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Analysis of vibronic coupling in a 4f molecular magnet with FIRMS
No full textOpenMOLCAS and Gaussian output files, FIRMS data (simulated and experimental), and luminescence data.For details of the methodology, see the "Methods" section of the associated paper
Datasets for "Autobiographical memory of care-experienced young people: Memory characteristics and associations with maltreatment and mental health"
No full textThis is data collected from 62 care-experienced young people aged 10-17 years old, and their social workers and carers. Included is basic demographic information for the young person and variables representing the key constructs that we were interested in measuring; maltreatment, memory and mental health. Social workers reported on maltreatment severity using Kaufman et al. (1994) rating scales, which cover: physical abuse, sexual abuse, emotional abuse, domestic violence (each rated on a 0-4 scale), and neglect (rated on a 0-10 scale). We have also measured posttraumatic stress disorder (PTSD) using the Child and Adolescent Trauma Screen (CATS; Sachser et al., 2017) and depression using the 10-item Depression subscale from the Revised Children’s Anxiety and Depression Scale - short version (RCADS-short; Ebesutani et al., 2012). We have both child and carer report on these measures. The memory variables were derived from the Autobiographical Memory Test (AMT; Williams & Broadbent, 1986), which was delivered 1:1 with the young person by a trained researcher, according to standard instructions. Participants were asked to provide a specific memory in response to 10 cue words in the following order: happy, lonely, interested, hurt, surprised, sad, successful, angry, safe, and careless. These open-ended responses were then coded to identify memory specificity (as per standard coding procedures for this task), memory valence, memory importance, and the relational nature of the memory (See manuscript for further information about memory coding).Participants were recruited through children’s social services within two English local authorities as part of a larger study investigating mental health among young people in the English care system (Hiller et al., 2021).
Young people and their carers completed questionnaires about the child's mental health, and social workers answered questions about the child's maltreatment experience. The young person also completed the autobiographical memory test (AMT; Williams & Broadbent, 1986), which was delivered 1:1 with the young person by a trained researcher, according to standard instructions. Participants were given an explanation of what a specific memory is (i.e., a single event that happens at a specific time, place and happens over a period of one day or less) and provided with practice cue words and feedback (e.g. “that’s a good example” if they gave a specific memory, or “can you tell me any more about that?” if they needed to provide more specific details). To ensure understanding of the task, the participant had to complete two correct practice rounds before progressing to the main task. Participants were then presented with 10 cue words in the following order: happy, lonely, interested, hurt, surprised, sad, successful, angry, safe, and careless. Participants were given one minute to recall and describe a specific memory in response to each cue. If they gave a non-specific memory, they were prompted to give more detail, e.g. “Can you think of anything else about that?” If participants did not provide a memory, a prompt was given after 30 seconds to encourage them to describe the first memory they could think of, e.g. “It can just be the first thing that pops into your head when you see the word___”. Up to two prompts were given for each word, before proceeding to the next cue. The task was audio recorded.
Following transcription, the content of each memory (i.e., response to each cue word) was coded by a researcher blind to both the young person’s maltreatment history and mental health. All responses were coded for: specificity, valence, importance, and the relational nature of the memory. Where the participant described more than one memory, the first complete memory was coded (McCrory et al., 2017). For specificity, memories were coded as either (0) overgeneral or (1) specific. For valence, memories were coded as: (0) positive memory, (1) neutral memory, and (2) negative memory. For memory importance, a score of 0 reflected a ‘mild’ event; 1 reflected a ‘moderate’ event; and 2 reflected a ‘major’ event. For the relational nature of a memory, a score of 0 reflects a non-interpersonal memory; 1 reflects a witnessed memory; and 2 reflects an interpersonal memory.Data is fully anonymised, with the use of ID numbers for each participant instead of names.SPSS is required to view the data files
GJMeijer/DRAM: v0.1.1
No full textRoots can stabilise slopes against shallow landslides by mobilising their mechanical strength. This package contains the R code implementation of the Dundee Root Analytical Model (DRAM) for calculation of mechanical root reinforcement as function of direct shear displacements in soil (version 0.1.1). This model accounts for elasto-plastic root behaviour, three-dimensional root orientations, root failure through breakage or slippage, and a dynamically changing shear zone thickness.Please see the methodology in the associated paper
Data for "A comparison of the effects of initializing different thermosphere‐ionosphere model fields on storm time plasma density forecasts"
No full textThis dataset contains time-sequence data for modelling the thermosphere‐ionosphere system, used to test techniques for improving the accuracy of storm-time plasma density forecasts. The set includes data derived from observations during four periods in October and November 2003, two of which were normal runs and two were storm conditions, using the Thermosphere-Ionosphere-Electrodynamics General Circulation Model (TIEGCM). The remaining data sequences were derived by assimilating different sets of model fields from the storm-time data into the associated normal run data.Full details of the methodology may be found in the 'Method' section of the associated paper.The data files are in NetCDF format
Dataset for Synthesis of Photocatalytic Pore Size-Tuned ZnO Molecular Foams
No full textRaw data files for XRD, HPLC, UV dosage, ICPMS, Eeo, MicroCT and hydrodynamic calculations associated with manuscript titled "Synthesis of Photocatalytic Pore Size-Tuned ZnO Molecular Foams"
XRD contains raw data of XRD spectra used to analyse crystallinity and crystal phase of ZnO samples.
HPLC contains the raw data used to produce degradation profiles of carbamazepine when exposed to the photocatalyst. UV dosage contains the raw data used to plot degradation against UV irradiation supplied to allow for greater analysis between flow rates of reactor.
ICPMS contains the raw data collected to analyse the concentration of metal in the pollutant stream, allowing for analysis of material stability.
Eeo contains the calculations used to work out the electrical energy efficiency of the system, allowing for analysis of efficiency when operating the reactor under different conditions.
MicroCT is the raw data collected from analysis of the 3D reconstruction of the samples, used to analyse the pore structure (size, sphericity, ect)
Hydrodynamic calculations contains the calculations conducted to understand the reactor system and to calculate key parameters allowing for the discussion of the reactor.XRD - sampling between 2 Theta of 20 - 90 with Cu K alpha xrays.
HPLC - degradation experiments used 1 mL samples taken every 15 or 30 minutes. Analysis was performed on a Thermo Scientific Ultimate 3000 liquid chromatograph with a UV detector. CBZ analysis used a Thermo Scientific Acclaim 120 C18 column (3.0 X 75.0 mm, particle size 3.0 µm) and a Thermo Scientific Acclaim 120 C18 guard column (R) 120 C18 (3.0 X 10.0 mm, particle size 5.0 µm) The mobile phase was made up using 5.0 mM phosphoric acid and acetonitrile 70:30 (v:v) with a flow rate of 0.8 mL min-1, injection volume of 20 µL and detection wavelength of 285 nm.
ICPMS - All samples, standards and blanks, were spiked with internal standard elements Be, In, and Re. The Zn concentration was calibrated using six synthetic standards prepared from a 1000 ppm Inorganic Ventures (VA, USA) standard.
MicroCT - Data collected using a Nikon XT H 225 ST using a 178 kV x-ray source and 0.708 second exposure time, 3141 projections and 4 frames per projection and analysed using Thermo Scientific Avizo Software 9 3D data visualisation software
Data sets for "Structure of diopside, enstatite and magnesium aluminosilicate glasses: A joint approach using neutron and x-ray diffraction and solid-state NMR"
No full textData sets used to prepare Figures 1, 3, 4, 6 and 12-20 in the Journal of Chemical Physics article entitled "Structure of diopside, enstatite and magnesium aluminosilicate glasses: A joint approach using neutron and x-ray diffraction and solid-state NMR." The data sets refer to the measured and modelled structure of several magnesium containing glasses.The data sets were collected using the methods described in the published paper.The data sets were analysed using the methods described in the published paper.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
Dataset for "Computational Modelling and Machine Learning Approaches Towards Understanding Asymmetric Catalytic Organic Reactions"
No full textFor 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.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
Dataset For "Assessing a new Frequency Modulation architecture for artificial large area skin-like sensory array deployment in robotic platforms"
No full textEvaluation of FM architecture reconstruction accuracy at varying Frequencies using I/Q method. The data input is a constant sinusoildal for all channels from a function generator. The Hardware converted in FM and all channel where mixed together. The software reconstructed each signal tuning to individual channels.The data are a log from the acquisition/processing software
Data and code for "Consolidated Amateur Radio Signal Reports as Indicators of Intense Sporadic E Layers"
No full textThis 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.Full details of the methodology used may be found in the associated manuscript.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
Dataset related to the article "Frequency combs with multiple offsets in THz-rate microresonators"
No full textThe dataset contains supplementary materials regarding the article "Frequency combs with multiple offsets in THz-rate microresonators", published in Optics Express (OSA Journal). The materials provided include data files corresponding to the figures in the paper and labelled correspondingly. Uploading this dataset provides extra insight and precision into the paper's figures. The data is formatted as "*.fig" files and can be opened using MATLAB & Simulink software. The raw data can be extracted from the data files by following the routines presented in the "Community" section at https://uk.mathworks.com/.The data presented in the dataset is the result of the solution of the differential equations decribed in the main text of the manuscript. All nessesary parameters and references for the methods used can be found in the figures captions and paper's appendix
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