eData: the STFC Research Data Repository
Not a member yet
948 research outputs found
Sort by
Extension to Data for: The use of FLIM for characterising chromosomes and their structure in response to low-dose X-ray irradiation
No full textmore 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/959N
Dataset supporting the publication: "Vibrational spectroscopy and computational studies of cubane-1,4-dicarboxylic acid" published in Molecules (2026).
No full textThis 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.RB241003
Data for: The inner-shell ionization and fragmentation of selenophene at 120 eV
No full textThe 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.M.Bu., J.S., J.U., E.W., and T.W. are grateful to the EPSRC for support from EP/S028617/1, and to the University of Oxford for a Covid Rebuilding Research Momentum award. M.Bu. was additionally supported by an NSERC Discovery Grant, and T.W. is thankful to the EPSRC for studentship funding as well as to Jesus College, Oxford for a partial fee scholarship. J.U. thanks the States of Jersey for studentship funding. R.F. and F.A. gratefully acknowledge support from the Linac Coherent Light Source, SLAC National Accelerator Laboratory, which is supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-76SF00515. F.A. thanks the Alexander von Humboldt Foundation for their support. R.M. and J.W. thank the EPSRC (EP/R010609/1, EP/X027635/1) and the Leverhulme Trust (RPG-2021-257) for financial support. W.R. thanks the UK XFEL hub for physical sciences and the University of Southampton for studentship funding. C.-S.L., J.M., and M.Bro. gratefully acknowledge the support of EPSRC Programme Grant EP/V026690/1. D.R. was supported by the Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy under Grant No. DEFG02-86ER13491. P.B., A.H., and M.Bri. were supported by the National Science Foundation. J.N. acknowledges Academy of Finland funding via Project 331234. Y.K. acknowledges support from the Nikki-Saneyoshi (JGC-S) Scholarship Foundation, and M.F. acknowledges support from JSPS KAKENHI (20K05549)
STL files & pressure drop laboratory test videos for "Optimising a photon absorber using conformal cooling channels and additive manufacturing in copper"
No full textFolder contains .STL files in low and high resolution for:
_ Cylinders and wall thickness benchmark artefact.
_ Teardrop and Gyroids benchmark artefact.
_ Coil and Horizontal designs used in SLA transparent resin print
_ Coil and Horizontal designs used for Copper printing.
This dataset also include 2 videos showing:
_ Horizontal design pressure drop test
_Coil design pressure drop test
These datasets are detailed in the paper submitted to Journal of Synchrotron Radiation titled "Optimising a photon absorber using conformal cooling channels and additive manufacturing in copper
SORS spectra of preservation fluids through different glass-type containers
No full textSpatially Offset Raman Spectra of 10 different types of preservation fluids. The Raman spectra were collected using a handheld commercial SORS instrument (Resolve, Agilent Technologies, Oxfordshire, UK) through a historic jar (labelled 'JAR') and modern glass (labelled 'vial'). The labels of the mockup solution are the following (can be found in each file):
A) Glycerol 5% in water
B) Glycerol 35% in water
C) Glycerol 65% in water
D) Industrial methylated spirits (IMS) EtOH 95% MetOH 3% in water
E) EtOH 70% in water
F) EtOH 70%, MetOH 5% in water
G) EtOH 70%, MetOH 10% in water
H) Formaldehyde 4% in water
I) Formaldehyde 1% in water
J) Formaldehyde 1%, EtOH 70% in water
Four different datasets are provided consisting of the following:
1. SORS spectra pre-processed by external automatic routine (as described in the paper) (SORS-EXTERNAL PP-ALLTogheterdiffdaydifferentGLASS.csv)
2. SORS spectra internally pre-analysed with RESOLVE instrument (Agilent) (SORS-RESOVED PP-ALLTogheterdiffdaydifferentGLASS.csv)
3. Raw Zero spectra only (ZERO-ONLY-ALLTogheterdiffdaydifferentGLASS.cvs)
4. Raw Offset spectra only (OFFSET-ONLY-ALLTogheterdiffdaydifferentGLASS.csv
Training data, model, and results for "Computational tuning of the elastic properties of low- and high-entropy ultra-high temperature ceramics"
No full textThis 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
Time-resolved transient infrared spectra supporting the paper "Direct observation of two-channel photodissociation of carbon monoxide from the hemoglobin subunits" by Lepeshkevich et. al, Nature Communications, 2025
No full textThis dataset contains the time-resolved transient IR spectra supporting the paper "Direct observation of two-channel photodissociation of carbon monoxide from the hemoglobin subunits" by Lepeshkevich et. al, Nature Communications, 2025. The DOI and the page numbers for that paper are not available at the time this dataset was uploaded.
Refer to the "Read_Me.txt" 'notes' inside the zipped folder for further information.STFC App. 16130005, BRFFR Grant No. F19MS–009, NASB Program “Photonics and Electronics for Innovation 2021–2025” (Project 1.8
Tracking boron coordination change with temperature in a barium borosilicate glass melt by neutron diffraction
No full textGudrun input files and numerical data for the neutron structure factors SN(Q) and total correlation functions TN(r). Pertaining to the publication Alderman, O.L.G., Tracking boron coordination change with temperature in a barium borosilicate glass melt by neutron diffraction, Phys. Rev. Mater., 2025: Accepted. DOI: https://doi.org/10.1103/slv2-dtwz The file Run_summary.txt relates the filenames to the sample compositions in the publication, the temperatures at which they were measured and the cell material, as well as to the leading run numbers for each 'sample' in the Gudrun input files. Note that in the original upload the SN(Q) mint01 files suffered from rounding errors. This has been corrected herein, on 02/10/2025.RB231067
Low-frequency contributions in the radiative efficiencies of HFC-236fa, HFC-245fa and HFC-43-10mee over the 225 - 298 K temperature range
No full textHydrofluorocarbons (HFCs) are used as substitutes for ozone-depleting substances regulated under the Montreal Protocol. While having zero ozone depletion potential, HFCs strongly absorb infrared radiation, making them potent greenhouse gases. Vibrational modes associated with C--F stretching absorb strongly within the atmospheric window (750 --1250 cm-1), contributing substantially to radiative forcing. The low-frequency region (< 500 cm-1), which accounts for approximately 16% of the Earth’s thermal emission, has however remained largely unexplored mainly due to instrumental challenges. Here, we present the first experimental measurements of infrared (IR) absorption cross-sections in the 150--500~cm-1 range for HFC-236fa, HFC-245fa, and HFC-43-10mee - three industrially relevant compounds with high global warming potentials (GWPs). The spectra were recorded at the Rutherford Appleton Laboratory using a high-resolution Fourier-transform infrared (FTIR) spectrometer in the temperature range between 225 and 298 K at resolution of 0.25 cm-1. In addition, IR cross section spectra were simulated through quantum chemical (QC) calculations including a non-empirical treatment of anharmonic effects.
From the experimental results, we derived radiative efficiencies (REs) in the low frequency region of 0.001, 0.005, and 0.003 Wm-2 ppbv-1 for HFC-236fa, HFC-245fa, and HFC-43-10mee, respectively, and revised global warming potentials over 20-, 100-, and 500-year time horizons. Comparison with values reported in the WMO Ozone Assessment Report 2022 reveals minor differences for HFC-245fa and HFC-43-10mee, whereas HFC-236fa shows a significant overestimation, corresponding to a discrepancy of approximately 700 units in the 100-year GWP. On the other hand, our theoretical predictions reproduced the experimental spectra with average deviations below 5%, confirming the reliability of the computational approach even in the low-frequency region.
These findings highlight that small variations in the treatment of low-frequency absorptions can propagate into substantial contributions in climate metrics, particularly for long-lived compounds. Overall, this study provides a consistent experimental--theoretical framework for quantifying the radiative forcing of HFCs and reducing current uncertainties in the estimation of their climate-relevant parameters.
The dataset comprises:
(i) The corresponding raw transmission data of the HFCs measured by the spectrometer, for different sample pressures and temperatures.
(ii) The derived experimental absorption cross-section data.
The full details are in the associated paper to the data repository.NE/X004198/1
NE/X003558/
Simulation dataset for the paper "On the Prospect of Enhancing the Adhesion Strength at Metal−Organic Interfaces via Tensile Strain", ACS Applied Engineering Materials, 2025
No full textThis repository contains the:
* generated MD trajectories (MD-trajectories.zip)
* relevant settings for MD simulation (relevant-MD-settings.zip)
* instructions to extract relevant information from the MD trajectories (process-MD-trajectories.zip)
* raw data for the figures (data-for-figures.zip)
corresponding to the paper "On the Prospect of Enhancing the Adhesion Strength at Metal−Organic Interfaces via Tensile Strain", ACS Applied Engineering Materials, 2025.
Refer to the README.txt files within each folder for further information. The name of the folders and sub-folders for the MD trajectories are named to be self-explanatory.EP/P022189/2
EP/X035891/