cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17035/d.2024.0318661497
title: Detection of Polyvinylpyrrolidone in Daphnia magna: Development of a refractive index quantification method for water-soluble polymers in aquatic organisms: data

description: The water-soluble polymer polyvinylpyrrolidone (PVP) is an established ingredient in pharmaceutical and personal care product (PPCP) formulations. Due to its high usage and lack of biodegradability, it has been detected up to 7.0 mg L-1 in wastewater and 0.1 mg L-1 in the receiving freshwaters, with several studies showing detrimental sublethal effects in a range of aquatic species. A lack of simple analytical methods to detect and quantify PVP currently impacts further investigation into the cause of these sublethal effects. In this paper we propose a refractive index gel-permeation chromatography (GPC) method to quantify PVP, which includes the processing of raw chromatograms using line deconvolution to calculate peak area. The method was then applied to Daphnia magna exposed to PVP for 48 hours. A limit of detection (LOD) and limit of quantification (LOQ) of 0.05 and 0.2 mg mL-1 respectively was determined, with a recovery of 78% from spiked Daphnia magna. PVP was detected in the samples above the LOD but below the LOQ. This suggests PVP is ingested by Daphnia magna, which warrants further investigation into whether bioaccumulation of PVP could be causing the sublethal effects seen in other studies. The dataset includes GPC data to describe molecular weights of polymers and lineshape deconvolution data in Excel format. Original data files from Fityk are also included.
DOI: 10.17035/d.2024.0312078537
title: B(C6F5)3-Catalysed Chemo- and Regioselective C–H Chalcogenation of Arenes and Heteroarenes: data

description: The synthesis of chalcogenides remains a subject of valuable research due to their widespread biological applications, particularly in pharmaceuticals. Selective aromatic Csp2–H functionalisation is a promising tool for synthesising diaryl chalcogenides. Herein, our study details the tris(pentafluorophenyl)borane [B(C6F5)3]-catalysed Csp2–H functionalisation of a wide range of readily available arenes, heteroarenes, and pharmacophores with thiosuccinimides or selenosuccinimides, providing access to a broad range of highly chemo- and regioselective chalcogenated products. The data includes a collection of files for the synthesis and characterisation of the compounds reported in this work.
DOI: 10.17035/d.2024.0308781603
title: Data for: B(C6F5)3-Catalysed Alkylation of Imidazo[1,2-a]pyridines Using α,β-Unsaturated Ketones

description: Herein we report the B(C6F5)3-Catalysed Alkylation of Imidazo[1,2-a]pyridines Using α,β-Unsaturated Ketones. The mechanism for the reaction was explored using detailed Density Functional Theory (DFT) studies. The data includes experimental procedures, NMR spectra and DFT outputs.
DOI: 10.17035/d.2024.0305413313
title: Utilising electrodermal activity sensor signals to quantify nociceptive response during movement activities: data
DOI: 10.17035/d.2023.0298704521
title: Data underpinning journal article on the effect of public perception of autonomous vehicle capability on judgment of blame and trust in road traffic accidents

description: The data included in this Excel spreadsheet was collected as part of the ESRC-JST funded projected entitled "Rule of Law in the Age of AI: Principles of Distributive Liability for Multi-Agent Societies" with Phil Morgan as the primary investigator. The data underpins two experiments in the published article "Public perception of autonomous vehicle capability determines judgment of blame and trust in road traffic accidents". There are two data sheets in the file corresponding to the two experiments respectively. In both sheets, each row represents a case or a participant in the experiment. Each column represents a variable - whether it was manipulated as an independent variable or measured as a dependent variable. Key dependent variables includes demographic information of the participant, their pre-trial and post-trial ratings of trust in, and likelihood of using autonomou vehicles or human drivers as a mean of transport, their judgment of trust and blame regarding each specific scenarios (there were nine in total). There were also aggregated scores of these scenario-specific ratings.
DOI: 10.17035/d.2023.0283812950
title: Stochastic periodic microstructures for multiscale modelling of heterogeneous materials - data

description: Plurigaussian simulation is a method of discrete random field generation that can be used to generate many complex geometries depicting real world structures. Whilst it is commonly applied at larger scales to represent geological phenomena, the highly flexible approach is suitable for generating structures at all scales.In the related paper, an extension of plurigaussian simulation to periodic plurigaussian simulation (P-PGS) is presented, such that the resulting fields are periodic in nature. By using periodic Gaussian random fields as components of the method, periodicity is enforced in the generated structures. To substantiate the use of P-PGS in capturing complex heterogeneities in a physically meaningful way, the pore-scale microstructure of cement paste was represented such that its effective properties can be calculated through a computational homogenisation approach.The .vtk files relating to the microscale solution and contained here.
DOI: 10.17035/d.2023.0291887933
title: Mechanistic Pathways for the Dehydrogenation of Alkanes on Pt(111) and Ru(0001) Surfaces: data

description: The dehydrogenation of alkanes is a critical process to enable olefin upcycling in a circular economy. A suitable selective catalyst is required in order to avoid demanding reaction conditions and ensure the activation of the C–H bond rather than breaking the C–C bond, which is the weaker of the two. Herein, using periodic density functional theory, we have investigated the dehydrogenation of n-pentane (as a model compound) on Pt and Ru surface catalysts. The results show that the first dehydrogenation occurs through the dissociative adsorption of the C–H bond, resulting in pentyl and H intermediates on the metal surfaces. A successive dehydrogenation creates pentene via a hydride di-σ state, leaving the abstracted hydrogen atoms on the metal surfaces. In the data set, we provide the energy values and calculated charge values on the specific atoms. In table 1, the energy values for bulk Pt and Ru, and Pt(111) and Ru(0001) surfaces are provided. In table 2, the energy values for all the components in the reaction mechanisms are provided. In Table 3, all the activation energy values are provided. In Table 4, all the electronic charge values on specific atoms are provided.
DOI: 10.17035/d.2023.0264924223
title: Life Cycle Impact Assessment Results

description: This dataset contains LCIA results. One of the most relevant, and challenging, research topics is the integration of different domain models to effectively describe and inform improvement strategies for the behaviour and performance of a building and building stock. This problem has been largely been unsolved with only one study attempting to integrate building energy simulation and life cycle assessments, whilst no work has attempted this integration in a dynamic manner. The publication to which this dataset provides supporting information, addresses this gap by developing a dynamic, open building information modelling based co-simulation architecture. This architecture is the first to tightly couple and integrate EnergyPlus and Brightway2, in a way that does not rely upon heuristics or simplified tools. Furthermore, it is the first building energy simulation and life cycle assessment co-simulation to enable time-differentiated (dynamic) results and the first to be enabled only by open technologies. The architecture has been validated against two case-study non-domestic buildings located in the United Kingdom and Luxembourg, demonstrating its applicability to the construction and operational life cycle phases of buildings. The associated dataset is presented as a single csv file with the following sheets: 1. LCA dynamic data - contains the dynamic LCA timeseries results for GWP where the rows denote the time elapsed and the columns represent the electricicty and natural gas results for each scenario across the two case studies. 2. ContribAnalysis_Materials_LIST - contains the contains the contribution analysis and inputs for the Luxembourg LCA case study 3. ContribAnalysis_Materials_CU - contains the contains the contribution analysis and inputs for the Cardiff LCA case study 4. CU_ifctypes - contains a breakdown of the elements making up the Cardiff IFC model, where rows indicate the element and columns represent the count and sum of volumes. 5. LIST_ifctypes - contains a breakdown of the elements making up the Luxembourg IFC model, where rows indicate the element and columns represent the count and sum of volumes.
DOI: 10.17035/d.2023.0267197475
title: Drug trafficking across countries via cryptomarkets: data
DOI: 10.17035/d.2023.0257309504
title: Data for the article "A numerical study on performance efficiency of a low-temperature horizontal ground-source heat pump system".

description: In this study, a three-dimensional coupled thermal-hydraulic model with realistic boundary conditions is proposed, validated, and applied for evaluating a horizontal ground source heat pump (HGSHP) system to support the development of a 5th generation district heating and cooling (DHC) network on a potential site in the UK. Important influencing factors by a total of eight simulations are studied to assess the performance efficiency of the HGSHP system and the evolution of ground thermal behaviour in response to heat extraction or rejection into the ground. Two simulations (BL 1-A/B, PW1 and BL 1-A/B, PW2) were created to study the effect of moisture transport in the ground on the performance of the HGSHP system. Two simulations (BL 1-A/B and BL 2-A/B) were carried out to investigate the effect of building thermal load on the performance of the HGSHP system. Two simulations (BL 1-A/B, H=3.0m and BL 1-A/B, H=3.5m) were conducted to study the effect of buried depth on the performance of the HGSHP system. Two simulations (BL 1-A/B, GT1 and BL 1-A/B, GT2) were modelled to explore the effect of initial ground temperature on the performance of the HGSHP system. Data of the model validations based on an on-site heating experiment with a vertical borehole and a laboratory heating experiment with a horizontal ground heat exchanger are included. Data of the eight simulations' results with time, including ground temperature at the observation point P (0.52,-3.0,0), inlet fluid temperature, outlet fluid temperature, and heat pump COP, are listed.
DOI: 10.17035/d.2023.0259606156
title: Microkinetic study of the catalytic hydrodeoxygenation of guaiacol on transition metal surfaces: data

description: A microkinetic analysis of the guaiacol HDO conversion using five transition metal catalysts, Co (0001), Ni (111), Cu (111), Pd (111), and Pt (111), was performed from the density functional theory (DFT) data in DOI: 10.3389/fctls.2022.861364. The dataset contains energies, sticking coefficients and concentration of species as a function of time and temperature, which lead to the manuscript (to be published) associated with this dataset.The dataset contains all the numerical values leading to the paper with the same name. It contains the sticking coefficients and the concentrations of any species in the microkinetic simulations at the temperatures and time range considered.
DOI: 10.17035/d.2023.0263728184
title: The Early Prediction of Adolescent Depression study 

description: This data is from the The Early Prediction of Adolescent Depression study. This is a longitudinal prospective cohort study that began in 2007 of recurrently depressed parents and their offspring. The dataset shows the fourth wave of data collection for both parent and young person, collected from 2018 to 2020. The first three waves cannot be included due to ethical restrictions. 

The dataset includes symptom scores and clinical diagnoses for the young person (either self-reported, parent-reported or combined) measured using a semi-structured interview and questionnaire measures.

Continuous variables are: parent and self-reported Mood and Feelings Questionnaire (MFQ) scores and self-reported Strengths and Difficulties Questionnaire (SDQ) Impact score.

Binary variables: self-reported Alcohol Use Disorders Identification Test (AUDIT) score above harmful drinking threshold, combined report of anxiety disorder, combined report of broadly defined depressive disorder, combined report of mood or anxiety disorder, self-reported NEET status (not in education, employment or training), self-reported completed a university degree, self-reported low social support (only has one person or no one to rely on), self-reported recent self-harm or suicide attempt and the combined report of the SDQ impact score is abnormal or borderline.
DOI: 10.17035/d.2023.0253004071
title: NO emissions data, comparison of mechanisms performances, ROP and sensitivity analysis dataset for 70/30 (% vol.) ammonia/hydrogen flames at a wide range of equivalence ratios (0.6 - 1.4)

description: Set of NO emissions measurements were obtained for 70/30(vol.%) NH3/H2 blend using a stagnation flame configuration. Simulation results from 68 recent ammonia-based kinetic mechanisms were compared against experimentally derived results. In-depth ROP and sensitivity analysis were conducted for lean and rich conditions using selected mechanisms. Experimental data are provided in the 1st sheet and simulated models are given in the 2nd sheet. Mechanism performances by SMAPE method are provided in the 3rd sheet. Sensitvity and ROP analysis by selected mechanisms for lean conditions are provided on the 3rd and 4th sheet, respectively, while sensitvity and ROP analysis by selected mechanisms for rich conditions are provided on the 5th and 6th sheet, respectively.
DOI: 10.17035/d.2023.0248937510
title: Room temperature quantum emitters in aluminum nitride epilayers on silicon - data

description: Data supporting the publication "Room temperature quantum emitters in aluminum nitride epilayers on silicon" in APL. Photophysical data on 2 quantyum light sources grown via MOVPE and PVDNC is presented on samples grown on silicon. All data is saved in .csv files which can be opened in Excel. The first row/column is the x-axis variable and the second is the y-axis. The .csv files are named after the figures in which the data is presented. Figure 1 MOVPE ---------------------------------------------------------------------------------------------------------------------------------- Fig 1a.csv - 2D array of intensity values. X and Y axis are stored in the first row and column. Fig 1b.csv - 2D array of height values of the AFM map. Fig 1b Inset.csv - 2D array of height values of the inset AFM map. Fig 1c.csv - Intensity vs wavelength. PVDNC ---------------------------------------------------------------------------------------------------------------------------------- Fig 1d.csv - 2D array of intensity values. X and Y axis are stored in the first row and column. Fig 1e.csv - 2D array of height values of the AFM map. Fig 1e Inset.csv - 2D array of height values of the inset AFM map. Fig 1f.csv - Intensity vs wavelength. Figure 2 MOVPE ---------------------------------------------------------------------------------------------------------------------------------- Fig 2a.csv - Delay time vs autocorrelation function. Fig 2b.csv - Intensity vs power. (Signal and background intensity in 2nd and 3rd columns). Fig 2c.csv - Intensity vs angle . (Signal and background angle and intensity in rows 1,2 and 3,4). PVDNC---------------------------------------------------------------------------------------------------------------------------------- Fig 2d.csv - Delay time vs autocorrelation function. Fig 2e.csv - Intensity vs power. (Signal and background intensity in 2nd and 3rd columns). Fig 2f.csv - Intensity vs angle . (Signal and background angle and intensity in rows 1,2 and 3,4). Figure 3 Fig 3a.csv - Delay time and autocorrelation function. Staggered powers from low to high. Fig 3b.csv - Timescales vs power. Fig 3c.csv - Autocorrelation coefficients vs power. Figure 4 Fig 4a.csv - Time vs normalised PL. Fig 4b.csv - Delay time vs pulsed autocorrelation.
DOI: 10.17035/d.2023.0252936796
title: Experimental data, comparison of mechanisms performances and sensitivity analysis dataset for 70/30 (% vol.) ammonia/hydrogen flames at a wide range of equivalence ratios (0.6 - 1.4)

description: Set of laminar flame speed measurements were obtained for 70/30(vol.%) NH3/H2 blend using a constant volume combustion vessel. Simulation results from 36 recent ammonia-based kinetic mechanisms were compared against experimentally derived results. In-depth sensitivity analysis were conducted for lean and rich conditions using selected mechanisms. Experimental data are provided in the 1st sheet and comparison of different mechanisms are given in the 2nd sheet. Sensitvity analysis by selected mechanisms for lean and rich conditions are provided on the 3rd and 4th sheet, respectively.
DOI: 10.17035/d.2023.0248123509
title: Content analysis of tweets produced by alternative media sites in the UK: data
DOI: 10.17035/d.2023.0248123742
title: Content analysis of fact checking and TV news during 2021: data
DOI: 10.17035/d.2023.0248122691
title: A content analysis of television news fact checking and sources during the coronavirus pandemic

description: This data collected in this study is based on news items appearing on UK television news. 

The content analysis included five major evening bulletins – the BBC News at Ten, ITV News at Ten, Sky News at Ten, Channel 4 at 7 pm and Channel 5 at 5 pm – between April 14 to 10 May 2020 excluding Easter Monday. In order to fairly compare and contrast coverage between broadcasters, we only coded the first 25 minutes of Channel 4’s nightly bulletin (which typically airs for just under an hour). The weekend editions of Channel Five and ITV were also relatively short (5 and 15–20 minutes respectively) compared to routine television bulletins (typically 20–25 min). Our unit of analysis was any coronavirus-related television item during the sample period. We coded items according to news convention rather than different stories. This included items that were either a stand-alone anchor only, an edited package, a live two-way or studio interview/discussion. A story about the government meeting its testing targets might last five minutes, for example, but it may be covered by two items, such as an edited package and a live studio interview.

Overall, 1,259 news items were examined over the four-week study, as well as 2300 sources.

The content analysis quanified a range of variables such as the topic being examined, the sourced used, and how government decision-making was questioned. In doing so, we coded if a news item featured the government being questioned, how implicitly or explicitly they were challenged, whether it was from a journalist or external source, and the topic under scrutiny. Measuring the extent and degree to which the government was challenged allowed us to comparatively quantify how broadcasters held power to account. By contrast, quantifying fact-checking is methodologically difficult to trace in news content because it is part of routine news gathering and reporting. The intercoder reliability test involved recoding roughly 10% of the sample with two researchers. All variables achieved a high level of intercoder reliability according to Cohen’s Kappa (CK).

Research results based upon these data are published here:

Full article: Why Media Systems Matter: A Fact-Checking Study of UK Television News during the Coronavirus Pandemic (tandfonline.com)

Expert voices in the news reporting of the coronavirus pandemic: A study of UK television news bulletins and their audiences - Marina Morani, Stephen Cushion, Maria Kyriakidou, Nikki Soo, 2022 (sagepub.com)

Full article: (Mis)understanding the Coronavirus and How it Was Handled in the UK: An Analysis of Public Knowledge and the Information Environment (tandfonline.com)

The data files consists of 2 excel files. This includes data on the 1) sources used by TV news bulletins, including the type of source featured, how much if at all they challenge government sources, and 2) type of TV news that featured, the topics of news items, which nations appeared in coverage and whether statistics were used to inform coverage.
DOI: 10.17035/d.2023.0248122916
title: Content analysis of fact checking articles in the UK: data
DOI: 10.17035/d.2023.0248123096
title: Content analysis of UK alternative media articles

description: The dataset is based on a content analysis study of both left-wing and right-wing alternative media sites between 2015 and 2018. For left-wing sites, this included The Canary, The Skwawkbox, Evolve Politics, Another Angry Voice and Novara Media, and for right-wing sites, Guido Fawkes, Breitbart London, Westmonster and The Conservative Woman. Our sample was chosen on the basis of identifying the most influential alternative online political media sites in the UK. 

The broad aim of this study was to identify how both left-wing and right-wing alternative media reported mainstream media over time. Since some of the left-wing sites, which have gained most prominence in the UK, were launched post 2015, our study assessed whether their editorial focus and nature of coverage had changed. 

Overall, the study examined 3452 items, and quantified the degree and nature of critique towards mainstream media. We examined three-week sample periods each year between 2015 and 2018 (6–25 October 2015; 9–29 October 2016; 30 April–7 June 2017; and 8–28 October 2018.). We included analysing the general election campaign over a six week period (rather than three weeks) because it reflected an important period in the UK’s democracy, and represented a moment in time when alternative left-wing media were considered to be especially influential. 

The dataset was examined in two ways. 

The first data file contains content analysis data on the publication date, headline and article author, along with if content Opinion- or fact-driven content, the topic, if it was about policy coverage, the party political focus and sentiment. 

The second data file content analysis began by assessing the degree to which mainstream media was part of routine coverage over four years (N = 3452). This provided us with a subsample of 665 articles, which we examined in more depth and detail. The data file thus examined every mention of a news media organisation (including different references to outlets within an article) and then examine four areas: The media entity, The media organisation, the sentiment and finally criticism or praise type.
DOI: 10.17035/d.2023.0244798057
title: The FRANK friends study: Data

description: This is data from The FRANK friends study. The protocol for the study can be found here: https://njl-admin.nihr.ac.uk/document/download/2031358

The dataset is saved and uploaded as a stata dta file. 

The associated metadata is uploaded as an excel workbook (FF_Metadata v1.0.xlsv). It has the column headings of: variable name, variable label (containing the question), data type, value, value labels, variable length, missing code, display format, validation type, information on anonymisation and source questions. 



Any uses of this dataset must acknowlegde the funder using the text: 

"This work was supported by the National Institute of Health Research (NIHR) Public Health Research programme, grant number NIHR PHR 17/97/02."