cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15125/bath-01148
title: Dataset for "Computational Modelling and Machine Learning Approaches Towards Understanding Asymmetric Catalytic Organic Reactions"

description: For several decades, chemical modelling methods such as density functional theory (DFT) have provided invaluable contributions to the understanding of asymmetric and catalytic reactions. However, machine learning (ML) models, once trained, could allow for much more rapid screening of chemical reactions. In the thesis associated with this dataset, research into two distinct approaches to understanding organic reactions - modelling and ML - are presented, including several examples of conventional modelling with DFT, as well as details of a new ML methodology that bridges the gap between semi-empirical quantum mechanical (SQM) methods and DFT. This repository contains Gaussian09 and Gaussian16 output files for all computed structures used in this work, as well as a document containing a complete list of all metrics, features, and hyperparameters for all computed ML models.
description: Structures were generated by conformational searching with Schrödinger's MacroModel (Version 11.3, 11.6, 12.7) and enumeration with Schrödinger’s R-Group Enumeration. These structures were optimised with Gaussian09 (Revision D.01) (performed at the University of Cambridge) and Gaussian16 (Revision A.03) (performed at the University of Bath) using several different molecular modelling methods. Additional analyses were performed with NCIPLOT. Machine learning models were built using the Scikit-learn and mlxtend python packages.
DOI: 10.15125/bath-01151
title: Dataset supporting "In situ X-ray reflectivity and GISAXS study of mesoporous silica films grown from sodium silicate solution precursors"

description: This dataset includes data relating to mesoporous silica films grown from sodium silicate solution precursors: dynamic light scattering (DLS) data for solutions containing cetrimonium bromide and sodium nitrate; small angle X-ray scattering (SAXS) data for films contain cetyltrimethylammonium bromide (CTAB), silica and polyethylenimine (PEI), and silica film; thermogravimetric analysis (TGA) data recording the decomposition of CTAB–PEI–silica in air with temperature; in-situ X-ray reflectivity (XRR) data, surface pressure data, and grazing incidence X-ray scattering (GISAXS) data for the interface between the solution (sodium silicate, CTAB, PEI) and air; and nitrogen sorption data.
description: Full details of the methodology can be found in the Experimental section of the associated paper.
description: The XRR data were normalised.
description: All the data are plotted in Igor Pro software, https://www.wavemetrics.com/.
description: SAXS data has three columns: Q (x axis), scattering intensity (y axis) and error for scattering intensity. GISAXS data are images. XRR data has three columns: Q as x axis, reflectivity (y axis) and error in y axis. Surface pressure data contains two columns: time and surface pressure.
description: Further relevant documentation may be found in the following resources.

   Di, A., Schmitt, J., Elstone, N., Arnold, T., and Edler, K. J.,  2022.   In situ X-ray reflectivity and GISAXS study of mesoporous silica films grown from sodium silicate solution precursors.    Microporous and Mesoporous Materials, 341, 112018.  Available from: https://doi.org/10.1016/j.micromeso.2022.112018.
DOI: 10.15125/bath-01152
title: Data and code for "Consolidated Amateur Radio Signal Reports as Indicators of Intense Sporadic E Layers"

description: This dataset supports a case study demonstrating the value and validity of using consolidated amateur (‘ham’) radio reception reports as indicators of the presence of intense ionospheric sporadic E (Es). It consists of MATLAB code for the processing and mapping of amateur radio signal report data according to this novel approach, as well as input, output and comparator data.
description: Full details of the methodology used may be found in the associated manuscript.
description: The code and data should be unzipped to the same directory. Data in MS Excel format include amateur radio reception data from WSPRNet, ionosonde data from seven sites (Chilton, Roquetes, Dourbes, Rome, Juliusruh, Pruhonice, Sopron), and Es in the 28 MHz, 50 MHz and 70 MHz bands. Spot list data for these three bands and data on the highest frequency vertically reflected are provided as MATLAB MAT-files. Output plots are provided as TIFF images and MP4 videos.
description: Further relevant documentation may be found in the following resources.

   Deacon, C., Mitchell, C., and Watson, R.,  2022.   Consolidated Amateur Radio Signal Reports as Indicators of Intense Sporadic E Layers.    Atmosphere, 13(6), 906.  Available from: https://doi.org/10.3390/atmos13060906.
DOI: 10.13145/bacdive2498.20240510.9
title: Desulfurispira natronophila Sorokin and Muyzer 2010

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-01155
title: Heat Transfer Calculations for "Engineering aspects of FlowNMR spectroscopy setups for online analysis of solution-phase processes"

description: To explore the importance of heat transfer in flow analytical systems a basic model was created from first principles. This model (detailed within the excel file) was used to generate temperature profiles along lengths of 1/16” or 1/32” polymer tubing, containing a range of different solvents, with solvents flowing through at 4 mL/min. These tubing materials are often used in analytical flow setups to transfer reaction mixtures between instruments and reaction vessels, where precipitation can cause blockages on mixture cooling it is important to ensure the mixture is effectively heated throughout the flow apparatus. The data produced showed that the temperature of a heated mixture can reduce by 50% (relative to ambient temperature), if flowed without thermal regulation. While passive insulation is not as effective as active thermal regulation, the data modelled illustrated its importance in preventing heat loss in areas which are not easily temperature regulated such as pump heads and unions. The excel spreadsheet was constructed and labelled such that different tubing materials, thickness, solvents, and temperatures could be modelled for a fixed length of straight tubing.
description: Full details of the methodology may be found in the supplementary information of the associated paper.
description: The interpretation and derivation of the model can be found in the associated thesis and paper.
description: Further relevant documentation may be found in the following resources.

   Saib, A., Bara-Estaún, A., Harper, O. J., Berry, D. B. G., Thomlinson, I. A., Broomfield-Tagg, R., Lowe, J. P., Lyall, C. L., and Hintermair, U.,  2021.   Engineering aspects of FlowNMR spectroscopy setups for online analysis of solution-phase processes.    Reaction Chemistry & Engineering, 6(9), 1548-1573.  Available from: https://doi.org/10.1039/d1re00217a.
DOI: 10.15125/bath-01158
title: Dataset for "A study of public understanding of and response to climate change in the South of England"

description: The thesis "A study of public understanding of and response to climate change in the South of England" reports the results of a postal survey questionnaire designed to determine the range and salience of influences on understanding of, and behavioural responses to, climate change within a representative population. The questionnaire comprised 8 pages of quantitative and qualitative questions grouped into four sections: General environmental concerns and experiences; Awareness, knowledge, attitudes, and behaviour in relation to climate change; Environmental values, worldview and actions; and Demographic measures. This dataset contains the chi-square results for question 24 (attitudes to climate change) and question 26 (motivations for impact-orientated environmental actions) from this survey, corresponding to appendices 5.4 and 5.5 of the thesis, respectively.
description: Full details of the questionnaire design, sampling procedures, and data input and analysis procedures may be found in section 3.4.2 of the associated thesis.
description: The data is provided in MS Excel 2003 (binary) format.
description: Further relevant documentation may be found in the following resources.

   Whitmarsh, L. E.,  2005.   A study of public understanding of and response to climate change in the south of England.     Thesis (PhD).    University of Bath.   Available from: https://researchportal.bath.ac.uk/en/studentTheses/a-study-of-public-understanding-of-and-response-to-climate-change.
DOI: 10.13145/bacdive2499.20240510.9
title: Clostridium polyendosporum (Duda et al. 1996) Rainey et al. 2016

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-01159
title: Dataset for "Higher Level Techniques for the Artistic Rendering of Images and Video"

description: This dataset contains images and videos demonstrating several Artistic Rendering algorithms presented in the thesis "Higher Level Techniques for the Artistic Rendering of Images and Video". In contrast to techniques that consider only a small image region local to each rendering stroke, or only the current and preceding frame in a video, these algorithms use a higher spatio-temporal level of analysis to broaden the range of potential rendering styles, enhance temporal coherence in animations, and improve the aesthetic quality of renderings.

The images in the dataset are high resolution versions of paintings presented in the thesis (chapters 3 and 4). The videos exhibit various renderings or source footage for the ‘ballet’, ‘basketball’, ‘bounce’, ‘contraption’, ‘cricket’, ‘metronome’, ‘poohbear’, ‘sheep’, ‘spheres’, ‘stairs’, ‘volley’, ‘wand’, and ‘wave’ video sequences (chapters 6 to 8).
description: Full details of the algorithms used to render the images and video footage can be found in the associated thesis.
description: The files listed with the ‘wave’ prefix in Appendix C of the thesis were given the prefix ‘bearwave’ on the accompanying DVD-ROM. These have been renamed in this dataset to match the names given in the thesis. The ‘papers’ directory from the DVD-ROM is not included in this dataset.
description: The images are primarily in Tagged Image File Format (TIFF), with one file in PDF. The videos are primarily in Audio Video Interleave (AVI) format, with two in MPEG video format.
description: Further relevant documentation may be found in the following resources.

   Collomosse, J. P.,  2004.   Higher level techniques for the artistic rendering of images and video.     Thesis (PhD).    University of Bath.   Available from: https://researchportal.bath.ac.uk/en/studentTheses/higher-level-techniques-for-the-artistic-rendering-of-images-and-.
DOI: 10.13145/bacdive2501.20240510.9
title: Lactonifactor longoviformis Clavel et al. 2007

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-01161
title: Dataset for "Deep learning based  robot cognitive architecture for collaborative assembly tasks"

description: Dataset used for training action recognition method and task status prediction method for use in human-robot collaborative assembly scenario. Inertial measurement unit and skeleton tracking data included while users perform assembly tasks and gestures. Dataset has two parts; 1) human action recognition where sensor data is recorded along with ground truth of action being performed at that time 2) task status prediction where sensor data is recorded along with how long until each action in the task is completed.
description: The methodology can be found in the associated publication.
description: [Corrigendum 2023-10-09] An error during the recording process has led to data from the arm sensor being triplicated. This can be seen in the IMU data where columns 3–8, 9–14 and 15–20 in the files in har_training_data.zip are identical, as are columns 2–7, 8–13 and 14–19 in the IMU files in status_prediction_training_data.zip. Different recognition results may therefore be achieved when using the methods detailed in the associated publication on new data, though the underlying methods should not need modification. The authors apologise for this oversight.
description: Further relevant documentation may be found in the following resources.

   Male, J., and Martinez-Hernandez, U.,  2023.   Deep learning based robot cognitive architecture for collaborative assembly tasks.    Robotics and Computer-Integrated Manufacturing, 83, 102572.  Available from: https://doi.org/10.1016/j.rcim.2023.102572.
DOI: 10.13145/bacdive2503.20240510.9
title: Natronincola ferrireducens Zavarzina et al. 2009

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-01162
title: Dataset for Quantifying CPT cone factors in clays derived from weathered mudstone

description: This dataset contains data from a ground investigation in weathered, stiff, fissured clays of the Lias Group. In the paper, "Quantifying CPT cone factors in clays derived from weathered mudstone", these data are used to evaluate the performance of cone penetration test (CPT) profiles for predicting the undrained shear strength of these clays.

The dataset consists of a table including 94 pairs of corrected CPT cone factors (N_{kt,UU}), derived from a one-to-one comparison of 94 pairs of triaxial shear strength data from unconsolidated, undrained triaxial tests and CPT cone tip resistance data from equivalent depths.
description: This data was collected as part of a commercial ground investigation by multiple contractors in Oxfordshire, UK. The data was provided by HS2 Ltd in the AGS4 Data Format. Full details of the methodology may be found in the "Materials and method" section of the associated paper.
description: The table is presented as a plain text CSV file. The first row contains headers, some of which are defined in the AGS4 Data Format; the second row identifies the units used.
description: Further relevant documentation may be found in the following resources.

   Briggs, K. M., Trinidad González, Y., Powrie, W., Butler, S., and Sartain, N.,  2023.   Quantifying CPT cone factors in clays derived from weathered mudstone.    Quarterly Journal of Engineering Geology and Hydrogeology, 57(1).  Available from: https://doi.org/10.1144/qjegh2023-014.
DOI: 10.15125/bath-01163
title: Supplementary materials for "Exercising body but not mind: A qualitative exploration of attitudes to combining physical activity and mindfulness practice for mental health promotion"

description: Supplementary materials for a study of the attitudes of a UK-wide sample of university students towards combining physical activity and mindfulness practice in order to maintain good mental health. Recruitment of participants was conducted over social media (Twitter). The materials in this set include the recruitment flyer, screening survey content, interview schedule and full interview transcripts. The set also includes full ethics documentation (available on request).

This study is part of a doctoral research project aiming to investigate the potential of combining physical activity and mindfulness practice for maintaining good mental health, and to create a digital intervention supporting people with their combined practice.
DOI: 10.13145/bacdive2504.20240510.9
title: Natronincola peptidivorans Zhilina et al. 2009

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15468/dl.wntyrk
title: Occurrence Download

description: A dataset containing 0 records in GBIF matching the query:
SELECT PRINTF('%04d-%02d', "year", "month") AS yearMonth, decimalLatitude AS lat, decimalLongitude AS lon, family, familyKey, genus, genusKey, species, speciesKey, iucnRedListCategory, basisOfRecord FROM occurrence WHERE iucnRedListCategory IN ('NT','VU','EN','CR','EW','EX','LC') AND occurrenceStatus = 'PRESENT' AND countryCode = 'ES' AND "year" &gt;= 1980 AND classKey = 358 AND hasCoordinate = TRUE AND (coordinateUncertaintyInMeters &lt;= 1000 OR coordinateUncertaintyInMeters IS NULL) AND speciesKey IS NOT NULL AND NOT ARRAY_CONTAINS(issue, 'ZERO_COORDINATE') AND NOT ARRAY_CONTAINS(issue, 'COORDINATE_OUT_OF_RANGE') AND NOT ARRAY_CONTAINS(issue, 'COORDINATE_INVALID') AND NOT ARRAY_CONTAINS(issue, 'COUNTRY_COORDINATE_MISMATCH') AND "month" IS NOT NULL AND basisOfRecord IN ('HUMAN_OBSERVATION','MACHINE_OBSERVATION','MATERIAL_CITATION','OBSERVATION','OCCURRENCE') GROUP BY yearMonth, lat, lon, familyKey, family, genusKey, genus, speciesKey, species, iucnRedListCategory, basisOfRecord

 The dataset's 0 records were derived from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0022775-240906103802322/datasets/export for details.
DOI: 10.15125/bath-01164
title: Data set for Optimisation and Experimental Validation of Near-Isotropic 3D Ordered Star Cell Auxetic Structures

description: This data set is a compilation of the information needed to re-create the findings in the study "Optimisation and Experimental Validation of Near-Isotropic 3D Ordered Star Cell Auxetic Structures". The file contains images and Ncorr files for the image analysis of the physical tests and Ansys and data files to run the FEA models for as tested cells, isotropy analysis and the optimisation and setup of the individual cells. The four parts of the data set are:

1) the images and n_corr session data used to assess the Poisson's ratio of the samples with image analysis;
2) the Finite Element models used during the optimisation of the base cells in various stages, with infinite simulation boundary conditions and the output values;
3) the flat angle form of the Finite Element models to allow re-creation of the isotropy tests for each lattice;
4) the as-tested FEA models to allow re-creation of the validation simulations for the physical testing process.
description: The four sections of the data have separate methodology:

- The as-tested FEA are 3D models close to the physical test samples loaded with fixed boundary conditions to emulate the way the cells were loaded during testing and allow direct comparison.
- The isotropy study is a global level cell model for each type of lattice, with a variable loading and boundary vector.
- The optimisation study has the infinite grid simulation boundary conditions and includes the optimisation methods. Also included are the cell models based on literature which were not optimised in this study but were studied in comparison. The numerical methods and data that it produced are also included.
- The images and Ncorr files used to assess them are also included to replicate physical testing.

More details can be found in the paper itself.
description: The files require Matlab R2020b with Ncorr (https://ncorr.com/) and Ansys Workbench 2021R2.
description: Further relevant documentation may be found in the following resources.

   Rogers, B. A., Valentine, M. D.A., Lunt, A. J.G., Pegg, E. C., and Dhokia, V.,  2023.   Optimization and experimental validation of 3D near-isotropic auxetic structures.    Materials & Design, 229, 111844.  Available from: https://doi.org/10.1016/j.matdes.2023.111844.
DOI: 10.13145/bacdive2505.20240510.9
title: Oxobacter pfennigii (Krumholz and Bryant 1985) Collins et al. 1994

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-01167
title: Dataset for "Low electronic conductivity of Li₇La₃Zr₂O₁₂ solid electrolytes from first principles"

description: This dataset contains the computational data and analysis for the paper "Low electronic conductivity of Li₇La₃Zr₂O₁₂ solid electrolytes from first principles". It includes input and output files for the DFT calculations, performed using VASP, and lightweight analysis scripts used to produce CSV files used to plot the figures in the associated publication.
description: All data included in this dataset has been generated using the VASP DFT code. The methodology can be found in the associated paper.
description: Further relevant documentation may be found in the following resources.

   Squires, A. G., Davies, D. W., Kim, S., Scanlon, D. O., Walsh, A., and Morgan, B. J.,  2022.   Low electronic conductivity of Li₇La₃Zr₂O₁₂ solid electrolytes from first principles.    Physical Review Materials, 6(8).  Available from: https://doi.org/10.1103/physrevmaterials.6.085401.  

     The VASP Manual,     n.d.           Available from: https://www.vasp.at/wiki/index.php/The_VASP_Manual.
DOI: 10.13145/bacdive2511.20240510.9
title: unclassified bacterium

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.15125/bath-01165
title: Data sets for "Structure of molten NaCl and the decay of the pair-correlations"

description: Data sets used to prepare Figure 1 -14 in the Journal of Chemical Physics article entitled "Structure of molten NaCl and the decay of the pair-correlations." The data sets refer to the measured and simulated structure and thermodynamic properties of molten NaCl.
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.
description: The files are labelled according to the corresponding figure numbers. The units for each axis are identified on the plots.
description: Further relevant documentation may be found in the following resources.

   Zeidler, A., Salmon, P. S., Usuki, T., Kohara, S., Fischer, H. E., and Wilson, M.,  2022.   Structure of molten NaCl and the decay of the pair-correlations.    The Journal of Chemical Physics, 157(9), 094504.  Available from: https://doi.org/10.1063/5.0107620.
DOI: 10.15125/bath-01169
title: Dataset for "High resolution magnetic microscopy based on semi-encapsulated graphene Hall sensors"

description: The dataset contains all the underpinning data for the manuscript entitled "High resolution magnetic microscopy based on semi-encapsulated graphene Hall sensors" published in Applied Physics Letters. This includes the characterisation data for semi-encapsulated nanoscale graphene Hall sensors as well as the results of their use to image ferrimagnetic domains in a Yttrium Iron Garnet (YIG) film. The manuscript describes the 'hot pick-up' protocol used to fabricate sensors as well as characterisation of the key figures-of merit, i.e., sensitivity and minimum detectable field. The improvement in quality due to partial encapsulation quality is demonstrated and proof-of-principle measurements made of ferrimagnetic domains in a YIG film under applied in-plane magnetic fields.
description: This archive contains various types of experimental research data. Atomic force microscopy images (*.ibw) were captured with a commercial Asylum microscope. Raman spectroscopy data were captured with a Renishaw inVia confocal Raman microscope. Hall voltage noise data were captured with a Nanomagnetics Instruments SPM controller and an HP 3652A Dynamic Signal Analyser. Scanning Hall probe images were captured with a Nanomagnetics Instruments scanning probe head and controller.
description: Scanning Hall probe images have been converted to *.txt files for easier access using the Nanomagnetics Instruments commercial software.