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Data from the parametric analysis of masonry buttressed arches with limit analysis subjected to vertical self-weight plus a proportional concentrated vertical live load applied at mid-span
No full textFor each one of the simulations performed from the parametric analysis of masonry buttressed arches with limit analysis subjected to vertical self-weight plus a proportional concentrated vertical live load applied at mid-span, this database contains a .txt, a .vtk and a .png file. In the .txt file the elapsed time and the collapse multiplier of each simulation can be found. The .vtk file contains all the geometry and displacement values of every masonry buttressed arch. Finally, the .png file presents the collapse mechanism obtained
Dataset for "Machine learning outperforms clinical experts in classification of hip fractures"
No full textHip fractures are a major cause of morbidity and mortality in the elderly, and incur high health and social care costs. Given projected population ageing, the number of incident hip fractures is predicted to increase globally. As fracture classification strongly determines the chosen surgical treatment, differences in fracture classification influence patient outcomes and treatment costs. We aimed to create a machine learning method for identifying and classifying hip fractures, and to compare its performance to experienced human observers. We used 3659 hip radiographs, classified by at least two expert clinicians. The machine learning method was able to classify hip fractures with 19% greater accuracy than humans, achieving overall accuracy of 92%.
This data set contains the source data for figures 2 and 4, which are the main Results figures. Data are given in both csv and MAT file formats. The MATLAB scripts for generating the figures are also provided.Machine learning recognition of the hip joint in antero-posterior (AP) pelvis x-rays. Identification and classification of hip fractures using machine learning. Anonymised x-rays were obtained, with ethical approval, from North Bristol NHS Trust and the Royal United Hospital NHS Foundation Trust.The Caffe 1.0 machine learning system was used to generate the machine learning algorithms. MATLAB (version 2017) was used to process training and test data, and to analyse output.The data is organised clearly into the source data for each figure
Dataset for "Comparing the Performances of Force Fields in Conformational Searching of Hydrogen Bond-Donating Catalysts"
No full textThis dataset contains all of the fully optimised structures (from force field conformational searches and DFT) used in the work titled "Comparing the Performances of Force Fields in Conformational Searching of Hydrogen Bond-Donating Catalysts". Twenty organic molecules were conformationally searched with eight force fields (OPLS3e, OPLS-2005, MMFF, MMFFs, AMBER*, OPLS, MM2* and MM3*) and all of the conformer structures were geometry optimised at the M06-2X/6-31G(d) level of theory and single-point energies of the resulting minima were calculated with the M06-2X/def2-TZVPP level of theory. This dataset contains the .mol2 files that correspond to the conformer structures found by the force fields, and the .out files for the DFT-optimised minima and the single-point energies. Also provided are .csv files containing all of the conformer energies according to the force fields and DFT.Conformational searches were performed with the force fields available in Schrödinger’s MacroModel v12.6 (OPLS3e, OPLS-2005, MMFF, MMFFs, AMBER*, OPLS, MM2* and MM3*) on each of 20 molecules. Aside from the force field potentials, the other settings used in the conformational searches were as follows: solvent was set to “None” (gas-phase); the energy minimization method was set to “Polak-Ribiere Conjugate Gradient” (PRCG), converging on the gradient with convergence threshold set to 0.001; the search method was set to “Mixed torsional/Low-mode sampling” with the energy window for saving structures set to 50 kJ mol-1 and the maximum atom deviation for structures to be considered different conformers was set to 0.25 Å.
All DFT calculations were performed using the Gaussian 16, Revision A.03 software. Geometry optimizations were performed on all conformers of all molecules at the M06-2X/6-31G(d) level of theory in the IEFPCM(benzene) solvent model. Once all of the conformer structures had reached minima and were stationary points, single-point energies were calculated at the M06-2X/def2-TZVPP IEFPCM(benzene) level of theory. This level of theory was chosen since it has previously been used with success in previous reaction modelling studies.Schrödinger MacroModel v12.6; Gaussian 16, Revision A.03Each of the 20 molecules in the dataset was given a nickname that is used for the calculation files. The molecule numbers (used in the publication) and 2D molecular structures that these nicknames correspond to can be found from the images "molecule_names_and_structures_1.jpg" and "molecule_names_and_structures_2.jpg".
Within each molecule directory, there is one directory for each force field that was able to conformationally search that molecule (format: /). Within the directories are the .mol2 files that correspond to the force field structures from the conformational searches. As well as the force field structures, the directories each contain a "mo62x_6-31Gd" directory that contain the M06-2X/6-31G(d) optimised minima as Gaussian .out files and the M06-2X/def2-TZVPP//M06-2X/6-31G(d) single-point energy calculations as "_SPEopt.out" files.
The "csvs" directory contains one .csv file for each molecule, each containing all of the force field and DFT energetic data for all conformers from each force field. The columns of each .csv data file are:
conf: The conformer numbers from the searches
FFE: The energies of the conformers accourding to the force fields
Structure: The filenames of the DFT minima
E_SPC: The single-point corrected DFT energy
E: The uncorrected M06-2X/6-31G(d) energy
ZPE: The zero-point energy
H_SPC: The single-point corrected enthalpy
T.S: The product of the temperature (298.15 K) and the entropy
T.qh-S: The product of the temperature and the quasi-harmonic entropy
G(T)_SPC: The single-point corrected Gibbs free energy
qh-G(T)_SPC: The single-point corrected quasi-harmonic Gibbs free energ
Dataset for "Optimisation of processing conditions during CVD growth of 2D WS2 films from a chloride precursor"
No full textThe dataset represents the results of a CVD growth study of monolayer WS2 films on sapphire substrates and underpins the figures in the main manuscript of "Optimisation of processing conditions during CVD growth of 2D WS2 films from a chloride precursor" that has appeared in the Journal of Materials Science. The manuscript describes an annealing protocol that was developed for the Oxford Instruments Nanofab cold wall CVD reactor to optimise the optical properties of the films. The improvement in quality is demonstrated through a systematic analysis of Raman and photoluminescence spectra and line shapes, including 2D maps generated across large area samples. Atomic force microscopy is used to confirm that the films are indeed uniform single monolayers. Finally, a wet transfer process from sapphire to Si/SiO2 substrates is used to demonstrate that the quality of the films remains unaffected.Data either represent the raw experimental datafiles as captured with our measurement apparatus, or parameters extracted directly from these raw data files using standard fitting practices.Samples were grown in an Oxford Instruments Nanofab cold-wall CVD reactor. Raman and photoluminescence data were collected using a Renishaw inVia confocal Raman microscope and AFM images were captured with an Asylum MFP-3D atomic force microscope in non-contact mode.All data uploaded as readily accessible text or Excel files
Dataset for "Comparison of Cyclic and Linear Poly(lactide)s Using Small Angle Neutron Scattering"
Get PDFNeutron scattering data of various cyclic and linear poly(lactide) samples (PLA). Samples were measured in solution at 1 wt% in deuterated acetone and THF over a q range of up to 0.003 to 0.53 Angstroms^-1. Data measured at Institut Laue Langevin (ILL), Grenoble, France Molecular weights range from 18,330 to 74,441 g mol^-1, with cyclic and linear samples generally having comparable molecular weights (i.e. weights of samples C1 and L1 are similar). This data allows for in depth comparison of novel cyclic and linear polymers at different temperatures, solvents, molecular weights and microstructures of PLA (given the chiral centre of lactide we were able to compare heterotactic, atactic PLA and isotactic PLLA).
Specifically, this dataset contains intensity and q data which can be plotted in its current form or fitted to various models to give data about polymer-solvent interactions and scaling exponents among other information.SANS measurements were performed on the D11 SANS instrument at the Institut Laue Langevin (ILL), Grenoble, France with a variable temperature sample block for measurements at 15 and 40 °C. All samples were dissolved in acetone-d6 or THF-d8 at 1 wt% and scattered neutron intensities were collected. Acetone is the θ solvent for PLA and THF is considered to be a “good” solvent for PLA, commonly used for routine analysis in GPC, MALDI-TOF etc. The sample-to-detector distance was varied between 1.7 and 8 m for all samples to cover a range of q from 0.018 to 0.52 Å⁻¹. For some samples, an additional sample-to-detector distance was employed to give low q measurements down to 0.003 Å⁻¹. The scattering variable q is expressed in terms of the neutron wavelength and scattering angle as q = (4π/λ)sin(θ/2) where the neutron wave-length was λ = 6 Å⁻¹. Absolute scattering intensities are given corrected for scattering from the empty sample cell, for detector efficiency and the presence of background intensity using standard methods.Software used to collect data is unique to ILL facility which uses a neutron source (Uranium). Similar facilities exist across the world (ISIS in UK for instance). Viewing the data requires only Excel and modelling can be done using SASview 5.04 (free software) as described in the associated publication (we used custom RPA models).Each attached datafile refers to a sample run with specific temperatures, solvents and the polymer sample used listed in the title of the sheet. These relate to polymer samples in the supporting information of the associated publication
Dataset for "Intelligent Mechanochemical Design of Amorphous Solid Dispersions"
No full textThe entire data supports the research publication and can be divided in 3 parts:
1. Training data (Raw PXRD and DSC data and its description of the labelling contained in the Documentation.zip);
2. Excel-files that are the input of the algorithm (Results.xlsx contains reaction outcomes/ Chem.xlsx contains all chemical descriptors for used molecules; both are in the Documentation.zip);
3. Code (Python algorithm that uses the excel-files from the previous point to generate predictive capabilities).The methodology is described in the supporting paper
Dataset for "Asymmetric Backward Peaking Radiation Pattern from a Relativistic Particle Accelerated by Lightning Leader Tip Electric Field"
Get PDFThe purpose of the data is to mathematically model radiation intensity and patterns around a single charged relativistic/non-relativistic particle (electron) specifically for the bremsstrahlung process where the particle is assumed to be rotating in anti-clockwise direction. The dataset consists of four separate Maple worksheets. The first one models the bremsstrahlung particle trajectory. The second one models particle velocity from the leader tip electric field that accelerates particles to relativistic speeds. The third and fourth are worksheets that model the radiation patterns of the bremsstrahlung process around a charged relativistic/non-relativistic particle and it incorporates all the information used in first and second Maple worksheets about particle trajectory and the leader tip electric field, and hence the particle velocity arising from the electric field.
Version 2 of this dataset introduces two additional resources:
1. Maple code "Extended Bremsstrahlung to High Density Mediums" models the bremsstrahlung radiation pattern in high density mediums.
2. Supplementary PDF file "Bremsstrahlung In High Density Mediums" is an extension of the published bremsstrahlung process mathematical model "Asymmetric Backward Peaking Radiation Pattern from a Relativistic Particle Accelerated by Lightning Leader Tip Electric Field" into different, high density mediums.The .mw files are Maple worksheets, written using Maple software version 2018.2. At the time of simulation, this operated on both Windows 64-bit and macOS X Catalina.The mathematical Maple code is just the mathematical code version of the actual, original theory created from scratch on paper. Maple code is just used to simulate the constructed theory. In order to run the code, start from the very beginning of the code where it says `restart;`. In addition, `restart;` is just there to clear the memory of the Maple software every time when simulating new results with new parameters or with different equations. This enables Maple to get rid of any unrequired numbers, definitions or assumptions that could cause confusions in the results of the new simulation.
Supplementary PDF file "Bremsstrahlung In High Density Mediums" is an extension of the bremsstrahlung process mathematical model into different, high density mediums. The final equation presented in the publication defining novel radiation patterns has been extended to processes taking place in different mediums by changing the speed of emitted electromagnetic radiation from the speed of light in vacuum, "c", to the speed of light in different mediums. This in turn reveals a second novel asymmetry which is an asymmetry of the previously introduced novel bremsstrahlung asymmetry. Under vacuum conditions where the speed of emitted electromagnetic radiation is the speed of light in a vacuum, "c", there is no asymmetry in the novel bremsstrahlung asymmetry about an axis perpendicular to the velocity vector (or direction of motion). When the particle travels and radiates in high density mediums such as water, where the speed of emitted electromagnetic radiation reduces, the novel bremsstrahlung asymmetry is no longer symmetric about an axis perpendicular to the velocity vector (bremsstrahlung asymmetry does not occur at same magnitude between forward and backward peaking lobes)
Dataset supporting "In situ X-ray reflectivity and GISAXS study of mesoporous silica films grown from sodium silicate solution precursors"
No full textThis 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.Full details of the methodology can be found in the Experimental section of the associated paper.The XRR data were normalised.All the data are plotted in Igor Pro software, https://www.wavemetrics.com/.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
Dataset for "A consensus building study to define the role of a ‘clinical’ pharmacy technician in a Primary Care Network environment in England"
Get PDFQuantitative and qualitative responses from three surveys administered via Online Surveys as part of a Delphi process. The subject of the surveys was defining the role of a 'clinical' pharmacy technician using Likert scale quantitative and qualitative responses.
The purpose behind data collection was to create a set of criteria to define the role of a 'clinical' pharmacy technician across a number of pharmacy sectors. The contributors had collective occupational and policy expertise of the topic.This research required the participation of a panel who were occupational and policy experts on the topic, they were purposefully recruited to the study.
Content for the surveys was created from literature searches and panel feedback. The Delphi method was used, three Rounds of surveys were distributed via the online platform 'Online Surveys'.
The raw data presents the responses from each contributor by question, including both the quanitiative (Likert response) and qualitative comments using free-text boxes. The data has been downloaded from the Online Surveys platform and should be interpreted as the full responses from each of the contributors for each of the three survey rounds.
For the purpose of the study summary statistics were summated for the criteria included in each round. An inductive approach was used to group the qualitative data, identifying key comments and themes to support the interpretation of the quantitative ranking data.Data has been anonymised.Microsoft Excel required to view the dataData has been downloaded from Online Survey platform organised by question
Interview transcripts of addiction therapists and recovering drug service users
Get PDFThis dataset includes anonymised transcripts of in-depth interviews with 7 addiction therapists and 7 recovering drug service users. All names in the interviews are pseudonyms. The interviews were collected in order to access people's lived experience perspectives of relapse into substance misuse, with semi-structured questions focusing on the felt experience of relapse as well as the perceptions of recovery thereafter.This study used interpretative phenomenological analysis. Data were collected using individual, semi-structured interviews with 14 participants. The sample was recruited purposively to ensure access to the desired data (i.e., the phenomenon of interest). Participant criteria as well as a semi-structured interview guide were designed. Each interview lasted between 1.5 and 2 hrs and was audio recorded, transcribed verbatim, anonymised by using pseudonyms and subsequently analysed. This dataset includes all 14 transcripts in MS Word format. All names referred to in these documents are pseudonyms
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