collections.
Dataset supporting the publication: "Computational and spectroscopic characterisation of thianthrene" in Royal Society Open Science 2024.
This dataset supports the publication: Computational and spectroscopic characterisation of thianthrene, (Rachel H. Rushworth, Matei Pascariu, Mona Sarter and Stewart F. Parker, Royal Society Open Science (2024)). The dataset consists of a README file (README_Parker_Thianthrene_dataset.txt), two zip files: "A-Experimental_spectra", "B-CASTEP". and an image file: Thianthrene_Mode_at_862cm.jpg. The README describes the contents of the archive. A-Experimental_spectra.zip contains the DSC data and the infrared, Raman and inelastic neutron scattering spectra. B-CASTEP.zip contains the input and output files for the calculation of the complete unit cell and the C2v symmetry isolated molecule.
V2_3D dataset of the X-ray Computed Tomography and plugin graph results
V2: This dataset is an updated version of the previous Part 2/2 (http://dx.doi.org/10.5286/edata/901). This version includes updated Part 2.c graph outputs. Part 1/2: The first half of the dataset is composed of the Avizo plugin, which can be found in the DOI http://dx.doi.org/10.5286/edata/900 Part 2/2: This second half of the dataset is composed of the X-ray computed tomography data used in the study and their outputs. 2.a is composed of the XCT region of interest (ROI) showing the individual micro drilled holes, previously measured in the SEM. 2.b contains the isolated cube ROI used in the porosity analysis. 2.c contains the plugin graph outputs for each hole, when using the Avizo plugin. The XCT data in 2.a and 2.b is a subvolume of the full scan of an additive manufactured flexure containing a reference pin with micro drilled holes, measured in the scanning electron microscope (SEM). The scan settings included a voltage of 145 kV, filament current of 41 µA, number of projections of 1650 and a voxel size of 8.5 µm × 8.5 µm × 8.5 µm. After reconstruction, the scan was converted from 32 bit to 8-bit, aligned to the CAD and resampled, resulting in a voxel size change to 9.4 µm × 9.4 µm × 8.8 µm. Detailed use of the XCT scan dataset and resulting plugin graphs can be found in the study titled "Development of a modular system to provide confidence in porosity analysis of additively manufactured components using X-ray computed tomography".
Data Supporting Publication in Frontiers in Soft Matter - Simulating micelle self-assembly to assess potential for viscosity build in surfactant formulations
Data relating to the publication of the publication entitled "Simulating micelle self-assembly to assess potential for viscosity build in surfactant formulations" Summary of data available:  Nagg_data_repository.zip - contains the raw data for aggregation behaviour over time.  .agr files corresponding to figures 4, 5, 6, 7 and 8 in the published article. These .agr files can be used to plot the observed behaviours in Xmgrace. Each .agr file contains the raw data in the plots and this can be extracted for use in other plotting algorithms.  Example input files for DL_MESO required to complete simulations in the article  shape.zip - contains the raw data obtained for average shape metrics
Long-term Continuous Monitoring of Methane Emissions at an Oil and Gas Facility using a Multi-open-path Laser Dispersion Spectrometer
A method for methane emissions monitoring at industrial facility level was developed based on a high precision multi-open-path laser dispersion spectrometer. This dataset contains the methane path-averaged concentrations spatially distributed over the facility under study, together with local meteorology data. The dataset contains 3 months of continuous (24h/7d) measurements at an operational gas processing and distribution facility. Files are in the NetCDF format. Each files contains the same 8 variables: - TIME_STAMP_DAYS - The time stamp for each measurement expressed in Julian Days. - CH4_CONC_PPM - The path averaged methane concentration in ppm. - CH4_CONC_ERROR_PPM - The measurement random error on the path integrated methane concentration in ppm. - PRESS - The local atmospheric pressure in Torr. - TEMP - The local atmospheric temperature in K. - WIND_DIR_DEG - The local wind direction in degrees from true North. - WIND_MAG_M_S - The local wind velocity magnitude in m/s. - RETRO_ID - ID integer identifying the retro-reflector used for a particular open-path.
Datasets and figures exploring x-ray imaging performance analytically for manuscript titled: "X-ray detector requirements for laser-plasma accelerators"
Data used in each figure for the manuscript titled: "X-ray detector requirements for laser-plasma accelerators". Figure files are each self contained .py scripts requiring Python version 3.8.5+, and standard scientific libraries Numpy, Matplotlib and Scipy to execute the scripts. Relevant cross-section/spectral data is included for persistent plotting as well as analytical functions described in the manuscript.
Data Supporting - Simulating micelle self-assembly to assess potential for viscosity build in surfactant formulations
.agr files corresponding to figures 4, 5, 6, 7 and 8 in the published article. These .agr files can be used to plot the observed behaviours in Xmgrace. Each .agr file contains the raw data in the plots and this can be extracted for use in other plotting algorithms. .csv file containing the data presented in table 3 in the published article.
Access to the full 3D Brillouin zone with time resolution, using a new tool for pump-probe ARPES
Data presented in figures of manuscript "Access to the full 3D Brillouin zone with time resolution, using a new tool for pump-probe ARPES," also available as preprint at https://arxiv.org/abs/2309.11535 . Generated during Artemis commissioning beamtime 22325000, April-May 2021, using Fermiologics FeSuMa analyzer for pump-probe ARPES measurements on the Artemis Red Dragon 1-kHz beamline.
Outgassing Measurements for "Lightweighting large optomechanical structures in astronomy instrumentation utilising generative design and additive manufacturing"
Dataset contains raw text files from outgassing measurements of Wire-Arc Additive Manufactured (WAAM) samples presented in the conference paper "Lightweighting large optomechanical structures in astronomy instrumentation utilising generative design and additive manufacturing" (SPIE Optomechanical Engineering 2023) Files contain the pressure and temperature measurements used to calculate outgassing rates for the WAAM samples. For details of the analysis see the paper and the associated GitHub repository. README contains information on raw file format.
Demonstrations of fast approximate variable-width broadening
We have developed a fast approximate method of applying variable-width broadening to spectral data. This dataset contains demonstration scripts which generate the plots for a related academic manuscript. They also reproduce the parametrisation of polynomial fits to the relationship between the approximation error and the scale factor between broadening kernels used in the method. Some of the scripts use the implementation in the Euphonic library: to reproduce published results use Euphonic v1.3.0 - https://pace-neutrons.github.io/Euphonic/versions/v1.3.0.html - https://github.com/pace-neutrons/Euphonic/releases/tag/v1.3.0 Most of the scripts are written in Python. One Bash shell script is also included which needs to call the euphonic-powder-map program included in the Euphonic package. A Makefile is provided so that all plots can be generated with "make plots" using GNU Make. .yaml datafiles were derived from data in the Kyoto phonon database ("phonondb") under a CC-by license: the Phonopy calculation directories were downloaded and Phonopy was run with =--include-all= and =--nac= options to create .yaml files containing all the information needed by Euphonic.
SORS spectra of COVID-19 Vaccine
Spatially Offset Raman Spectra of 45 genuine covid-19 vaccines, and surrogates for potential and intercepted falsified vaccines . The Raman spectra were collected using a handheld commercial SORS instrument (Resolve, Agilent Technologies, Oxfordshire, UK)