cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15125/bath-01210
title: Dataset for "Conductive polymer-coated 3D printed microneedles: biocompatible platforms for minimally invasive biosensing interfaces"

description: This dataset includes all the data presented and analyzed in the aforementioned paper, "Conductive polymer-coated 3D printed microneedles: biocompatible platforms for minimally invasive biosensing interfaces". These include: CAD designs, SEM and AFM micrographs, FTIR, Raman, and EDS spectra, water sessile drop images, DMA compression tests, ex vivo skin penetration bright-field microscopy images, cyclic voltammograms, four-point probe resistivity measurements, battery-LED system photographs, and cytotoxicity assay measurements.
description: The methodology can be found in the associated paper.
description: Equipment:

1. Formlabs form 3, FormWash and FormCure (FormLabs, USA);
2. Zepto Model 2 Diener Plasma Reactor (Diener Electronics, Germany);
3. iD7 attenuated total reflectance (ATR)-mode of a Nicolet™ iS5 FTIR spectrometer (Thermo Fisher Scientific, USA);
4. inVia™ confocal Raman microscope (Renishaw, UK);
5. Contact angle measurement system, OCA 25 (Data Physics, UK);
6. SU3900 scanning electron microscopy (SEM) instrument (Hitachi, Japan);
7. Jupiter XR (Oxford Instruments) atomic force microscope (AFM) was used in blueDrive™ Tapping Mode with AC160TS-R3 tips;
8. 10X-200X USB digital microscope with a 0.3-megapixel resolution (United Scope, Netherlands);
9. Jandel RM3000 (Jandel Engineering, UK);
10. µAutolab type II potentiostat/galvanostat (Metrohm, Switzerland);
11. Mettler Toledo DMA1 (Mettler Toledo, USA) dynamic mechanical analyser (DMA);
12. BMG FLUOstar Omega (BMG Labtech, UK) plate reader.

Software:

1. Excel and PowerPoint (v. 2016, Microsoft, USA);
2. Origin (v. 2022b, Electronic Arts);
3. Fiji-ImageJ, contact angle add-on, v.1.52 (National Institutes of Health, USA)
4. Spectragryph (v. 1.2, effemm2.de);
5. Nova (v. 2.1, Metrohm, Switzerland);
6. AZtec software package (Oxford Instruments, UK);
7. AutoCAD (Autodesk, USA);
8. Prism (v.9, GraphPad Software, USA).
description: Further relevant documentation may be found in the following resources.

   Keirouz, A., Mustafa, Y. L., Turner, J. G., Lay, E., Jungwirth, U., Marken, F., and Leese, H. S.,  2023.   Conductive Polymer‐Coated 3D Printed Microneedles: Biocompatible Platforms for Minimally Invasive Biosensing Interfaces.    Small, 19(14), 2206301.  Available from: https://doi.org/10.1002/smll.202206301.
DOI: 10.15125/bath-01211
title: Dataset for “Long-range lightning interferometry using coherency”

description: The dataset contains data used to investigate the long-range interferometric method. It comprises an illustration of the quantitative study of coherency, the simulation of the interferometric method with lightning raw data and filtered data.
description: Please see the associated paper for the accompanying methodology.
description: Further relevant documentation may be found in the following resources.

   Bai, X., and Füllekrug, M.,  2023.   Long-Range Lightning Interferometry Using Coherency.    Remote Sensing, 15(7), 1950.  Available from: https://doi.org/10.3390/rs15071950.
DOI: 10.13145/bacdive2552.20240510.9
title: Clostridium beijerinckii Donker 1926 emend. Keis et al. 2001

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-01213
title: Dataset for the results of fibrous plaster tests: Flexural and FTIR tests for moisture and fungal degradation samples

description: The data concerns the tests conducted to date concerning fibrous plaster material. The dataset consists of tests for fibrous plaster flexural tests and FTIR tests. Test samples were made and tested in the laboratories of the University of Bath. Flexural tests were conducted on rectangular samples which had been subjected to a range of moisture and fungal degradation. Hessian fibres within the flexural samples subjected to moisture and fungal treatments were further tested using FTIR and a peak ratios method was used to compare results with mechanical performance.
description: Flexural examples: Twelve specimens each of a variety of moisture and fungal related treatments. Rectangular specimens were tested in three point bending tests. Samples groups included specimens both with and without hessian fibres. 
FTIR: Hessian fibres were then taken from samples and twelve specimens were tested from one sample from each sample group of the flexural specimens subjected to a variety of moisture and fungal treatments.
description: Flexural: 50 kN capacity test rig, Instron 3366 Universal testing machine applying a central point load at a displacement rate of 0.5 mm/min until a 1.5 mm displacement was reached, with the rate then increasing to 5 mm/min until a total displacement of 10 mm. 
FTIR: A Perkin Elmer Frontier FTIR instrument with a diamond Attenuated Total Reflectance head was used for the scans. A Mercury-Cadmium-Telluride (MCT) detector cooled by liquid nitrogen was used for the mid-infrared sensitivity and provides a better response for the low levels of energy reaching the detector. The scan resolution was 4 cm-1 with a wave number range from 600 cm-1 to 4000 cm-1. 32 scans were completed for each specimen.
description: Data is available in Microsoft Excel spread sheets.
DOI: 10.13145/bacdive2554.20240510.9
title: Clostridium beijerinckii Donker 1926 emend. Keis et al. 2001

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive2559.20240510.9
title: Paraclostridium bifermentans subsp. bifermentans (Weinberg and Séguin 1918) Kutsuna et al. 2019

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-01219
title: Simulated Interferometric Synthetic Aperture Sonar (InSAS) Data of the SS Thistlegorm Wreck

description: The simulated InSAS dataset is based on a high-resolution 3D model of the SS Thistlegorm ship wreck, which has been supplemented by a textured seafloor to provide a scene spanning an area of 220 by 135 m. The simulated sonar is similar to the NATO Centre for Maritime Research and Experimentation (CMRE) 300 kHz MUSCLE system.
description: The data were generated using a point-based model, which sums the simulated aspect-dependent amplitude-weighted echoes from a set of points distributed across the surface of the 3D model. There are a total of 30 million facets in the 3D model, and these were decomposed into a cloud of almost 1 billion points. The points were randomly distributed with a mean density of 10 points per resolution cell and occlusions were resolved by ray-tracing. The data have been pulse-compressed and compensated for spherical spreading under the assumption of negligible attenuation.
description: There are 368 ping files. Each file contains a 72 by 13751 matrix of complex values corresponding to 2x36 array elements and 13751 time samples. The sampling parameters are contained in the metadata file. There are 10 bathymetry files containing ideal depth maps on a horizontal x-y grid. The first one contains depths to the uppermost surfaces in the scene. The others contain depths at subsequent levels of layover. All files are in .mat format and can be read using Matlab or Python SciPy.
DOI: 10.13145/bacdive2563.20240510.9
title: Clostridium butyricum Prazmowski 1880

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-01222
title: Data supporting "Mix-and-match diols: Adjusting self-assembly of micellar phases in choline chloride eutectics"

description: The dataset contains SAXS and SANS data for the systems described in "Mix-and-match diols: Adjusting self-assembly of micellar phases in choline chloride eutectics" which has been corrected for instrumental parameters using standard procedures and had appropriate backgrounds subtracted. The datasets are shown as graphs in the paper, and were used in the fitting procedures described.
description: Small-angle neutron scattering (SANS) measurements were performed at STFC ISIS Neutron & Muon Source, under beamtime allocation RB1620126, on the time-of-flight diffractometer Larmor operating in conventional SANS mode, at 50°C in 1mm thick quartz Hellma cells. Data were collected over a range of 0.004 Å-1 ≤ Q ≤ 0.9 Å-1, using neutrons of wavelength 1.5 nm ≤ lambda ≤ 17 nm and a detector distance of 4 m. Samples for SANS were prepared on-site, in a concentration series above the measured CMC of C12TAB in ethaline, 2, 5, 10, and 20 wt.% of C12TAB, in two contrast sets, fully-protiated C12TAB in [d9-ChCl][d6-EG]2, and d34-C12TAB in fully-protiated ChCl:EG. Data were reduced using the standard protocols of the beamline to procure the scattered intensity in absolute scale, I(Q), vs. the momentum transfer vector, Q.  
Synchrotron small-angle X-ray scattering measurements were made on the instrument I22 at Diamond Light Source under beamtime allocation SM15194. Samples were placed into soda-glass capillaries with 10 µm wall thickness and path length of 1.5 mm. Operating at a power of 18 keV, SAXS measurements were taken using a Dectris Pilatus-2M detector over a Q-range of 0.007 Å-1 ≤ Q ≤ 0.6 Å-1. Samples were held at a temperature of 50°C to prevent crystallisation, using a water-recirculating brass block sample holder. Data were reduced using DAWN software and the standard protocols of the beamline to procure the scattered intensity in arbitrary scale, I(Q), vs. the momentum transfer vector, Q. Backgrounds, of which the most pertinent source was the Kapton beam window, were subtracted from the measured scattering to obtain reduced data
description: SANS data were reduced from the raw data using Mantid software using the standard beamline procedures on the Larmor instrument. SAXS data were reduced using DAWN software (Basham, M.; Filik, J.; Wharmby, M.T.; Chang, P.C.Y.; El Kassaby, B.; Gerring, M.; Aishima, J.; Levik, K.; Pulford, B.C.A.; Sikharulidze, I.; et al. Data Analysis WorkbeNch (DAWN). J. Synchrotron Radiat. 2015, 22, 853–858, doi:10.1107/S1600577515002283.) using the standard I22 beamline procedures.
description: SANS data is given in text files (.txt) in three columns which are Q, intensity, uncertainty in intensity. SAXS data is given in text files (.txt) in 6 columns which are Q, intensity, uncertainty in intensity, uncertainty in Q (set to 0 here), and two columns for slit smearing parameters which were not used in this work (thus the 5th column replicates values in column 1 and the last column is set to 1)
DOI: 10.15125/bath-01224
title: Dataset for Paper: Cellulose Acetate Microbeads for Controlled Delivery of Essential Micronutrients

description: The use of biodegradable materials to control the delivery of micronutrients to soil and plants has been explored, as it is an essential element in increasing agricultural yields. In this work, we developed a  novel and efficient way to prepare biodegradable cellulose acetate beads containing zinc for use as controlled release fertilizers. Experimental work covered includes particle sizing, SEM imagery and ICP-OES to determine zinc release rates from beads.

Data in this dataset will include excel files, 3D models, and imagery.
description: Data collection features data collected using optical microscopy, ICP-OES, soil characterization data, bead particle size analysis and metal characterization.
description: AvizoFire V8 for X-ray CT imagery. Microsoft excel for data analysis.
DOI: 10.13145/bacdive2566.20240510.9
title: Clostridium celatum Hauschild and Holdeman 1974

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive2567.20240510.9
title: Ruminiclostridium cellobioparum subsp. cellobioparum (Hungate 1944) Zhang et al. 2018

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-01225
title: Data set for "Case study of developing an affordable undergraduate observatory" and image of M51 galaxy

description: This data set contains the raw fits files needed to produce an astrophotograph of Galaxy M51 as shown in the associated paper. It includes bias frames, fark-frames, flat-frames, and exposures of M51 taken in LRGB filters. See individual file descriptions for LRGB wavelength ranges and fits file headers for exposure times etc.
description: The headers of the fits files have all the required information to allow processing in the usual fashion. See fits headers for details of exposure times, dates collected, UTC time, pixels size etc. See file meta-data for details of filter wavelength ranges.
description: Files were combined using the free software DeepSkyStacker (DSS): http://deepskystacker.free.fr/english/index.html See DSS tutorial and help pages for how to combine the light-files with the calibrations files. The resulting LRGB master images were then combined using GIMP and various colour stretches to priduce a pleasing image.
DOI: 10.15125/bath-01226
title: Data sets for "Structure of amorphous materials in the NASICON system Na_{1+x}Ti_2Si_xP_{3-x}O_{12}"

description: Data sets used to prepare Figures 3, 5 and 6 in the Journal of Physics: Condensed Matter article entitled "Structure of amorphous materials in the NASICON system Na_{1+x}Ti_2Si_xP_{3-x}O_{12}". The data sets refer to the glass structure for the compositions x = 0.8 and x = 1.0, as measured using neutron and x-ray diffraction. The diffraction results were combined with those from 29Si, 31P and 23Na solid-state nuclear magnetic resonance experiments to obtain a more complete picture of the atomic structure. NASICON is an acronym for sodium (Na) super-ionic conductor and NASICON materials are of interest as solid electrolytes and electrode materials for electrical storage energy devices. The crystalline phase can be prepared via the glass-ceramic route, leading to basic questions about the structure of the glass and how it evolves during the process of crystallisation.
description: The data sets were collected using the methods described in the published paper.
description: Figures 3, 5 and 6 were prepared using QtGrace (https://sourceforge.net/projects/qtgrace/). The data set corresponding to a plotted curve within an QtGrace file can be identified by clicking on that curve.
description: Further relevant documentation may be found in the following resources.

   Mendes Da Silva, R., Zeidler, A., Bradtmüller, H., Eckert, H., Fischer, H. E., Benmore, C. J., and Salmon, P. S.,  2023.   Structure of amorphous materials in the NASICON system Na 1+x Ti2Si x P 3−x O12.    Journal of Physics: Condensed Matter, 35(27), 274002.  Available from: https://doi.org/10.1088/1361-648x/acc8af.
DOI: 10.13145/bacdive2568.20240510.9
title: Clostridium cellulovorans Sleat et al. 1985

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-01229
title: Dataset for "Machine learning reaction barriers in low data regimes: a horizontal and diagonal transfer learning approach"

description: Machine learning (ML) has previously been used to predict density functional theory (DFT) free energy reaction barriers on a variety of different reactions from semi-empirical quantum mechanical (SQM) inputs. These models can require expensive dataset curation and can struggle with generalisability outside of the datasets immediate chemical space. One such approach that can drastically lower the number of required training points is transfer learning (TL).  We demonstrate that various TL techniques can be used to provide highly accurate results with a fraction of the training points required for standard ML, thus lowering the overall computational cost of barrier predictions. This dataset includes all the structural data in the form of Gaussian16 (Revision A.03 and C.01) output files for the Diels-Alder and [3+2] cycloaddition reactions used for this ML/TL analysis. This data archive also includes exemplar code for performing some standard ML from the manuscript.
description: Ground state reactant and transition state geometries for Diels-Alder reactions were built using Schrödinger’s R-Group Enumeration. R-groups were placed on various different positions of both dienes and dienophiles; the position depended upon the molecules in question. All structures were built in Gaussian16 (Revisions A.03 and C.01) and were conformationally searched using Schrödinger’s MacroModel (version 12.7). All structures were subsequently optimised using Gaussian16 (Revisions A.03 and C.01) using three different molecular modelling methods (AM1, PM3, and wB97X-D/def2-TZVP). A subset of the reactions were also optimised with DSD-PBEP86-D3(BJ)/def2-TZVP.
The same process was used for the [3+2] reactions however, these reactions were only optimised at the AM1 and wB97X-D/def2-TZVP levels of theory.
DOI: 10.15125/bath-01233
title: Dataset for "3D‐Printed Hollow Microneedle‐Lateral Flow Devices for Rapid Blood‐Free Detection of C‐Reactive Protein and Procalcitonin"

description: This dataset pertains to a study involving the use of 3D printed hollow microneedles (HMNs) for the detection of c-reactive protein and procalcitonin. It includes: 

- Chemical modification of the HMNs surface to enhance its ability to uptake fluids rapidly;
- the mechanical properties and skin penetration of both HMNs;
-  Characterizations' of the material, including FTIR, TGA and AFM;
- Cytotoxicity assessment of the HMNs;
- Uptake of CRP and PCT in solutions and detection using LFTs.

The data provides a suggestion towards the use of HMNs for the effective rapid diagnostics of inflammation markers.
description: Cytotoxicity: HMNs and 3D printed parts were tested against human dermal fibroblast cells and breast tumour cells. Samples were exposed to the cells and cell death was recorded over 24 hours. Alternatively, cell growth was recorded over 48 hours.

CRP and PCT detection: A spiked solution of relevant concentration was prepared. LFTs were placed within the HMNs. HMNs were placed within PBS.

Mechanical properties: HMNs were tested on a DMA up to 10 newtons. Data is proved in the form of excel document.

Skin Penetration: HMNs were placed on porcine skin and a known force was applied and the resultant skin pores were optically imaged. Data is in the form of images.

Wettability: Square samples were printed and treated with various treatments. The contact angle was taken over time to determine the effect. 

Raw data and data analysis can been found in the respective files.
description: The data is provided in MS Excel format.
DOI: 10.13145/bacdive2569.20240510.9
title: Enterocloster clostridioformis (Burri and Ankersmit 1906) Haas and Blanchard 2020

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive2572.20240510.9
title: Clostridium cochlearium (Douglas et al. 1919) Bergey et al. 1923

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-01237
title: Data set for "Surfactant induced gelation of TEMPO-oxidised cellulose nanofibril dispersions probed using small angle neutron scattering"

description: Small angle neutron scattering (SANS) and rheology data on TEMPO-oxidised cellulose gels containing four different surfactants. All of the surfactants had the same hydrophobic tail length but had different headgroups: hexaethylene glycol mono-n-dodecyl ether (C12EO6, non-ionic), sodium dodecyl sulphate (SDS, anionic), cocamidopropyl betaine (CapB, zwitterionic) and dodecyltrimethylammonium bromide (DTAB, cationic). Data from contrast variation SANS studies are included where deuterated versions of C12EO6 or SDS, or varied D₂O/H₂O ratio of the suspensions (with CapB), were used to focus only on the structural properties of OCNF or surfactant micelles in the suspensions.
description: Full details of the methodology may be found in the Materials and Methods section of the associated paper.
description: Each folder contains a "description of data.txt" file that describes how the data have been arranged and encoded. All files are in plain text formats and may be inspected with a text editor.
description: Further relevant documentation may be found in the following resources.

   Schmitt, J., Calabrese, V., da Silva, M. A., Hossain, K. M. Z., Li, P., Mahmoudi, N., Dalgliesh, R. M., Washington, A. L., Scott, J. L., and Edler, K. J.,  2023.   Surfactant induced gelation of TEMPO-oxidized cellulose nanofibril dispersions probed using small angle neutron scattering.    The Journal of Chemical Physics, 158(3).  Available from: https://doi.org/10.1063/5.0129276.
DOI: 10.13145/bacdive2573.20240510.9
title: Clostridium cochlearium (Douglas et al. 1919) Bergey et al. 1923

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive2574.20240510.9
title: Clostridium cochlearium (Douglas et al. 1919) Bergey et al. 1923

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-01238
title: Data sets for "Pressure dependent structure of amorphous magnesium aluminosilicates: The effect of replacing magnesia by alumina at the enstatite composition"

description: Data sets used to prepare Figures 1 and 3-18 in the Journal of Chemical Physics article entitled "Pressure dependent structure of amorphous magnesium aluminosilicates: The effect of replacing magnesia by alumina at the enstatite composition."  The data sets describe the effect on the structure of glassy (MgO)_{0.375}(Al_2O_3)_{0.125}(SiO_2)_{0.5} of increasing the pressure from ambient to 8.2 GPa.  They also describe the effect on the structure of releasing the pressure from 8.2 GPa and recovering the glass to ambient conditions.  The structure was measured using in situ high pressure neutron diffraction. The coordination environment of aluminium in the as-prepared and recovered material was also probed using solid state 27Al nuclear magnetic resonance spectroscopy.
description: The data sets were collected using the methods described in the published paper.
description: The data sets were analysed using the methods described in the published paper.
description: The figures were prepared using QtGrace (https://sourceforge.net/projects/qtgrace/). The data set corresponding to a plotted curve within an QtGrace file can be identified by clicking on that curve.