cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.22200113.v1
title: Single and mixed exposure to distinct groups of pesticides suggests endocrine disrupting properties of imidacloprid in zebrafish embryos

description: Due to their selective toxicity to insects, nicotinoid compounds have been widely used to control pests in crops and livestock around the world. However, despite the advantages presented, much has been discussed about their harmful effects on exposed organisms, either directly or indirectly, with regards to endocrine disruption. This study aimed to evaluate the lethal and sublethal effects of imidacloprid (IMD) and abamectin (ABA) formulations, separately and combined, on zebrafish (<i>Danio rerio</i>) embryos at different developmental stages. For this, Fish Embryo Toxicity (FET) tests were carried out, exposing two hours post-fertilization (hpf) zebrafish to 96 hours of treatments with five different concentrations of abamectin (0.5–11.7 mg L<sup>−1</sup>), imidacloprid (0.0001–1.0 mg L<sup>−1</sup>), and imidacloprid/abamectin mixtures (LC<sub>50</sub>/2 − LC<sub>50</sub>/1000). The results showed that IMD and ABA caused toxic effects in zebrafish embryos. Significant effects were observed regarding egg coagulation, pericardial edema, and lack of larvae hatching. However, unlike ABA, the IMD dose-response curve for mortality had a bell curve display, where medium doses caused more mortality than higher and lower doses. These data demonstrate the toxic influence of sublethal IMD and ABA concentrations on zebrafish, suggesting that these compounds should be listed for river and reservoir water-quality monitoring.
DOI: 10.6084/m9.figshare.22360027
title: PRD_observations.xlsx

description: Obsevations consisted of extreme precipitation, 2m temperature, 2m relative humidity and 10m wind speed of 1981-2020
DOI: 10.6084/m9.figshare.22360027.v1
title: PRD_observations.xlsx

description: Obsevations consisted of extreme precipitation, 2m temperature, 2m relative humidity and 10m wind speed of 1981-2020
DOI: 10.6084/m9.figshare.21411687
title: DFT modelling of the isodesmic ring opening of glucal-derived (thio)carbonate monomers

description: Data to support article: <br> <strong>Variations around the presence and position of sulfur in sugar-derived cyclic monomers: influence on polymerisation thermodynamics, polymer sequence and thermal properties</strong> <br> <em>Polymer Chemistry</em>, 2023,<strong>14</strong>, 623-632 DOI:10.1039/D2PY01366E <br> <br> <em>Authors: </em> Craig Hardy,a Gabriele Kociok-Köhnb and Antoine Bucharda* <br> a. Centre for Sustainable and Circular Technologies, Department of Chemistry, University of Bath, Bath BA2 7AY, UK. b. Materials and Chemical Characterisation Facility (MC2), University of Bath. <br> *Email: a.buchard@bath.ac.uk <br> Description:<br> DFT optimised geometries and computed free enthalpies of local minima (intermediates) were used to investigate the thermodynamics of ring-opening of a series of 6-membered cyclic carbonate and thiocarbonate (xanthate, thionocarbonate and monothionocarbonate) monomers made from carbohydrate derivative d-glucal. <br> Protocols: Gaussian16 (rev C.01) software Functional: rwB97XD<br> Solvent model: cpcm=(dichloromethane)<br> Basis sets: 6-31+g(d,p)<br> Free enthalpies were Free energies were calculated within the harmonic approximation for vibrational frequencies.<br> <br> Content:<br> - Gaussian16 rev C.01 output files<br> - DFT ROP.pdf, illustrating the calculations made and summarising the free enthalpies computed
DOI: 10.6084/m9.figshare.21411687.v1
title: DFT modelling of the isodesmic ring opening of glucal-derived (thio)carbonate monomers

description: Data to support article: <br> <strong>Variations around the presence and position of sulfur in sugar-derived cyclic monomers: influence on polymerisation thermodynamics, polymer sequence and thermal properties</strong> <br> <em>Polymer Chemistry</em>, 2023,<strong>14</strong>, 623-632 DOI:10.1039/D2PY01366E <br> <br> <em>Authors: </em> Craig Hardy,a Gabriele Kociok-Köhnb and Antoine Bucharda* <br> a. Centre for Sustainable and Circular Technologies, Department of Chemistry, University of Bath, Bath BA2 7AY, UK. b. Materials and Chemical Characterisation Facility (MC2), University of Bath. <br> *Email: a.buchard@bath.ac.uk <br> Description:<br> DFT optimised geometries and computed free enthalpies of local minima (intermediates) were used to investigate the thermodynamics of ring-opening of a series of 6-membered cyclic carbonate and thiocarbonate (xanthate, thionocarbonate and monothionocarbonate) monomers made from carbohydrate derivative d-glucal. <br> Protocols: Gaussian16 (rev C.01) software Functional: rwB97XD<br> Solvent model: cpcm=(dichloromethane)<br> Basis sets: 6-31+g(d,p)<br> Free enthalpies were Free energies were calculated within the harmonic approximation for vibrational frequencies.<br> <br> Content:<br> - Gaussian16 rev C.01 output files<br> - DFT ROP.pdf, illustrating the calculations made and summarising the free enthalpies computed
DOI: 10.6084/m9.figshare.22360044
title: Data from Judgement bias may be explained by shifts in stimulus response curves

description: Data
DOI: 10.6084/m9.figshare.21078343
title: DFT study of mechanisms possible for the ring-opening of L-Lactide catalysed by a Zirconium-based liquid formulation and initiated by benzyl alcohol

description: Data to support article: <br> <strong>A Highly Active and Selective Zirconium-based Catalyst System for the Industrial Production of Poly(lactic acid)</strong><br> <em>Journal: ACS Catalysis,</em> 2023, 13, 4, 2681–2695 <br> <em>DOI:</em> 10.1021/acscatal.2c05690 <br> <br> <em>Authors: Antoine Buchard,1,2 Christopher J. Chuck,1,3 Matthew G. Davidson,1,2* Gerrit Gobius du Sart,4 Matthew D. Jones,1,2 Strachan N. McCormick1,2* and Andrew D. Russell2</em> <em> </em> <br> 1 Centre for Sustainable and Circular Technologies, University of Bath, Bath BA2 7AY, UK. 2 Department of Chemistry, University of Bath. 3 Department of Chemical Engineering, University of Bath. 4 TotalEnergies Corbion PLA, Arkelsedijk 46, 4206 AC Gorinchem, The Netherlands <br> *Email: m.g.davidson@bath.ac.uk; s.n.mccormick@bath.ac.uk <br> For DFT inquiries: a.buchard@bath.ac.uk <br> Description:<br> DFT optimised geometries and computed free enthalpies of local minima (intermediates) and local maxima (transition states) were used to investigate the mechanism of the ring-opening of L-Lactide catalysed by a Zirconium-based liquid formulation and initiated by benzyl alcohol <br> Protocols: Gaussian09 (rev D.01) software Functionals tested: PBE0-D3; wB97XD; M06-D3<br> Solvent model: cpcm=(ethylacetate); temperature=453.15K<br> <br> <br> Basis sets: 6-311+g(d) for N and O atoms, 6-311++g(d,p) for H from NH and OH groups, 6-31g(d) for all C and H atoms, except CH3 groups on aromatic rings (STO-3G)), Zr: SDD ECP and basis set <br> <br> Content:<br> - Gaussian09 rev D.01 output files<br> - DFT Mechanism.pdf, illustrating the calculations made and summarising the free enthalpies computed
DOI: 10.6084/m9.figshare.21078343.v1
title: DFT study of mechanisms possible for the ring-opening of L-Lactide catalysed by a Zirconium-based liquid formulation and initiated by benzyl alcohol

description: Data to support article: <br> <strong>A Highly Active and Selective Zirconium-based Catalyst System for the Industrial Production of Poly(lactic acid)</strong><br> <em>Journal: ACS Catalysis,</em> 2023, 13, 4, 2681–2695 <br> <em>DOI:</em> 10.1021/acscatal.2c05690 <br> <br> <em>Authors: Antoine Buchard,1,2 Christopher J. Chuck,1,3 Matthew G. Davidson,1,2* Gerrit Gobius du Sart,4 Matthew D. Jones,1,2 Strachan N. McCormick1,2* and Andrew D. Russell2</em> <em> </em> <br> 1 Centre for Sustainable and Circular Technologies, University of Bath, Bath BA2 7AY, UK. 2 Department of Chemistry, University of Bath. 3 Department of Chemical Engineering, University of Bath. 4 TotalEnergies Corbion PLA, Arkelsedijk 46, 4206 AC Gorinchem, The Netherlands <br> *Email: m.g.davidson@bath.ac.uk; s.n.mccormick@bath.ac.uk <br> For DFT inquiries: a.buchard@bath.ac.uk <br> Description:<br> DFT optimised geometries and computed free enthalpies of local minima (intermediates) and local maxima (transition states) were used to investigate the mechanism of the ring-opening of L-Lactide catalysed by a Zirconium-based liquid formulation and initiated by benzyl alcohol <br> Protocols: Gaussian09 (rev D.01) software Functionals tested: PBE0-D3; wB97XD; M06-D3<br> Solvent model: cpcm=(ethylacetate); temperature=453.15K<br> <br> <br> Basis sets: 6-311+g(d) for N and O atoms, 6-311++g(d,p) for H from NH and OH groups, 6-31g(d) for all C and H atoms, except CH3 groups on aromatic rings (STO-3G)), Zr: SDD ECP and basis set <br> <br> Content:<br> - Gaussian09 rev D.01 output files<br> - DFT Mechanism.pdf, illustrating the calculations made and summarising the free enthalpies computed
DOI: 10.6084/m9.figshare.22360048
title: dataset.zip

description: The dataset involved in ”Balance confidentiality and publicity of vector data: a novel geometric accuracy reduction method“.
DOI: 10.6084/m9.figshare.22360048.v2
title: dataset.zip

description: The dataset involved in ”Balance confidentiality and publicity of vector data: a novel geometric accuracy reduction method“.
DOI: 10.6084/m9.figshare.22360048.v1
title: dataset.zip

description: The dataset involved in ”Balance confidentiality and publicity of vector data: a novel geometric accuracy reduction method“.
DOI: 10.5281/zenodo.7784018
title: Supplementary data and code to "An assessment of quaternary structure functionality in homomer protein complexes" by G. Abrusan and C. Foguet, https://doi.org/10.1093/molbev/msad070

description: Scripts and high-level data to reproduce the figures and supplementary figures of "An assessment of quaternary structure functionality in homomer protein complexes" by G. Abrusan and C. Foguet, https://doi.org/10.1093/molbev/msad070
DOI: 10.5281/zenodo.7784017
title: Supplementary data and code to "An assessment of quaternary structure functionality in homomer protein complexes" by G. Abrusan and C. Foguet, https://doi.org/10.1093/molbev/msad070

description: Scripts and high-level data to reproduce the figures and supplementary figures of "An assessment of quaternary structure functionality in homomer protein complexes" by G. Abrusan and C. Foguet, https://doi.org/10.1093/molbev/msad070
DOI: 10.5281/zenodo.7470054
title: IMAGE - SSP2-Base data package

description: Data package to generate a prospective LCA database using unfold.
DOI: 10.5281/zenodo.7470053
title: IMAGE - SSP2-Base data package

description: Data package to generate a prospective LCA database using unfold.
DOI: 10.5281/zenodo.7473784
title: IMAGE - SSP2-Base data package

description: Data package to generate a prospective LCA database using unfold.
DOI: 10.5281/zenodo.7784071
title: IMAGE - SSP2-Base data package

description: Data package to generate a prospective LCA database using unfold.
DOI: 10.34740/kaggle/dsv/5267663
title: AutoXGB
DOI: 10.5281/zenodo.7783802
title: XXX

description: XX
DOI: 10.5281/zenodo.7783803
title: Stack Over-Flowing with Results: The Case for Domain-Specific Pre-Training Over One-Size-Fits-All Models

description: Replication package for the paper titled "Stack Over-Flowing with Results: The Case for Domain-Specific Pre-Training Over One-Size-Fits-All Models".
DOI: 10.5281/zenodo.7784134
title: XXX

description: XX
DOI: 10.6084/m9.figshare.21939629
title: Supplementary Material for: Targeted next-generation sequencing for the diagnosis of gene variants in patients with 46, XY disorder of sex development

description: Introduction: Disorders of sex development (DSDs) are congenital abnormalities in which chromosomal, gonadal, and anatomical sex development are atypical. One of these disorders, 46, XY DSD, is particularly difficult to diagnose and manage because its etiology and clinical phenotypes are highly heterogeneous. Methods: We used a gene panel containing 141 genes implicated in DSDs to perform targeted next-generation sequencing (NGS) in 50 patients with 46, XY DSD. Results: Gene variants were detected in 23 patients (46%). Among them, thirteen patients had previously reported pathogenic or likely pathogenic variants, nine patients had novel variants, and one patient had a previously reported variant of uncertain significance. Three of the patients with novel variants were pathogenic and the remaining are variants of uncertain significance; therefore, 16 patients had pathogenic or likely pathogenic variants according to ACMG guidelines, and the overall diagnostic rate of 46, XY DSD was 32%. The most common gene variants were SRD5A2 variants, followed by the AR variant. In addition, we analyzed the association between gene variants and clinical phenotypes. Most patients presented with multiple DSD phenotypes (i.e., two or more DSD phenotypes were observed, such as micropenis, hypospadias, and cryptorchidism), but the phenotype with the highest diagnostic rate was micropenis. Conclusion: Our results indicate that targeted NGS can effectively detect pathogenic gene variants in patients with 46, XY DSD.
DOI: 10.5281/zenodo.7783903
title: Replication Package

description: Replication package and results
DOI: 10.5281/zenodo.7783902
title: Replication Package

description: Replication package and results
DOI: 10.5281/zenodo.7784184
title: Is it Important for Elite Coaches to be Need-Supportive even During Competitive Games? A Dynamic View on the Relation Between Volleyball Coaches' (De)Motivating Styles and Athlete Outcomes

description: Grounded in Self-Determination Theory, the current multi-informant study examined whether game-to-game fluctuations in elite volleyball coaches’ motivating (i.e., need-supportive) and demotivating (i.e., need-thwarting) coaching relate to game-to-game fluctuations in athletes’ need-based experiences, motivation, and coach-rated performance. Linear mixed modeling on a sample of 190 elite volleyball athletes (<em>M</em><sub>age</sub> = 23.95, 32.6% male) and their 26 coaches (<em>M</em><sub>age</sub> = 48.12, 95.7% male) showed that athletes reported higher need satisfaction, less need frustration, both more autonomous and more controlled motivation, and less amotivation during games in which they experienced their coach as more need-supportive. Moreover, their coach reported more intrapersonal progress during these games. Conversely, game-to-game variations in need-thwarting coaching related positively to game-to-game variations in need frustration, controlled motivation, and amotivation; and negatively to game-to-game variations in need satisfaction. Moreover, the coach reported less intrapersonal progress and was less satisfied with the team’s overall performance during these games. The discussion focuses on the dynamic nature of coaching and the role of motivating coaching in elite athletes.
DOI: 10.5281/zenodo.7784183
title: Is it Important for Elite Coaches to be Need-Supportive even During Competitive Games? A Dynamic View on the Relation Between Volleyball Coaches' (De)Motivating Styles and Athlete Outcomes

description: Grounded in Self-Determination Theory, the current multi-informant study examined whether game-to-game fluctuations in elite volleyball coaches’ motivating (i.e., need-supportive) and demotivating (i.e., need-thwarting) coaching relate to game-to-game fluctuations in athletes’ need-based experiences, motivation, and coach-rated performance. Linear mixed modeling on a sample of 190 elite volleyball athletes (<em>M</em><sub>age</sub> = 23.95, 32.6% male) and their 26 coaches (<em>M</em><sub>age</sub> = 48.12, 95.7% male) showed that athletes reported higher need satisfaction, less need frustration, both more autonomous and more controlled motivation, and less amotivation during games in which they experienced their coach as more need-supportive. Moreover, their coach reported more intrapersonal progress during these games. Conversely, game-to-game variations in need-thwarting coaching related positively to game-to-game variations in need frustration, controlled motivation, and amotivation; and negatively to game-to-game variations in need satisfaction. Moreover, the coach reported less intrapersonal progress and was less satisfied with the team’s overall performance during these games. The discussion focuses on the dynamic nature of coaching and the role of motivating coaching in elite athletes.
DOI: 10.5281/zenodo.7723242
title: Diet tester Sweden

description: An Excel-based tool for simulating the environmental sustainability and nutrient content of different variants of the Swedish diet. Used for the paper: Wood et al. (forthcoming) From “good for people” to “good for people and planet” – placing health and<br> environment on equal footing when developing food-based dietary guidelines. Food Policy.
DOI: 10.5281/zenodo.7723241
title: Diet tester Sweden

description: An Excel-based tool for simulating the environmental sustainability and nutrient content of different variants of the Swedish diet. Used for the paper: Wood et al. (forthcoming) From “good for people” to “good for people and planet” – placing health and<br> environment on equal footing when developing food-based dietary guidelines. Food Policy.
DOI: 10.14284/598
title: Upstream spawning migration of river lamprey (Lampetra fluviatilis) in the River Trent, 2020-2021

description: This study investigated the upstream spawning migration of anadromous river lamprey (Lampetra fluviatilis) in the River Trent, a heavily fragmented tributary of the Humber Estuary- the location of one of the largest river lamprey populations in the UK. River lamprey released upstream (n = 16) and downstream (n = 15) of Cromwell Weir were tracked from the upper estuary (Keadby) to upstream of the fourth weir encountered (Gunthorpe Weir). Receivers were also located in the Yorkshire Ouse catchment, which joins with the Trent at Trent Falls (to create the Humber Estuary). Overall, this study quantified river lamprey migration, spawning habitat distribution and historic river levels to develop a novel empirical index to understand the impact of man-made barriers and prioritise their remediation.
description: The geographical coverage for this project covered the river Trent, from Keadby to upstream of the fourth weir encountered (Gunthorpe Weir). Also included receivers in the River Yorkshire Ouse up to the first weir encountered in the main river (Naburn Weir) and the River Wharfe up to the fourth weir encountered (Wetherby Weir).
DOI: 10.6084/m9.figshare.22350427.v5
title: Meta-Learning for Multi-Family Android Malware Classification

description: The datasets and code involved in the paper "Meta-Learning for Multi-Family Android Malware Classification".
DOI: 10.6084/m9.figshare.22353538
title: Table S3

description: Disassembly of FtsZ foci in <em>B. bacteriovorus</em> filaments during the septation process in <em>S. enterica.</em>
DOI: 10.6084/m9.figshare.22353538.v1
title: Table S3

description: Disassembly of FtsZ foci in <em>B. bacteriovorus</em> filaments during the septation process in <em>S. enterica.</em>
DOI: 10.5281/zenodo.7757173
title: Data for "Detachment of a rigid flat punch from a viscoelastic material"

description: This dataset contains all the data generated for the publication [1] Papangelo, A., & Ciavarella, M. (2023). Detachment of a rigid flat punch from a viscoelastic material, Tribology Letters, DOI: 10.1007/s11249-023-01720-9<br> The provided data are those which appear in the figures of Ref. [1]. Data are stored using informative named structures in a ".mat" file. The data are easily accessible through the Commercial Software MATLAB (© 1994-2023 The MathWorks, Inc.) or by using the free software GNU Octave. An exemplary code for loading and plotting the data contained in "dataFlatPunch.mat" is the following: %%%%%%%%%%%%% load('dataFlatPunch.mat') % load workspace containing data figure, hold on % open a new figure curve_number = 1; % select the curve to plot plot(Fig1.x{curve_number},Fig1.y{curve_number}) % Plot the curve number "curve_number" of figure "Fig1" %%%%%%%%%%%%% The code can be easily adapted for plotting the curves of all the figures contained in Ref. [1].
DOI: 10.5281/zenodo.7757174
title: Data for "Detachment of a rigid flat punch from a viscoelastic material"

description: This dataset contains all the data generated for the publication [1] Papangelo, A., & Ciavarella, M. (2023). Detachment of a rigid flat punch from a viscoelastic material, Tribology Letters, DOI: 10.1007/s11249-023-01720-9<br> The provided data are those which appear in the figures of Ref. [1]. Data are stored using informative named structures in a ".mat" file. The data are easily accessible through the Commercial Software MATLAB (© 1994-2023 The MathWorks, Inc.) or by using the free software GNU Octave. An exemplary code for loading and plotting the data contained in "dataFlatPunch.mat" is the following: %%%%%%%%%%%%% load('dataFlatPunch.mat') % load workspace containing data figure, hold on % open a new figure curve_number = 1; % select the curve to plot plot(Fig1.x{curve_number},Fig1.y{curve_number}) % Plot the curve number "curve_number" of figure "Fig1" %%%%%%%%%%%%% The code can be easily adapted for plotting the curves of all the figures contained in Ref. [1].
DOI: 10.6084/m9.figshare.22360174
title: test

description: test gtjtjuuykuyuyktujytjjhygjhgfjhfjhfjhyf
DOI: 10.6084/m9.figshare.22360174.v1
title: test

description: test gtjtjuuykuyuyktujytjjhygjhgfjhfjhfjhyf
DOI: 10.5281/zenodo.7778253
title: Nutrition, gUT Microbiota, and BRain AgINg: the NutBrain Study (NutBrain)

description: The NutBrain Study is a multidisciplinary research project that incorporates modern and advanced technologies (i.e microbiome and neuroimaging) into traditional epidemiologic design study aimed to address key questions about the role of modifiable risk factors on cognitive impairment, with a particular focus on dietary habits and their association with gut microbiota and markers of brain-ageing process. NutBrain is a cross-sectional study of community–dwelling adults aged 65 years or more living in the Lombardy Region (Italy). The study was started on October 1, 2018, and ended on January 31, 2023, and was divided into two phases: 1) participants’ screening and data collection and 2) clinical evaluation. At the presentation point, people were screened for global cognitive function and specific domains (standard neuropsychological tests). Socio-demographic characteristics (sex, age, education, living conditions, job positions) along with lifestyles (physical activity, smoking, leisure activities) and dietary habits (collected through a food frequency questionnaire), medical history (diseases), use of drugs, functional status (ADL, IADL, walking disability, weakness), and anthropometric measurements (weight, height, body composition) were also recorded. Individuals suspected to have mild cognitive impairment (MCI) at the screening phase, underwent a clinical evaluation including a neurological examination and Magnetic Resonance Imaging (MRI) scanning (total volume, white matter, grey ventricular cerebrospinal fluid, and hippocampal volumes). In this phase, faecal samples were also collected for the analysis of the gut microbiota (16S rRNA analysis) and blood samples for the determination of the APOE genotype (presence of the ε4 allele) and biological markers of interest including inflammatory markers (CRP, IL6, TNF-α) and low molecular weight metabolites (metabolomic analysis). For each subject with a confirmed diagnosis of MCI, one/two cognitively intact controls of the same sex and age were visited and underwent the same protocol.
description: Funding: Ricerca Finalizzata GR-2016-02361730, Ministry of Health, Italy