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.

ASTeC
Accelerator Science and Technology Centre
CLF
Central Laser Facility
Hartree Centre
The Hartree Centre
ISIS
ISIS Neutron and Muon Source
NQCC
National Quantum Computing Centre
PPD
Particle Physics Department
RAL Space
RAL Space
SCD
Scientific Computing Department
Technology
Technology Department
UKATC
United Kingdom Astronomy Technology Centre

Recent Submissions

Dynamic quantification of methane emissions at facility scale using laser tomography: demonstration of a farm deployment
(2026-03-31) Scheel, Kenneth; Vänskä, Elias; Weidmann, Damien; Ursin, Aku
Detecting and quantifying greenhouse gas (GHG) emissions is essential for understanding global GHG budgets, updating emission inventories, and evaluating climate change mitigation efforts. Most anthropogenic emissions occur at the scale of facilities, and emission distribution in time and space relates to facility operations. This paper presents a novel GHG monitoring technique for facility-scale, dynamic emission quantification under complex wind conditions, referred to as laser dispersion tomography (LDT), which integrates laser dispersion spectroscopy (LDS) with Bayesian inversion methods. It uses sequential multi-beam open-path LDS measurements and wind data to infer dynamic GHG concentration and source maps at facility scale. In this work, the use of LDT for monitoring methane emissions in agriculture is demonstrated by deploying it on an operational farm. For this aim, computational methods used in data analysis of LDT are also further developed. Particularly, we introduce spatial constraints to the tomographic reconstruction based on prior knowledge on potential source locations -- information often available in facility-scale GHG monitoring applications. We investigate numerically whether such constraints could improve the tolerance of LDT to misrepresentations induced by complex wind fields caused by building effects, and/or presence of interfering external emission sources, both highly likely to characterise a real-world farm environment. The results of numerical studies indicate that including spatial constraints reduces the uncertainty and improves the reliability of source quantification in such conditions, with one simulation case showing an average reduction in posterior uncertainty of 36.2%. In the experimental study, dynamic emission patterns caused by various operations in the farm, such as slurry and dry manure management, are well captured, both temporally and spatially. The results support the feasibility of LDT as a tool for robust quantification of GHG mass emission rates at farms, especially when the spatial constraining of sources is possible. Owing to the fine spatial and temporal resolution of LDT, we foresee its use in improving GHG emission inventories through fine parametrisation, and also its extension to other GHGs and other sectors contributing to global emissions.
Scripts for Benchmarking SASfit Hankel Transform Strategies
(2026) Huntley, Jessica; Protopapa, Letizia
This directory contains scripts for running benchmarks of the Hankel Transform strategies available in SASfit, for three different form factor functions: 'g_dab', 'broad_peak', and 'spheres'. The scripts are written in Python, and call functions from the SASfit package (https://github.com/SASfit/SASfit). To run the benchmarks, SASfit must be installed, and the environment variable $SASFIT_LOCATION set to the top level of the SASfit directory.
Data for PRAB ZG10216 'Modular quadrupole array capture line for plasma-accelerated electrons'
(2026-03-19) Muratori, Bruno; Angal-Kalinin, Deepa; Bainbridge, Alexander; Crone, Joe; Hill, Clive; Jones, James; Owen, Hywel; Pacey, Thomas; Saveliev, Yuri; Thompson, Neil; Symes, Daniel; Bourgeois, Nicolas; Finlay, Oliver
Simulation and engineering data to support publication PRAB ZG10216 'Modular quadrupole array capture line for plasma-accelerated electrons'
FusionKnowledge_CategorisedEntities
(2026-03-11) Loreti, Andrea; Chen, Kesi; George, Ruby; Firth, Robert; Agnello, Adriano; Tanaka, Shinnosuke
- Dataset Description This dataset contains categorised entities relevant to nuclear fusion energy. - Data Source Entities were extracted from 8358 scientific abstracts from journal articles related to nuclear fusion energy and associated metadata such as: authors, keywords, publication year and scholarly citation count. Data sources were identified by accessing the archive of scholarly publications at www.lens.org via dedicated API. We used Llama3.1 or Llama 3.3 by Meta, deployed on Amazon Web Services (AWS) equipped with 405 and 70 billion parameters, respectively (meta.llama3-1-405b-instruct-v1:0 and meta.llama3-3-70b-instruct-v1:0). - Data Structure and Size Data are in json format. Total size 55MB. - Intended Use This dataset is intended for: i) construction of a knowledge graph or ontology, ii) Named Entity Recognition (NER) experiments, iii) studies concerning natural language processing. - Reference arXiv:2504.07738 - License cc-by-4.0
Lightsheet collagen development data
(2026-02-18) Lees, Robert
Leica Image File with images of various dimensions show collagen
Leica Image File for data model development
(2026-02-13) Hirsch, Michael; Lees, Robert
A data set created with a Leica SP8 Digital Lightsheet microscope.
Dataset supporting the publication: "Vibrational spectroscopy and computational studies of cubane-1,4-dicarboxylic acid" published in Molecules (2026).
(2026) Parker, Stewart; Tellam, James; Youngs, Sarah
This dataset supports the publication: Vibrational spectroscopy and computational studies of cubane-1,4-dicarboxylic acid", (Stewart F. Parker, James P. Tellam and Sarah E. Youngs, Molecules(2026)). The dataset consists of this file (README_Parker_Cubane-DCA_dataset.txt), four zip files: "A-Cubane-DCA_Experimental_spectra.zip", "B-Cubane-DCA_CASTEP.zip", "C-Cubane-DCA_AbINS.zip", "D-Cubane-DCA_CASTEP_convergence.zip", "E-Cubane-DCA_NMR_data.zip" and an image file (Cubane-DCA_TOC.jpg). The README describes the contents of the archive. A-Cubane-DCA_Experimental_spectra.zip contains the solid-state infrared, Raman and inelastic neutron scattering spectra. B-Cubane-DCA_CASTEP.zip contains the input and output files for the CASTEP calculation (geometry and vibrational transition energies) of the complete unit cell of cubane-1,4-dicarboxylic acid at the experimental lattice parameters. It also includes input and output files for the CASTEP calculation (geometry and vibrational transition energies) of idealised cubane with octahedral symmetry in a cubic lattice. D-Cubane-DCA_CASTEP_convergence.zip contains a series of convergence tests. E-Cubane-DCA_NMR_data.zip contains 1H and 13C NMR spectra of the compound and its carboxylic acid deuterated (D2) isotopomer.
Extension to Data for: The use of FLIM for characterising chromosomes and their structure in response to low-dose X-ray irradiation
(2026-01-17) Botchway, Stanley
more files and extension to - https://doi.org/10.5286/edata/959 .In this repository are the raw and analysed data presented in the paper titled above. The experimental conditions are highlighted in the following published articles. 1. Botchway SW, Parker AW, Bisby RH, Crisostomo AG. Real-time cellular uptake of serotonin using fluorescence lifetime imaging with two-photon excitation. Microscopy Research and Technique [Internet]. 2008 [cited 2025 Sep 9];71(4):267–73. Available from: https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/jemt.20548 2. Ahmed A, Schoberer J, Cooke E, Botchway SW. Multicolor FRET-FLIM Microscopy to Analyze Multiprotein Interactions in Live Cells. Methods in molecular biology [Internet]. 2020 Dec 10 [cited 2025 Sep 9];287–301. Available from: https://link.springer.com/protocol/10.1007/978-1-0716-1126-5_16 3. Stubbs CD, Botchway SW, Slater SJ, Parker AW. The use of time-resolved fluorescence imaging in the study of protein kinase C localisation in cells. BMC Cell Biology [Internet]. 2005 Apr 26 [cited 2025 Sep 9];6(1). Available from: https://bmcmolcellbiol.biomedcentral.com/articles/10.1186/1471-2121-6-22 4. Estandarte AK, Botchway S, Lynch C, Yusuf M, Robinson I. The use of DAPI fluorescence lifetime imaging for investigating chromatin condensation in human chromosomes. Scientific Reports [Internet]. 2016 Aug 16 [cited 2025 Sep 9];6(1). Available from: https://www.nature.com/articles/srep31417 5. Berger SL, Phengchat R, Botchway SW, Yusuf M. Optimizing chromosome yield: a comparative analysis of harvesting, preparation and waste recovery methods. BioTechniques [Internet]. 2025 Jun 3 [cited 2025 Sep 9];77(5-6):245–56. Available from: https://www.tandfonline.com/doi/full/10.1080/07366205.2025.2536438?src=exp-la Note: this deposit continues: https://doi.org/10.5286/edata/959
Data for: The inner-shell ionization and fragmentation of selenophene at 120 eV
(2026-01-13) Walmsley, Tiffany; Allum, Felix; Harries, James; Kumagai, Yoshiaki; McManus, Joseph; Nagaya, Kiyonobu; Britton, Mathew; Brouard, Mark; Bucksbaum, Philip; Fushitani, Mizuho; Gabalski, Ian; Gejo, Tatsuo; Hockett, Paul; Howard, Andrew; Iwayama, Hiroshi; Kukk, Edwin; Lam, Chow-shing; Minns, Russell; Niozu, Akinobu; Nishimuro, Sekito; Niskanen, Johannes; Owada, Shigeki; Razmus, Weronika; Rolles, Daniel; Somper, James; Ueda, Kiyoshi; Unwin, James; Wada, Shin-ichi; Woodhouse, Joanne; Forbes, Ruaridh; Burt, Michael; Warne, Emily
The file in this repository (aq386.h5) is the data presented in the paper titled above. This study used time-of-flight velocity map ion imaging to measure the three-dimensional momentum distributions of ions produced following site-selective ionization of selenophene at the Se 3d orbitals. Covariance analysis was used to extract the relative abundances and recoil dynamics of over 50 fragmentation pathways, including two-body and many-body (3+) fragmentation channels of molecular polycations. The experimental conditions used in this study are the same as those described in the following published articles [https://iopscience.iop.org/article/10.1088/1361-6455/ad8799, https://doi.org/10.1039/D2CP03029B]. The data was recorded at the soft X-ray beamline (BL1) of the Spring-8 Compact Angstrom free electron Laser (SACLA) in Japan in December 2022 during the beamtime for proposal number 2022B8048. The data uploaded are constructed from the three delay-line layers of the RoentDek hexanode delay line detector used in the experiment. The data includes the following information (which can be viewed using a hdf5 viewer such as the online https://myhdf5.hdfgroup.org/): ‘delay_calibrated’, ‘delay_jitter’, ‘delay_motor’, ‘delay_offset’ – these parameters are for time-resolved pump probe measurements. However, this dataset is not time-resolved and so these values can be disregarded; ‘fel_intensity’, ‘fel_shutter’, fel_status’ – parameters defining the operation status of the free electron laser; ‘laser shutter’ – optical lasers were not used in this measurement and so this value can be disregarded; ‘nions’, ‘nlistpos’, ‘tagevent’, ‘tma_flag’ – parameters defining the count rate conditions of the experiment. ‘tagevent’ is the laser shot identifying number given to groups of ions produced within the same laser shot; ‘tof’, ‘xpos’, ‘ypos’ – the time-of-flight, x-position, and y-position of ions hitting the position-sensitive detector. These values are used to calculate the three-dimensional momentum information for each ion hitting the detector per laser shot.
Training data, model, and results for "Computational tuning of the elastic properties of low- and high-entropy ultra-high temperature ceramics"
(2025) Magorrian, Samuel; Stojanović, Ljiljana; Kabalan, Lara; Shkurti, Ardita; White, Richard; Thiemann, Fabian; Zólyomi, Viktor
This dataset contains: (i) training data, in plaintext xyz format, created via density functional theory simulations (ii) weights for resulting trained MACE-UHTC model (finetuned from MACE-MPA0 as a starting point) (iii) Results of simulations of the properties of group 4 and 5 transition metal rocksalt carbides using the trained model which are described in the forthcoming article “Computational tuning of the elastic properties of low- and high-entropy ultra-high temperature ceramics” If you use the model and/or any of the data, you must cite the associated preprint/article when available.