cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15125/bath-00460
title: Data for 'Fast Matrix Operations in Computer Algebra'

description: This data package contains Maple worksheets with code executing algorithms pertaining to fraction-free Bunch-Hopcroft matrix inversion. The worksheets also include timing procedures used to obtain a log-log plot to describe the experimental asymptotic behaviour of the run time of the new fraction free algorithm. The plot and corresponding raw data are also included in the package. More information about these algorithms is available from the corresponding papers, 'Fast Matrix Operations in Computer Algebra' and 'On Fast Matrix Inversion'.
description: The code was written at the University of Bath by Zak Tonks. "Fraction-Free Bunch-Hopcroft" is an adaptation of Bunch-Hopcroft matrix inversion as per references. The other algorithms used are as per references. Such code was written in Maple courtesy of Maplesoft.

The experimental timing data was obtained using code from the worksheets by Zak Tonks, in Maple 2016. The CodeTools package in Maple was used to obtain CPU times for computations.
description: The timing data were formatted in a log-log plot in Maple by Zak Tonks.
description: The experimentation was originally performed in Maple 2016, using the version of CodeTools packaged with it. The current worksheets were saved in Maple 2017. The specification of the computer used for experimentation is as follows:

  - Intel Micro ATX DQ67SW
  - Intel Core I5 -2500 3.33GHz
  - 16GB RAM
description: 'On Fast Matrix Inversion' is an extension paper detailing further developments on 'Fast Matrix Operations in Computer Algebra'. 'On Fast Matrix Inversion'...mw and 'Fast Matrix Operations...'...mw detail algorithms as per each paper respectively. In particular, a newer fraction-free Bunch-Hopcroft algorithm is presented in the former worksheet.

Original algorithm for "Strassen-Winograd" (referred to as Strassen in worksheets and Winograd in 'Fast-Matrix Operations in Computer Algebra') can be found at [3]. Original algorithm for "Bunch-Hopcroft" can be found at [2]. Original Strassen's algorithm at [1]. "Fraction-Free Bunch-Hopcroft" an adaptation of [2].

References:

[1] V. Strassen, “Gaussian Elimination is not Optimal,” Numer. Math., vol. 13, pp. 354–356, 1969.
[2] J. Bunch and J. Hopcroft, “Triangular factorization and inversion by fast matrix multiplication,” Mathematics of Computation, vol. 28, pp. 231–236, 1974.
[3] S. Winograd, “On multiplication of 2 x 2 matrices,” Linearalgebra and its applications, vol. 4, pp. 381–388, 1971.
DOI: 10.13145/bacdive1947.20240510.9
title: Burkholderia dolosa Vermis et al. 2004

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-00461
title: Dataset for "Energy dissipation in the inner surf zone: new insights from LiDAR-based roller geometry measurements"

description: This dataset includes the LiDAR surface elevation measurements from which wave and surface roller properties were extracted following the methodology described in the article "Energy dissipation in the inner surf zone: new insights from LiDAR-based roller geometry measurements", submitted to Journal of Geophysical Research: Oceans. The complete wave and roller dataset is provided along with all the data used to produce the Figures of the article.
description: The data was collected following the methodology described in Section 2.1 of the manuscript.
description: The methodology used to extract to wave and roller properties from the LiDAR dataset is described in Section 2.2 of the manuscript.
description: To read the data, a software capable of reading .mat files is required (e.g. MATLAB).
description: Further relevant documentation may be found in the following resources.

   Martins, K., Blenkinsopp, C., Deigaard, R., and Power, H. E.,  2018.   Energy dissipation in the inner surf zone: new insights from LiDAR-based roller geometry measurements.    Journal of Geophysical Research : Oceans, 123(5), 3386-3407.   Available from: https://researchportal.bath.ac.uk/en/publications/energy-dissipation-in-the-inner-surf-zone-new-insights-from-lidar.
DOI: 10.15125/bath-00463
title: Dataset for "Prospects for engineering thermoelectric properties in La1/3NbO3 ceramics revealed via atomic-level characterization and modelling"

description: This dataset contains data underlying results published in the paper "Prospects for engineering thermoelectric properties in La1/3NbO3 ceramics revealed via atomic-level characterization and modelling". It includes the images obtained from the experimental characterisation and the computer simulation datasets used to perform the molecular dynamics.
description: All simulations were run on ARCHER (UK), on 96 processors. For each arrangement of La, the system was simulated at 500K, 700K, 900K, 1100K and 1300K.
description: DigitalMicrograph DM3 files may be read using Gatan Microscopy Suite software, ImageJ (NIH) and EMAN2 (NCMI).

The LMP files are intended for use with LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator), available from Sandia National Laboratories. To re-run the simulations, in input.lmp, change "variable T equal" to the corresponding temperature in Kelvin. Once this simulation has finished, restart it by setting "variable Ep equal" and "variable Ev equal" to 0 in input.lmp, then rename new_data.lmp to data.lmp; also move flux.txt to a different location. This will restart the calculation, which is continuous as velocities will not be reset. A new flux.txt will be generated which can be appended to the previous flux.txt and analysed.
description: LNO_Data.zip contains the DigitalMicrograph images of the HRTEM (high-resolution transmission electron microscopy) component of the study. The four files provide EELS and HAADF images for 2 directions.

MD-calculations.zip contains molecular dynamics configurations for use with LAMMPS. The folders X20, X50 and X90 each represent a concentration of La in Sr1-xLa2x/3TiO3. For each concentration of La, there are three folders each representing an arrangement of La: lasr, lav and rand. In each of these folders, there are 2 files needed to run LAMMPS: input.lmp and data.lmp, compressed using GZIP.
DOI: 10.13145/bacdive1949.20240510.9
title: Burkholderia dolosa Vermis et al. 2004

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive1950.20240510.9
title: Burkholderia dolosa Vermis et al. 2004

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-00464
title: Dataset for Radio Science "Lower ionosphere effects on narrowband VLF transmission propagation: fast variabilities and frequency dependence"

description: The data are processed from electric field recordings from an array network and shows the disturbance on a VLF (very low frequency) transmission attributed to lower ionospheric electrical properties. 
The micro-second time resolution received transmission (filtered and frequency shifted to baseband) averaged across the receivers in the network are contained in a MatLab binary (.mat) file. The disturbance on the transmitted signal is obtained by comparing to a simulated transmission. The MatLab scripts to perform this processing are provided.
description: The array network and experiment details are described in the 2013 Journal of Geophysical Research: Atmospheres paper, ‘Mapping the radio sky with an interferometric network of low-frequency radio receivers’, by Mezentsev and Füllekrug (section 3).
description: The processing to obtain the VLF transmission disturbance is described in the 2018 Radio Science paper, ‘Lower ionosphere effects on narrowband VLF transmission propagation: fast variabilities and frequency dependence’, by Koh et al.
description: Further relevant documentation may be found in the following resources.

   Mezentsev, A., and Füllekrug, M.,  2013.   Mapping the radio sky with an interferometric network of low‐frequency radio receivers.    Journal of Geophysical Research: Atmospheres, 118(15), 8390-8398.  Available from: https://doi.org/10.1002/jgrd.50671.
DOI: 10.13145/bacdive1952.20240510.9
title: Burkholderia cenocepacia Vandamme et al. 2003

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-00466
title: Dataset for "The influence of swash-based reflection on surf zone hydrodynamics: a wave-by-wave approach"

description: This dataset includes the model data used in the paper "The influence of swash-based reflection on surf zone hydrodynamics: a wave-by-wave approach", published in Coastal Engineering, vol. 122, pp. 27–43. It contains the raw model data from the A6-mono, A7-mono and A6-01 wave tests used in the paper (surface elevation, pressure and horizontal and vertical velocity). The OpenFOAM setup files needed to recreate every wave test from the paper are also provided.
description: For details of the methodology used, see the corresponding paper: https://doi.org/10.1016/j.coastaleng.2017.01.006
description: Modelling was conducted using the computational fluid dynamics package OpenFOAM, v2.1.1 (https://www.openfoam.com/). The data are presented as MATLAB .mat files.
description: Further relevant documentation may be found in the following resources.

   Martins, K., Blenkinsopp, C. E., Almar, R., and Zang, J.,  2017.   The influence of swash-based reflection on surf zone hydrodynamics: a wave-by-wave approach.    Coastal Engineering, 122, 27-43.  Available from: https://doi.org/10.1016/j.coastaleng.2017.01.006.
DOI: 10.13145/bacdive1954.20240510.9
title: Paraburkholderia fungorum (Coenye et al. 2001) Sawana et al. 2015

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-00465
title: Dataset for "Energy or Carbon? Exploring the relative size of universal zero carbon and zero energy design spaces"

description: A new Standard Building Model (SBM) was developed in Matlab to simulate the construction and performance of multiple buildings in multiple global locations. Virtual materials objects, with embodied carbon and energy, and where applicable thermal resistance properties, were combined by SBM to create virtual building objects. These were then assessed under defined conditions (locations, number of occupants, infiltration levels, etc.) to generate SBM cases. The properties of the building objects, and the specifications of the assessment conditions were varied. The overall result was the generation of 24.7 million SBM cases.

The performance of each case was assessed in terms of both net carbon emissions and net energy demand (normalised to the internal floor area).
description: Multiple Standard Building Model (SBM) Building System Objects were generated in MATLAB. For simplicity, all SBM Building Objects are cuboid, but may be tall and thin, short and wide, or anything in between. Multiple Building Object dimensions were defined, and valid SBM outputs required a width : height ratio greater than 0.125. 
The Building Objects were modelled with different heat loss/gains characteristics, and in different locations. 
SBM generated 24.7 million Building System Object cases. Each case is assessed on the basis of both net carbon emissions and net energy demand. 
Each SBM case assessment output is generated with a unique 14 unit case code (MATLAB vector) whereby each unit value identifies a particular characteristic of the case in question (see Table 1) followed by the output value.
The output data are Microsoft Access Table (.mat) files. Each file contains two matrices (1,658,880 x 15). One matrix records the 14 unit case codes and the net carbon emissions outputs (labelled ZCBdata). The other matrix records the 14 unit case codes and the net energy demand outputs (labelled ZEBdata).

See also Data Explanation doc Table 1: SBM case code units, characteristics and values.
DOI: 10.15125/bath-00467
title: Dataset for "Efficient hematite photoanodes prepared by hydrochloric acid-treated solutions with amphiphilic graft copolymer"

description: Porous frameworks of iron oxide (Fe2O3) were prepared by templating with a hydrophobic-hydrophilic graft co-polymer which showed high generated photocurrents under sunlight equivalent illumination. This dataset contains the TEM (transmission electron microscopy) and SEM (scanning electron microscopy) images and raw infrared data.
description: Photocurrent Densities were calculated from generated potential under illumination (at 1 sun equivalent) measured with an Ivium potentiostat and using Ivium Technologies IviumSoft software Release 2.031. Further methodological details may be found in the Experimental Section of the associated manuscript.
description: Data was collected using the PhotoElectroChemical apparatus located in a research laboratory of Dr Salvador Eslava located in Dept of Chemical Engineering, University of Bath. Electron microscopy was conducted at the Microscopy and Analysis Suite, University of Bath.

An Ivium Compactstat pontentiostat with associated illumination apparatus and quartz sample cell were employed for photocurrent measurements.
description: Further relevant documentation may be found in the following resources.

   Park, M. S., Walsh, D., Zhang, J., Kim, J. H., and Eslava, S.,  2018.   Efficient hematite photoanodes prepared by hydrochloric acid-treated solutions with amphiphilic graft copolymer.    Journal of Power Sources, 404, 149-158.   Available from: https://researchportal.bath.ac.uk/en/publications/efficient-hematite-photoanodes-prepared-by-hydrochloric-acid-trea.
DOI: 10.13145/bacdive1955.20240510.9
title: Paraburkholderia caledonica (Coenye et al. 2001) Sawana et al. 2015

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-00468
title: Dataset for "Elevated production of the aromatic fragrance molecule, 2-phenylethanol, using Metschnikowia pulcherrima through both de novo and ex novo conversion in batch and continuous modes"

description: 2-phenylethanol (2PE) is a fragrance molecule predominantly used in perfumes and the food industry. It can be made from petrochemicals inexpensively, however, this is unsuitable for most food applications. Currently, the main method of production for the bio-derived compound is to extract the trace amounts found in rose petals, which is extremely costly. Potentially fermentation could provide an inexpensive, naturally sourced, alternative. In this investigation, 2PE was produced from the yeast Metschnikowia pulcherrima, optimised in flasks before scaling to 2L batch and continuous operation. 2PE can be produced in high titres under de novo process conditions with up to 1,500 mg/L achieved in a 2L stirred bioreactor. This is the highest reported de novo titre to date, and achieved through high sugar loadings coupled with low nitrogen conditions. The process successfully ran in continuous mode also, with a concentration of 650 mg/L of 2PE being maintained. The 2PE production was further increased by the ex-novo conversion of phenylalanine and semi-continuous solid phase extraction from the supernatant. Under optimal conditions 14,000 mg/L of 2PE was produced. The work presented here offers a novel route to naturally sourced 2PE through a scalable fermentation with a robust yeast highly suited to industrial biotechnology.

In this dataset the underlying data is presented including calibration curves. Files are named according to the figure that they are related to in the original paper.
description: This is detailed in the methods section of the accompanying paper.
description: This is detailed in the methods section of the accompanying paper.
description: The spreadsheets are in Excel (XML) format.
description: Further relevant documentation may be found in the following resources.

   Chantasuban, T., Santomauro, F., Gore‐Lloyd, D., Parsons, S., Henk, D., Scott, R. J., and Chuck, C.,  2018.   Elevated production of the aromatic fragrance molecule, 2‐phenylethanol, using Metschnikowia pulcherrima through both de novo and ex novo conversion in batch and continuous modes.    Journal of Chemical Technology & Biotechnology, 93(8), 2118-2130.  Available from: https://doi.org/10.1002/jctb.5597.
DOI: 10.15125/bath-00470
title: Dataset for 'Exploring effects of intermittent light upon visible light promoted water oxidations'

description: Visible light promoted photocatalytic water oxidations for potential solar fuel production have been studied widely, with many reports on optimization of reagent components. Here we report an exploration on the effects upon ongoing reactions of daylight equivalent light intensity illumination with regulated short dark periods of a few seconds duration as compared to standard continuous illumination. 

In addition raw XRD data of metal oxide catalysts used, an additional image of reaction flask and a movie file that shows a reaction flask under under cycling RGB LED illumination is given here.
description: Details of the methodology used to collect this data can be found in the associated manuscript, published in RSC Sustainable Energy and Fuels (DOI: 10.1039/C7SE00304H).
description: A movie file is provided that shows illumination of a reaction flask with light harvester and metal oxide catalyst, a cycling RGB led light source is used. Under red light the iron oxide catalyst and [Ru[bpy)3]2+ light harvester reflects the incoming light. Blue light is adsorbed as shown by the visible darkening of the stirred reaction mixture.
description: Further relevant documentation may be found in the following resources.

   Walsh, D., Patureau, P., Robertson, K., Reeksting, S., Lubben, A., Eslava, S., and Weller, M. T.,  2017.   Exploring effects of intermittent light upon visible light promoted water oxidations.    Sustainable Energy & Fuels, 1(10), 2101-2109.  Available from: https://doi.org/10.1039/c7se00304h.
DOI: 10.15125/bath-00471
title: Dataset for "TEMPO-oxidized cellulose nanofibrils; probing the mechanisms of gelation via Small Angle X-Ray Scattering"

description: These data are associated with the study of oxidized cellulose nanofibril (OCNF) suspensions upon concentration and salt. The set includes TEM (transmission electron microscopy) and cryo-TEM micrographs, rheology files, SAXS (small-angle X-ray scattering) data and SAXS fits.
description: Details concerning the methodology used for data collection may be found in the associated manuscript.
description: Regarding the rheology data, the .tri files may be opened with TA Instruments TRIOS software (http://www.tainstruments.com/support/software-downloads-support/downloads/).

Regarding the SAXS data, the .dat, .fit, and .rds files are all plain text and may be viewed in a text editor.
description: The data are arranged into folders according to the data collection method. Each contains an explanations.txt file describing how files have been named and how the data have been structured.
DOI: 10.13145/bacdive1956.20240510.9
title: Paraburkholderia graminis (Viallard et al. 1998) Sawana et al. 2015

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive1958.20240510.9
title: Paraburkholderia hospita (Goris et al. 2003) Sawana et al. 2015

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-00473
title: DFT dataset: X=(Li,Na,Ca,Mg,Al) Intercalation into (F/OH)-Substituted Anatase TiO2

description: This dataset contains inputs and outputs for a series of calculations considering the intercalation of Li, Na, Mg, Ca, and Al into F/OH-substituted anatase TiO2. These calculations were performed using VASP (Vienna Ab-initio Simulation Package).
description: The VASP output data has been parsed and collated using the `vasp_summary` script contained in the `vasppy` utility.
description: The TGZ archive may be decompressed using the tar and gzip utilities, or by most zip applications.

All DFT calculations were performed using VASP 5.4.4 (vasp.5.4.4.18Apr17-6-g9f103f2a35). 

To run the DFT calculations described in this dataset the corresponding pseudopotentials are needed. These are not contained in this dataset due to the VASP license conditions. Each calculation directory contains a `POTCAR.spec` file that specifies the pseudopotentials used.
description: Each VASP calculation directory contains the following files:
- `INCAR`: VASP master input file.
- `KPOINTS`: VASP k-point input file.
- `POSCAR`: VASP structure input file.
- `POTCAR.spec`: This specifies the pseudopotentials used.
- `OUTCAR`: VASP master output file.
- `vasprun.xml`: XML VASP output summary.
- `vaspmeta.yaml`: Additional metadata describing the calculation.
description: Further relevant documentation may be found in the following resources.

https://github.com/bjmorgan/vasppy
DOI: 10.15125/bath-00476
title: Dataset for "Understanding heat driven gelation of anionic cellulose nanofibrils: Combining Saturation Transfer Difference (STD) NMR, Small Angle X-ray Scattering (SAXS) and rheology"

description: This dataset contains the data underlying the figures in the paper "Understanding heat driven gelation of anionic cellulose nanofibrils: Combining Saturation Transfer Difference (STD) NMR, Small Angle X-ray Scattering (SAXS) and rheology". The data for figure 4 (SAXS) is given as four different data files: Figure 4(a) Oxidised cellulose nanofibrils (OCNF) at 25 °C and OCNF at 25°C after annealing at 80°C and Figure 4(b) cationic cellulose nanofibrils (CCNF) at 25 °C and CCNF at 25°C after annealing at 80°C as explained in the materials and methods of the main manuscript. In a similar fashion, the Fig. ESI3 and Fig. ESI6 files contain the data underlying figures 3 and 6 of the electronic supplementary information.
description: Data collection, materials and methods are listed in the associated manuscript.
description: Further relevant documentation may be found in the following resources.

   Calabrese, V., Muñoz-García, J. C., Schmitt, J., da Silva, M. A., Scott, J. L., Angulo, J., Khimyak, Y. Z., and Edler, K. J.,  2019.   Understanding heat driven gelation of anionic cellulose nanofibrils: Combining saturation transfer difference (STD) NMR, small angle X-ray scattering (SAXS) and rheology.    Journal of Colloid and Interface Science, 535, 205-213.  Available from: https://doi.org/10.1016/j.jcis.2018.09.085.