Find research datasets worth reusing

opencc-by-4.0Dec 2021View details →

Data and materials for "Crystallization kinetics of atomic crystals revealed by a single-shot and single-particle X-ray diffraction experiment"

XFEL diffraction data and simulation codes associated with publication "Crystallization kinetics of atomic crystals revealed by a single-shot and single-particle X-ray diffraction experiment" (https://doi.org/10.1073/pnas.2111747118). <a href="https://zenodo.org/api/files/6b7e2270-da94-43ea-8cb7-24db901d6d47/Fig1A.txt?versionId=22020722-9489-427b-b2a3-8a5577542679">Fig1A.txt</a> is the 2D array data of the accumulated diffraction image. <a href="https://zenodo.org/api/files/6b7e2270-da94-43ea-8cb7-24db901d6d47/Fig2A.txt?versionId=f53f0a51-20f0-4aaa-b2f3-7ac284e5a39a">Fig2A.txt</a>, <a href="https://zenodo.org/api/files/6b7e2270-da94-43ea-8cb7-24db901d6d47/Fig2B.txt?versionId=a7a31743-446f-4b60-84fc-8d06383bd852">Fig2B.txt</a>, <a href="https://zenodo.org/api/files/6b7e2270-da94-43ea-8cb7-24db901d6d47/Fig2C.txt?versionId=d79d2068-2530-4ee6-95fc-b38b4ee8bda5">Fig2C.txt</a> are the 2D arrays of the single-shot diffraction images. The unit is electronvolt per pixel. <a href="https://zenodo.org/api/files/6b7e2270-da94-43ea-8cb7-24db901d6d47/Python%20script.ipynb">Python script.ipynb</a> includes the simulation codes for the single-shot streak patterns and the integrated powder diffraction pattern.

opencc-by-4.0Mar 2022View details →

Raw diffraction data for CCDC 2068271-2068272

Raw diffraction data for linear polymers CCDC 2068271-2068272.

opencc-by-4.0Mar 2024View details →

Massive Compression for High Data Rate Macromolecular Crystallography: Impact on Diffraction Data and Subsequent Structural Analysis

This is a dataset containing raw "uncompressed" diffraction data from  test sample. Data are collected on a lysozyme sample at 7.5 keV for a S-SAD experiment at the AMX beamline using an EIGEr 9M detector. The compression used, to generate the cbf files can be derived from the filenames:  BINx: pixel binning by a factor x SUMx: frame summing by a factor x  J2Kx: JPEG2000 compression used with a factor of x HCOMPx: Hcompress used with a scale factor x  For example: lyso_BIN2_SUM2_HCOMP4 was compressed using 2x pixel binning + 2x frame summing + Hcompress with scale of 4.  More information will be included after publication, in the meantime, please contact author if details about processing are required. All zstd tar directories contain the cbf files, ready to be processed.  All data were collected at the AMX beamline at the NSLS-II using a DECTRIS EIGER X 9 M detector.    See more details from the related work (xds.inpo files included)

opencc-by-4.0Apr 2019View details →

X-ray diffraction images for coenzyme F420H2 oxidase (FprA) from M. thermolithotrophicus.

Anomalous data collected at ESRF (Grenoble, France) using beamline ID23-1. The crystal (Crystal form 2) was in the presence of the crystallophore Tb-Xo4.   Related Publication: Engilberge et al. (2019)

opencc-by-4.0Jul 2019View details →

Synchrotron diffraction images for the 0.72-Å crystal structure of perdeuterated human myelin protein P2

3600 synchrotron X-ray diffraction images used to refine the structure of perdeuterated human myelin protein P2 at 0.72-Å resolution. Processing files are included. The data were collected on the P11 synchrotron beamline at PETRAIII/DESY, Hamburg.

opencc-byOct 2019View details →

Micro-Laue diffraction data used in the publication 'Dislocation density distribution at slip band-grain boundary intersections'

The Ti-Bi.xml file is an indexed data set from a differential aperture X-ray micro-Laue diffraction experiment at beamline 34-ID-E, Advanced Photon Source, USA. To obtain strain and rotation field the data need to be feed into LaueGo as specified in <a href="https://www.aps.anl.gov/Science/Scientific-Software/LaueGo">https://www.aps.anl.gov/Science/Scientific-Software/LaueGo</a> The GND_data_Zenodo.mat is a Matlab file containing the rotation fields and GND density results. The data structure is explained below: GND_rho_2D and GND_rho_3D are the density of the 33 types of dislocations for all 31 slices of data. Each slice is a 4462x33 matrix where the columns are 33 types of dislocations specified in 'sliplabels'. Each columns has 4462 points giving rise to the 194x23 pixel size image of each slice of data. GND_total_2D and GND_total_3D are the total dislocation density maps in 2D and 3D. Each cell is a slice of the 3D data with 194x23 pixels. For more information, please contact Dr Ben Britton: b.britton@imperial.ac.uk

restrictedcc-by-4.0Aug 2024View details →

X-ray Diffraction Data Investigating Charge Density Waves in CsV3Sb5

<h1>## Description of DFXM data on CsV3Sb5 collected at 6 ID-C of the Advanced Photon Source of Argonne National Lab ##</h1> <h2>Overview</h2> This repository contains darkfield X-ray microscopy images of CsV3Sb5 collected at the (1/2 1/2 1/4), (1/2 1/2 1/2), (1 1 2), and (2 2 0) Bragg peaks. The experiment was conducted at Sector 6-ID-C of the Advanced Photon Source (APS) at Argonne National Laboratory in March of 2023.  Corresponding APS beamline scientist: Zahir Islam <h1># Data Structure</h1> The data is labeled with a prefix to establish the author, experiment type, and experiment date:     JPlumb-DFXM-Mar2023 Within each experimental folder, there are several subdirectories that contain relevant experimental files:     "data" Folder:         Contains subfolders labeled by scan numbers in the format S### (e.g., S001, S002).         Raw data is collected and stored as 16-bit grayscale TIFF images.         Each scan represents either a single rocking curve imaging (RCI) scan, with a stack of images that were taken at various theta positions for a given sample location and two theta Bragg angle, or a time series scan that contains a stack of images taken over time, at a static theta position, and with variying sample temperature.      See Scan Group description below to learn which type of scan each folder represents.     "logs" Folder:         Contains experimental logbooks.     "structureFiles" Folder:         Contains .cif files with lattice parameters of different material structures (alpha and beta phases of NaMnO2).     "referenceImages" Folder:         Includes optical microscope images of the sample in the as-measured state for reference.     "motors" Folder:         Contains CSV files corresponding to each scan folder. These files include motor positions (theta, two-theta, XYZ) and other relevant experimental parameters.     "scripts" Folder:         Contains basic analysis scripts for different scan groupings. Scans are grouped based on similarities and the intent behind their measurements.     "cryostatData" Folder:         Contains data from the cryostat, recording sample temperature at various times throughout the experiment.     "results" Folder:         Contains pre-processed maximum intensity projection images for each scan, providing a quick overview of the collected data. December 2023 Experiment Scan Groups Scan Group A:     hkl - (0.5, 0.5, 0.25)     # of Scans - 1     Scan #s - 1     Temperature - 3.2 K     Exposure Time - 10 seconds     X-ray Energy - 20 keV     Total Magnification - 26x     Effective Pixel Size - 2.115 um/pixel     Description - Single scan used for quick code testing. Scan Group B:     hkl - (0.5, 0.5, 0.25)     # of Scans - 121     Scan #s - 1 to 121     Temperature - 3.2 K     Exposure Time - 10 seconds     X-ray Energy - 20 keV     Total Magnification - 26x     Effective Pixel Size - 2.115 um/pixel     Description - 0.25L peak RCI scans collected over an array of sample locations  Scan Group C:     hkl - (0.5, 0.5, 0.5)     # of Scans - 121     Scan #s - 122 to 242     Temperature - 3.2 K     Exposure Time - 10 seconds     X-ray Energy - 20 keV     Total Magnification - 26x     Effective Pixel Size - 2.115 um/pixel     Description - 0.5L peak RCI scans collected over an array of sample locations Scan Group D:     hkl - (1, 1, 2)     # of Scans - 1     Scan #s - 243     Temperature - 3.2 K     Exposure Time - 25 seconds     X-ray Energy - 20 keV     Total Magnification - 130x     Effective Pixel Size - 0.050 um/pixel     Description - High-resolution, fine RCI of structural peak Scan Group E:     hkl - (2, 2, 0)     # of Scans - 1     Scan #s - 244     Temperature - 3.2 K     Exposure Time - 5 seconds     X-ray Energy - 22 keV     Total Magnification - 130x     Effective Pixel Size - 0.050 um/pixel     Description - High-resolution, fine RCI of structural peak Scan Group F:     hkl - (2, 2, 0)     # of Scans - 3     Scan #s - 245 to 247     Temperature - 3.2 K     Exposure Time - 5 seconds     X-ray Energy - 22 keV     Total Magnification - 130x     Effective Pixel Size - 0.050 um/pixel     Description - Coarse RCI of structural peak taken at 3 x positions at 3.2 K Scan Group G:     hkl - (2, 2, 0)     # of Scans - 3     Scan #s - 248 to 250     Temperature - 87 K     Exposure Time - 5 seconds     X-ray Energy - 22 keV     Total Magnification - 130x     Effective Pixel Size - 0.050 um/pixel     Description - Coarse RCI of structural peak taken at 3 x positions at 87 K Scan Group H:     hkl - (2, 2, 0)     # of Scans - 3     Scan #s - 251 to 253     Temperature - 120 K     Exposure Time - 5 seconds     X-ray Energy - 22 keV     Total Magnification - 130x     Effective Pixel Size - 0.050 um/pixel     Description - Coarse RCI of structural peak taken at 3 x positions at 120 K Scan Group I:     hkl - (2, 2, 0)     # of Scans - 6     Scan #s - 254 to 259     Temperature - 93 K, 94 K, 94.1 K, 94.2 K, 94.3 K, 94.4 K     Exposure Time - 5 seconds     X-ray Energy - 22 keV     Total Magnification - 130x     Effective Pixel Size - 0.050 um/pixel     Description - Coarse RCI taken at various temperatures through the transition (warming) Scan Group J:     hkl - (2, 2, 0)     # of Scans - 1     Scan #s -      Temperature -      Exposure Time - 5 seconds     X-ray Energy - 22 keV     Total Magnification - 130x     Effective Pixel Size - 0.050 um/pixel     Description - Static theta images taken continuously during warming from 89.4 K and up Scan Group K:     hkl - (2, 2, 0)     # of Scans - 1     Scan #s -      Temperature -      Exposure Time - 5 seconds     X-ray Energy - 22 keV     Total Magnification - 130x     Effective Pixel Size - 0.050 um/pixel     Description - Static theta images taken continuously during warming from 96 K and up Scan Group L:     hkl - (2, 2, 0)     # of Scans - 1     Scan #s -      Temperature -      Exposure Time - 5 seconds     X-ray Energy - 22 keV     Total Magnification - 130x     Effective Pixel Size - 0.050 um/pixel     Description - Static theta images taken continuously during warming from 126 K and up <h2># Data Processing and Analysis</h2> Standard DFXM data processing involves fitting a Gaussian curve to the theta-dependent intensity curve of each pixel in a rocking curve imaging scan. Plotting various gaussian fit parameters for each pixel creates parameter maps that highlight different sources of contrast. Basic analysis scripts (ex. MR23_SGA_basicAnalysis.py) are included for all scan groups in this repository. All analysis is done in Python 3, using various free packages and self-defined scripts are stored in a sub folder named DiffractionMaster. The code is updated as of June 2024. <h2># Contact Information</h2> For any questions or further information, please contact:     Jayden C. Plumb: jaydencplumb@gmail.com This dataset and associated documentation are part of research conducted at the Advanced Photon Source, Argonne National Laboratory and funded through the National Science Foundation and Department of Energy and under the supervision of host institution UC Santa Barbara. Please cite appropriately if used in your work.   <h1>## Description of HDRM data on CsV3Sb5 collected at ID4B QM2 of the Cornell High Energy Synchrotron Source ##</h1> <h2>Overview</h2> This repository also contains high dynamic range mapping analysis data of CsV3Sb5 collected in the 35 K to 300 K range at different cooling rates. The experiment was conducted at the QM2 beamline of the Cornell High Energy Synchrotron Source (CHESS) in February of 2023. Corresponding CHESS beamline scientist: Suchi Sarker. X-TEC machine learning algorithm was perform by Krishnanand  Mallayya. Magnetic characterization accompaning the diffraction data on three samples of the batch was performed by Andrea Capa Salinas at the Materials Research Lab's Low Temperature facilities at UC Santa Barbara. <h1># Data structure and analysis</h1> "HDRM_Repository_Data" folder contains both: X-TEC analysis of HDRM data, and magnetization data. .txt files have the naming: "CrystalX_Fast/Slow_cool_CDW" and correspond to X-TEC analysis data with straightforward naming. Each can have up to four columns. Column objects are: T (K): Temperature 2x2x2:  Cluster average intensity for a half-type peaks whose average intensity tracks a similar temperature-dependent trajectory 2x2x2+2x2x4: Cluster average intensity for a half-type peaks mixed with quarter-type peaks whose average intensity tracks a similar temperature-dependent trajectory. .dat files have the naming: "GP-CVS-1-X-mass(mg)_FC/ZFC-field(Oe)" and have the standard Quantum Design MPMS3 data file format. We extract "Temperature (K)", "Magnetic Field (Oe)" and "Moment (emu)" to calculate magnetic susceptibility and volumetric susceptibility of three samples in the batch used for HDRM and DFXM experiments.

opencc-by-4.0Dec 2022View details →

Data from: Microcrystal Electron Diffraction (MicroED) Structure Determination of a Mechanochemically Synthesized Co-crystal not Affordable from Solution Crystallization

Solid-state grinding can provide “mechano-distinctive” cocrystals that are not accessible from solutions. Herein, we demonstrate the structure determination of a powdered mechano-distinctive cocrystal of 2-aminopyrimidine and succinic acid in a 2:1 molar ratio using microcrystal electron diffraction.

opencc-by-4.0Dec 2022View details →

Diffraction data of thaumatin (Radiation damage)

Diffraction data of thaumatin (Radiation damage) Research Title: Radiation damage on thaumatin: A case study of crystals that are larger than the microfocusing X-ray beam

openbsd-2-clause-netbsdApr 2023View details →

Data from Imaging and structure analysis of ferroelectric domains, domain walls, and vortices by scanning electron diffraction

Direct electron detectors in scanning transmission electron microscopy give unprecedented possibilities for structure analysis at the nanoscale. In electronic and quantum materials, this new capability gives access to, for example, emergent chiral structures and symmetry-breaking distortions that underpin functional properties. Quantifying nanoscale structural features with statistical significance, however, is complicated by the subtleties of dynamic diffraction and coexisting contrast mechanisms, which often results in low signal-to-noise and the superposition of multiple signals that are challenging to deconvolute. Here we apply scanning electron diffraction to explore local polar distortions in the uniaxial ferroelectric Er(Mn,Ti)O3. Using a custom-designed convolutional autoencoder with bespoke regularization, we demonstrate that subtle variations in the scattering signatures of ferroelectric domains, domain walls, and vortex textures can readily be disentangled with statistical significance and separated from extrinsic contributions due to, e.g., variations in specimen thickness or bending. The work demonstrates a pathway to quantitatively measure symmetry-breaking distortions across large areas, mapping structural changes at interfaces and topological structures with nanoscale spatial resolution.

openJun 2023View details →

Raw diffraction data for CCDC 2268114

Raw diffraction data for CCDC 2268114.

opencc-by-4.0Aug 2023View details →

The nanoscale ordering of cellulose in a hierarchically structured hybrid material revealed using scanning electron diffraction

Scanning Electron Diffraction data and Python Notebooks used for data analysis of cellulose nanofiber orientation in the cell walls of composite material, transparent wood. The notebooks can be used to create Figures 1c, 3a and 5d in publication "The nanoscale ordering of cellulose in a hierarchically structured hybrid material revealed using scanning electron diffraction".

opencc-by-4.0Aug 2023View details →

X-Ray diffraction images from a crystal of the NTD domain of D. radiodurans DdrC - Crystal form xMJ7102

Dimer of the N-terminal domain (NTD) of DNA-Damage Response Protein C (DdrC) from Deinococcus radiodurans. Crystal Form xMJ7102

opencc-by-4.0Oct 2023View details →

Data sets for diffraction images of TsaBgls (Flexible L3 loop)

Data sets for diffraction images of TsaBgls Data I: TsaBgl-Data1_P1.zip (PDB code: 8WFT) Data II: TsaBgl-Data2_P1.zip (PDB code: 8WFU) Data III: TsaBgl-Data3_P212121.zip (PDB code: 8WFV) Data IV: TsaBgl-Data4_P212121.zip (PDB code: 8WFW)

Clinical Performance of the Asqelio™ Trifocal Diffractive Intraocular Lens

ClinicalTrials.gov study NCT06935565. IPD Sharing: UNDECIDED. Countries: 1. Publications: 0.

Selection of Aspheric Diffractive Multifocal Intraocular Lens (IOLS) Based on Corneal Wavefront

ClinicalTrials.gov study NCT00999492. IPD Sharing: Not stated. Countries: 1. Publications: 0.

Comparison of Two Non-diffractive Enhanced Monofocal Intraocular Lenses

ClinicalTrials.gov study NCT06345820. IPD Sharing: UNDECIDED. Countries: 1. Publications: 0.

Light Diffraction Glasses in Preventing and Controlling Myopia in Adolescents

ClinicalTrials.gov study NCT06927414. IPD Sharing: UNDECIDED. Countries: 1. Publications: 0.

closedIPD-NOFeb 2026View details →

Comparision of Visual Outcomes and Patient Satisfaction Between Two Diffractive Trifocal Intraocular Lenses

ClinicalTrials.gov study NCT04655274. IPD Sharing: NO. Countries: 1. Publications: 0.

ACRYSOF® Restor Apodized Diffractive IOL Postmarket Evaluation of Clinical Outcomes and Life-Style Visual Performance RESTOR IOL SN60WF IOL (Control Group)

ClinicalTrials.gov study NCT00345111. IPD Sharing: Not stated. Countries: 1. Publications: 0.