cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15125/bath-00564
title: Dataset for "Scale-up effects in alkali-activated soil blocks"

description: Chemical characterisation, mechanical testing and physical data describing the manufacturing process and properties of alkali-activated soil blocks.
description: The experimental approach and methodology is fully described in the accompanying article "Scale-up effects in alkali-activated soil blocks" .
description: For XRD (Figs. 1, 3, 4):
Powder X-ray diffraction (XRD) patterns were taken with a Bruker D8 Advance diffractometer using Cu Kα (λ = 1.54060 Å) X-radiation using a step size of 0.02 °(2θ). For the precursor soil and act-120h samples, a different Bruker D8 Advance diffractometer was used with monochromatic CuKα (λ = 1.540598 Å) X-radiation and a step size of 0.016 °(2θ). Patterns were corrected for specimen height shift by calibrating to the most intense quartz reflection (101) at 26.6 °(2θ), and normalised to the most intense reflection in each respective pattern. Phase identification was done using Bruker EVA software.

For measuring specimen mass (Fig. 7):
The mass change behaviour of the block specimens was measured after curing, and after 7 days ageing time. Average values and standard deviations were calculated for ≥4 measurements for each series.

For measuring UCS (Fig. 10):
Unconfined compressive strength (UCS) testing was done at 7 ±1 days ageing time, using a TUN600 Universal Testing Machine. At least four block specimens were tested for each series. The frogs on both sides of each block specimen were filled in with a mix of Plaster of Paris and <1.18 mm sieved sand to create a level surface.
 
For measuring particle density (Fig. 11):
Particle density was measured by He gas displacement using a Micromeritics Accupyc 1330. Before measurement, powder samples were heated at 150°C under vacuum for 1 hour.
description: Further relevant documentation may be found in the following resources.

   Marsh, A., Heath, A., Reddy, B. V. V., Krishnamurthy, P. R., Evernden, M., Patureau, P., and Walker, P.,  2022.   Scale-up effects in alkali-activated soil blocks.    Proceedings of the Institution of Civil Engineers - Construction Materials, 175(3), 137-149.  Available from: https://doi.org/10.1680/jcoma.19.00102.
DOI: 10.13145/bacdive2038.20240510.9
title: Cupriavidus metallidurans (Goris et al. 2001) Vandamme and Coenye 2004

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-00567
title: Dataset for "EIT imaging of conductive mortars"

description: Data for the paper "EIT imaging of conductive mortars", which appears as chapter 8 of the thesis "EIT for void detection in conductive concrete". Three sets of electrical impedance tomography (EIT) imaging data are provided in the form of tabulated complex voltage measurements. The first two sets, corresponding to methods A and B in the paper, correspond to preliminary work the results of which are not shown in the paper but the data is provided for completeness. The third, corresponding to method C, includes all of the data that was collected, not all of which was used in the paper.
description: The data were collected according to the methods described in the included readme.txt file and the associated thesis. The equipment used was the KHU Mark 2.5 EIT machine in the Engineering Tomography Laboratory in the Department of Electronic and Electrical Engineering at the University of Bath.
description: Data consists entirely of tab-separated tables in .txt format, as generated by the KHU Mark 2.5 EIT device.
description: The files of primary interest are the scan data files (XScan.txt), the format of which is described in the included readme.txt file. Directory naming makes it clear which files correspond to what result in the paper. Log and projection files are also included.
description: Further relevant documentation may be found in the following resources.

   Davey, S.,  2021.   EIT for void detection in conductive concrete: (Alternative Format Thesis).     Thesis (PhD).    University of Bath.   Available from: https://researchportal.bath.ac.uk/en/studentTheses/eit-for-void-detection-in-conductive-concrete.
DOI: 10.13145/bacdive2040.20240510.9
title: Cupriavidus numazuensis (Kageyama et al. 2005) Martínez-Aguilar et al. 2013

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-00566
title: Dataset for "Salt bridge impact on global rigidity and thermostability in thermophilic citrate synthase"

description: A packaged software for use in salt bridge analysis in protein stability and rigidity. Reads in a hydrogenated and uniquely atomically numbered pdb file and provides constraint files "cov.in" "hbonds.in" and "hphobes.in" - for use with the FIRST softwares rigidity analysis suite - that correctly handle salt bridges and strong polar interactions within the structure.

Also included are the hydrogenated and formatted pdb files of a variety of thermophilic citrate synthase structures as used in the work for the publication "Salt bridge impact on global rigidity and thermostability in thermophilic citrate synthase" by this dataset's authors.
description: The .pdb files were taken from the RCSB PDB. The code files were written entirely in house unless otherwise commented and referenced within the code.
description: The .pdb files were hydrogenated with the web service Molprobity and renumbered by opening in a visualisation software such as Pymol or Avogadro and saving new unique atomic numbering, as Molprobity provides all new hydrogens with a serial number of 0.
DOI: 10.13145/bacdive2041.20240510.9
title: Cupriavidus gilardii (Coenye et al. 1999) Vandamme and Coenye 2004

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-00570
title: Dataset for "Understanding the resolution limit of Displacement Talbot Lithography"

description: Displacement Talbot lithography (DTL) is a new technique for patterning large areas with sub-micron periodic features with low cost. It has application in fields which cannot justify the cost of deep-UV photolithography such as plasmonics, photonic crystals, and metamaterials and competes with techniques such as nanoimprint and laser interference lithography. It is based on the interference of coherent light through a periodically patterned photomask. However, the factors affecting the resolution limit of the technique are unknown. Through computer simulations, we show the impact of the mask parameters on the size of the features that can be achieved and describe the separate figures of merit that should be optimised for successful patterning. Both amplitude and phase masks are considered for hexagonal and square arrays of openings on the mask. For large pitches, amplitude masks are shown to give the best resolution, whereas, for small pitches, phase masks are superior due to the shorter exposure time that is required. We also show how small changes in the mask pitch can dramatically affect the resolution achievable. As a result, this study provides important information for choosing new masks for DTL for targeted applications.

This dataset is the result of a modelling but also experimental investigation of the DTL resolution for a specific resist and wavelength. The data was acquired using a Hitachi S-4300 scanning electron microscope (SEM), and a MATLAB code.
description: Full details may be found in the associated paper.
description: Secondary electron images were captured using a Hitachi S-4300 scanning electron microscope (SEM). An accelerating voltage of 5 kV was used to collect the images. The statistical analysis was performed thanks to a image analysis software. The modelling has been performed thanks to a code in MATLAB.
description: Further relevant documentation may be found in the following resources.

   Chausse, P. J. P., Le Boulbar, E. D., Lis, S. D., and Shields, P. A.,  2019.   Understanding resolution limit of displacement Talbot lithography.    Optics Express, 27(5), 5918.  Available from: https://doi.org/10.1364/oe.27.005918.
DOI: 10.15125/bath-00571
title: Dataset for "3D Printed composite membranes with enhanced anti-fouling behaviour”

description: This dataset includes all the original data for this project including the design of the 3D membrane support, detailed methodology of membrane preparation and characterisation results, raw data of the filtration tests.
description: The PES selective layer was prepared by first dissolving 15 wt. % of granular PES in 85 wt. % DMAc at room temperature. The mixture was stirred using a roller mixer (SRT6D, Stuart Equipment) at 60 rpm for 48 hours until the PES was completely dissolved, resulting in a yellowish transparent solution. The polymer solution was left for at least 24 hours to release any air bubbles generated during mixing. Phase inversion was used to fabricate the selective layer by casting the polymer solution directly onto a clean glass plate using a casting knife with a gap height of 50 µm at approximately 30% relative humidity and room temperature (19 – 21 ͦ C). The glass plate with the cast film was immediately immersed in a coagulation bath of deionised water at room temperature to initiate the phase separation process. To remove any traces of DMAc, the membrane was then kept/stored in water for at least 3 days with the fresh water replaced every 24 hours. Fig. 2 in the manuscript summarises the procedure that has been used to prepare the wavy 3D composite membranes. An example of a 3D wavy support is shown in Fig 2a. A piece of PES selective layer with dimensions 7 × 7 cm was cut (Fig. 2b) after checking with a backlit LED light box to identify any damage or holes. An undamaged film was then placed over the 3D support and 250 mbar vacuum pressure (without water) was applied for 1 minute to adhere the selective layer over the 3D support. Then, vacuum filtration with pure water was applied for 30 minutes to increase adherence and stability of the selective layer over the 3D support (Fig. 2c), resulting in a wavy composite membrane (Fig. 2d). The same procedure was followed to make flat 3D composite membranes.
description: The instruments used included a scanning electron microscope, a digital microscope (VHX – 6000, Japan), a cross flow rig, 3D polyjet and casting machine.

The software used included OpenScad, Autodesk Inventor Professional 2016, and Labview.
description: Further relevant documentation may be found in the following resources.

   Al-Shimmery, A., Mazinani, S., Ji, J., Chew, Y. M.J., and Mattia, D.,  2019.   3D printed composite membranes with enhanced anti-fouling behaviour.    Journal of Membrane Science, 574, 76-85.   Available from: https://researchportal.bath.ac.uk/en/publications/3d-printed-composite-membranes-with-enhanced-anti-fouling-behavio.
DOI: 10.13145/bacdive2042.20240510.9
title: Cupriavidus campinensis (Goris et al. 2001) Vandamme and Coenye 2004

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive2043.20240510.9
title: Cupriavidus pauculus (Vandamme et al. 1999) Vandamme and Coenye 2004

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-00573
title: Data for "A comparison of the effects of initializing different thermosphere‐ionosphere model fields on storm time plasma density forecasts"

description: This dataset contains time-sequence data for modelling the thermosphere‐ionosphere system, used to test techniques for improving the accuracy of storm-time plasma density forecasts. The set includes data derived from observations during four periods in October and November 2003, two of which were normal runs and two were storm conditions, using the Thermosphere-Ionosphere-Electrodynamics General Circulation Model (TIEGCM). The remaining data sequences were derived by assimilating different sets of model fields from the storm-time data into the associated normal run data.
description: Full details of the methodology may be found in the 'Method' section of the associated paper.
description: The data files are in NetCDF format.
description: Further relevant documentation may be found in the following resources.

   Chartier, A. T., Jackson, D. R., and Mitchell, C. N.,  2013.   A comparison of the effects of initializing different thermosphere‐ionosphere model fields on storm time plasma density forecasts.    Journal of Geophysical Research: Space Physics, 118(11), 7329-7337.  Available from: https://doi.org/10.1002/2013ja019034.
DOI: 10.13145/bacdive2044.20240510.9
title: Cupriavidus taiwanensis (Chen et al. 2001) Vandamme and Coenye 2004

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-00576
title: DFT dataset: Impact of Anionic Vacancies on the Local and Electronic Structures of Iron-based Oxyfluoride Electrodes

description: This dataset contain the supporting density functional theory (DFT) data and analysis for the paper "Impact of Anionic Vacancies on the Local and Electronic Structures of Iron-based Oxyfluoride Electrodes".

It contains inputs and outputs for a series of DFT calculations on anion-substituted HTB-structured FeF3. All calculations were performed using VASP (Vienna Ab-initio Simulation Package).

The dataset includes a snakemake workflow for automated processing and plotting of projected densities-of-states and absorption coefficient data.
description: All DFT calculations were performed using VASP 5.4.4 (vasp.5.4.4.18Apr17-6-g9f103f2a35). Input files for each calculation are contained within this dataset.
description: The VASP output data have been parsed and collated using the `vasp_summary` script contained in the `vasppy` Python package.

This collated data is then used to plot the quantitative data included in the manuscript (absorption coefficients and projected densities of states).
 
The data parsing and analysis steps are described as a Snakemake workflow.

From the top level directory, the analysis workflow can be run from a *nix command prompt with
```
pip install -r requirements
snakemake clean
snakemake
```
 
Full details are given in the top-level `README.md` file
description: The dataset is downloadable as a gzipped tar file (.tgz). To extract the files run
```
tar -zxvf FeF3_DFT_data.tgz
```
 
To rerun the DFT calculations in this dataset the appropriate pseudopotentials are needed. These are not included in this dataset due to the VASP license conditions. Each calculation directory contains a corresponding `POTCAR.spec` file that specifies the pseudopotentials used. These calculations use pseudopotentials from the VASP 5.4 set.
 
The data analysis workflow has the following Python package requirements:

  - vasppy;
  - snakemake;
  - pymatgen.
DOI: 10.15125/bath-00577
title: 'On Fast Matrix Inversion' Cancellations Demonstration Worksheet

description: A Maple (2018) worksheet created to demonstrate cancellations found in the accompanying paper 'On Fast Matrix Inversion by Fast Matrix Multiplication', written by Zak Tonks and published on ArXiV. This worksheet also describes and demonstrates additional effects mentioned in the paper, such as the use of padding on the new object "Delta" in the fraction free case.
description: Worksheet written, run, and saved by Zak Tonks, November 2018 using Maple 2018.0.
description: Written and run using Maple 2018.0, running on a PC running Windows 10 Pro, i5-2500 processor 3.3GHz, 16GB RAM. Worksheet presented for viewing at least, but one should be able to run successfully in a few minutes on any processor at least as good. Licensed copy of Maple required to view, tested and verified working in earliest version Maple 2017, but may run in earlier versions as no particular packages used.
DOI: 10.15125/bath-00581
title: Dataset for "Graphite-protected CsPbBr3 Perovskite Photoanodes Functionalised With Water Oxidation Catalyst for Oxygen Evolution in Water"

description: Research data collected for the submitted article "Graphite protection layers enable halide perovskite based photoanodes for water splitting". Devices were fabricated via solution-based processes and characterised using electrochemistry, photochemistry and optoelectronic methods. The main characterisation techniques used are current-voltage curve measurements, AFM (atomic force microscopy) and SEM (scanning electron microscopy) imaging, XRD (X-ray diffraction), UV-Vis and electrochemical techniques, such as chronoamperometry and voltammetry.
description: Data have been all collected at University of Bath using electrochemistry, photochemistry and optoelectronic methods.
description: All details of fabrication and characterisation methods are available in the READ ME text file uploaded together with the zipped data.
DOI: 10.13145/bacdive2045.20240510.9
title: Cupriavidus respiraculi (Coenye et al. 2003) Vandamme and Coenye 2004

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-00579
title: Dataset for Hollow-fiber membrane technology: Characterization and proposed use as a potential mimic of skin vascularization towards the development of a novel skin absorption in vitro model

description: This dataset contains data collected using capillary bed bioreactor (CBB), a new method for pseudovascularisation of skin models. The data was collected by sampling the permeate that exited the fibres, and the amount of caffeine in the samples was measured using HPLC for the purpose of assessing permeability. By observing and analyzing the data we can conclude that the new bioreactor will be more physiologically accurate than the current model and can therefore potentially refine inputs to our mechanistic models for skin sensitisation, to give us more accurate predictions of adverse outcomes. The data is organised in an Excel spreadsheet with each tab relating to a specific figure in the paper.
description: Samples were taken every ten minutes for two hours, and in a second experiment every hour for 24 hours, and the concentration of caffeine was analyzed via HPLC (Agilent Technologies, 1260 Infinity Series). The concentration of caffeine was calculated directly comparing the area of the peaks measured via HPLC with the calibration curve obtained with caffeine standards of known concentration. The integration of the peaks was performed manually. A C18 column was used (Poroshell 120 EC-C18, 2.7 mm, 4.6 x 50 mm), and isocratic elution was chosen. The mobile phase was 75:25 acetonitrile: deionized water, and a UV-visible detector was employed (DAD Detector Signal (mAU) = 273/4 nm, Reference 360/80 nm). A calibration using caffeine solutions of known concentration was performed. The retention time of caffeine in the column used for this study was approximately 0.54 minutes.
description: Three independent experiments were conducted and and mean calculated in excel. Data presented with error bars representing the standard deviation
description: The equipment used for the collection of these data was a HPLC Agilent Technologies 1260 Infinity, with DAD Detector Signal (mAU) = 273 / 4 nm, Reference 360 / 80 nm. 1 ml of total sample was measured in HPLC. The residence time for caffeine was 0.54 min, and the eluent was 75:25 MeCN:DI water. The injections were 10 microlitres at a flow rate of 1.000ml/min.
DOI: 10.13145/bacdive2054.20240510.9
title: Lautropia mirabilis Gerner-Smidt et al. 1995

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-00583
title: Dataset for "Impact of the Crossrail tunnelling project on masonry buildings with shallow foundations"

description: Data supporting figures in the publication "Impact of the Crossrail tunnelling project on masonry buildings with shallow foundations". This dataset contains critical strain and modification factor values. The results have been obtained by applying the Limiting Tensile Strain Method (LTSM) and the Relative Stiffness Method (RSM).
description: The data have been obtained by using the Limiting Tensile Strain and Relative Stiffness Methods. For full details of the methodology used, please refer to the ‘Building damage assessment’ section of the associated paper.
description: The data is presented as .fig files in MATLAB Level 5 MAT-file format.
description: Further relevant documentation may be found in the following resources.

   DeJong, M. J., Giardina, G., Chalmers, B., Lazarus, D., Ashworth, D., and Mair, R. J.,  2019.   Impact of the Crossrail tunnelling project on masonry buildings with shallow foundations.    Proceedings of the ICE - Civil Engineering, 172(5), 402-416.   Available from: https://researchportal.bath.ac.uk/en/publications/impact-of-the-crossrail-tunnelling-project-on-masonry-buildings-w.
DOI: 10.15125/bath-00584
title: Dataset on experimental data available in the literature on "Medium chain carboxylic acids from complex organic feedstock by mixed culture fermentation"

description: This dataset was created as a compilation of experimental data in the literature on the production of medium chain carboxylic acids (MCCAs) by microbial mixed cultures (MMC) fermentation. The intention was to provide a dataset as comprehensive as possible that includes the majority of experimental results available in this research area to the best of our knowledge. The focus lied on MMC-based studies processing complex organic feedstock, yet selected studies were included on synthetic substrates. The relevant literature studies were collected and experimental results categorized according to bioreactor operation, i.e. batch, fed-batch and (semi-)continuous. Operational parameters, such as feedstock type, organic loading rate, temperature, etc., were extracted from information reported in studies and placed alongside product outcome in terms of MCCA production for each experiment. This dataset forms the backbone of the discussion and figure generation of the literature review "Medium chain carboxylic acids from complex organic feedstock by mixed culture fermentation" by V. De Groof, M. Coma, T. Arnot, D. Leak, A. Lanham. Published in MDPI Molecules: Special Issue "Chemicals from Food Supply Chain By-Products and Waste Streams" 2019.
description: The experimental data was collected through literature review. Studies were included that specifically target chain elongation in mixed microbial culture fermentation, but the scope was extended to include other studies that have noted chain elongation products as by-products from, for instance, volatile fatty acids (short chain carboxylic acids) or hydrogen production. Studies were selected via various research data bases based on topic relevance and key word combinations (e.g. "medium chain carboxylic acids", "medium chain fatty acids", "chain elongation in mixed cultures", ...) combined with authors' expertise in the research area and data availability.
description: Experimental values were copied from cited studies and converted to uniform units using conversion constants given in "Read me" tab. Where data was not available or not applicable for the particular experiment "NA" is placed. Experiments were ordered according to reactor operation style, and processed for generating Figures provided in the accompanying paper.
description: Comments provided in single spreadsheet cell provide further information regarding calculation or estimation method.