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669 results for “ATOM”
Dataset of "Marcus cross relation in the space of H-atom abstraction reactions boosted through off-diagonal thermodynamics"
<p>Proton-coupled electron transfer (PCET) and hydrogen-atom transfer (HAT) reactions play critical roles in biological processes and modern organic synthesis. The kinetics of these processes can align with the principles described in the renowned Marcus cross relation (MCR), a framework initially formulated to describe electron transfer mechanisms. The MCR provides an outstanding link between the kinetics of PCET/HAT reaction involving two distinct reactants and two related auxiliary self-exchange reactions – each between a molecule of one of the reactants and its coupled radical. In this study, we investigate the applicability and limitations of the canonical MCR across over 300 PCET and HAT reactions, providing a comprehensive theoretical analysis. Our findings reveal the need for an enhanced framework that incorporates ‘off-diagonal’ thermodynamic factors—asynchronicity and frustration. Of these factors, asynchronicity, which quantifies the imbalance between the proton vs. electron transfer components of the reaction, is identified as the dominant contributor to the improved predictive accuracy of the MCR. Notably, the incorporation of off-diagonal thermodynamics yields a more pronounced enhancement for HAT reactions than for PCET reactions. This advancement offers a refined theoretical basis for understanding H-atom abstraction mechanisms and underscores the importance of off-diagonal effects in PCET/HAT chemistry.</p>
AIMEl-DB: Atomic Properties for 44K small organic molecules
<h3>AIMEl-DB: Atomic Properties for 44K small organic molecules</h3> <p>This dataset comprises atomic properties of 44K (44 470) molecules selected from the QM9 database. The file names are based on the same indexing system used for QM9. </p> <p>This dataset includes four types of files:</p> <ul> <li><strong>.com Files<br></strong>Input files for Gaussian 16. Simple-point energy calculations were carried out using the keywords<br><code># B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx</code><br><br></li> <li><strong>.log Files<br></strong>Output files from Gaussian 16 calculation with the aformentioned parameters.<br><br></li> <li><strong>.wfx Files<br></strong>Wave function files from Gaussian 16 calculation. These files were used as inputs for QTAIM calculations. <br><br></li> <li><strong>.sumviz Files<br></strong>Output file from AIMAll software. The keywords used for the calculations were<br><code>aimqb -nogui -scp=false -nproc=8 -naat=4 input.wfx</code><br>Each .sumviz file contains more than 30 properties based on the Quantum Theory of Atoms in Molecules (QTAIM).<br><br></li> <li><strong>.csv Files<br></strong>These files contain the results of a in-house treament of .sumviz data. They cointain two calculated atomic properties:<br><br> <ol> <li>Total magnitude of the dipole moment, |mu|</li> <li>Total magnitude of the quadrupole moment, |Q|</li> </ol> </li> </ul> <p> and two extracted atomic properties:<br><br> 3. Electronic Population, N<br> 4. Atomic Energy, E</p> <p> </p> <p>The <code>aimel_merged_44k.csv</code> presents the concatenation of the 44 470 <strong>csv Files. </strong></p> <p>Additionaly, the <code>aimel_merged_38k.csv</code> presents the concatenation of the 38 876 <strong>csv Files. </strong>This file corresponds to the version 1.0 of the dataset. </p> <p><br>If you find this dataset useful, please cite the original paper:</p> <p>Meza-González, B., Ramírez-Palma, D.I., Carpio-Martínez, P. <em>et al.</em> Quantum Topological Atomic Properties of 44K molecules. <em>Sci Data</em> <strong>11</strong>, 945 (2024). https://doi.org/10.1038/s41597-024-03723-0</p> <p> </p> <p> </p>
Data for "Measurement of the atom-surface van der Waals interaction by transmission spectroscopy in a wedged nano-cell"
<p>The data presented in publication <a href="http://arxiv.org/abs/1905.02783">"Measurement of the atom-surface van der Waals interaction by transmission spectroscopy in a wedged nano-cell"</a> . Published version: <a href="https://doi.org/10.1103/PhysRevA.100.022503">https://doi.org/10.1103/PhysRevA.100.022503</a></p> <p>The data are in HDF5 format, with associated metadata.</p> <p>To see examples of how to use the data, and the theoretical model for analysis, see <a href="https://github.com/thermal-vapours/TAS-Transmission-Atom-Surface">https://github.com/thermal-vapours/TAS-Transmission-Atom-Surface </a></p>
Atomic force microscopy indentation data of zebrafish spinal cord sections
<p>The HDF5 file was created using the Python package nanite. It contains 1132 raw atomic force microscopy (AFM) force-indentation curves of zebrafish spinal cord sections, the preprocessed curves, and the corresponding fits to the approach part. In addition, a manual rating was assigned to each force-indentation curve. The intended use of this dataset is the application of machine-learning approaches to quantify AFM data quality for biological tissues.</p>
Conformations and cryo-force spectroscopy of spray-deposited single-strand DNA on gold: Lifting atomic coordinates
<p>Here we provide the atomic coordinates and the topology file concerning the lifting process of a single stranded DNA molecule previously adsorbed on gold. In order to visualize it you will need a visualization software. Using VMD, you would only need to do in a terminal:</p> <p>vmd -e visualize.vmd </p> <p>and that is it. If you find this useful, please cite the corresponding paper:<br> Nature Communications 10, 685 (2019) [DOI: https://doi.org/10.1038/s41467-019-08531-4 ]</p>
Ferromagnetic resonance of Co thin films grown by atomic layer deposition on the Sb2Te3 topological insulator (data)
<p>This dataset contains the raw data files connected with the figures included in the paper "<em>Ferromagnetic resonance of Co thin films grown by atomic layer deposition on the Sb<sub>2</sub>Te<sub>3</sub> topological insulator</em>" by E. Longo et al., JMMM 209, 166885 (2020): <a href="https://linkinghub.elsevier.com/retrieve/pii/S0304885319336029">https://linkinghub.elsevier.com/retrieve/pii/S0304885319336029</a></p>
Structure matters – Direct in-situ observation of cluster nucleation at atomic scale in a liquid phase (supplementary data)
<p>This a dataset of scanning transmission electron microscopy data showing Pt clusters nucleating in an ionic liquid. For each of the 4 movies there is the raw data (uncompressed .tif and compressed as .avi) and denoised versions (uncompressed .tif and compressed as .avi).</p> <p>This data is for the article "Structure matters – Direct in-situ observation of cluster nucleation at atomic scale in a liquid phase" published in ChemNanoMat (2020), by Trond R. Henninen, Debora Keller and Rolf Erni. (https://onlinelibrary.wiley.com/doi/full/10.1002/cnma.202000503)</p> <p><strong>Movie 1:</strong> Homogeneous nucleations of two clusters in a suspended thin film of ionic liquid. </p> <p><strong>Movie 2: </strong>Heterogeneous nucleation of a ca 8-9 atom cluster near the edge of a nanodroplet supported on a carbon film.</p> <p><strong>Movie 3: </strong>Heterogeneous nucleation of multiple clusters in a nanodroplet. Shortly after nucleation, they coalesce to form disordered nanoclusters.</p> <p><strong>Movie 4:</strong> Heterogeneous nucleation and dissolution cycles of spherical particles in a nanodroplet.</p>
Dataset supporting the paper "Electronic decoupling of polyacenes from the underlying metal substrate by sp3 carbon atoms. Communications Physics 3, 159 (2020)"
<p>Dataset corresponding to theoretical calculations of the paper "Electronic decoupling of polyacenes from the underlying metal substrate by sp3 carbon atoms". Communications Physics 3, 159 (2020). <a href="https://doi.org/10.1038/s42005-020-00425-y">https://doi.org/10.1038/s42005-020-00425-y</a> </p> <p>Two folders corresponding to pentacene and dihydroheptacene structures on Ag(001):</p> <ul> <li>CONTCAR files: relaxed structures in VASP format. They can be visualized with VESTA (<a href="https://jp-minerals.org/vesta/en/">https://jp-minerals.org/vesta/en/</a>)</li> <li>.siesta files: STM images in WsXM format (<a href="http://www.wsxm.eu/">http://www.wsxm.eu/</a>) simulated using STMpw (<a href="https://doi.org/10.5281/zenodo.3581159">https://doi.org/10.5281/zenodo.3581159</a>).<br> </li> </ul> <p> </p>
Atomic spin-controlled non-reciprocal Raman amplification of fibre-guided light
<p>This repository contains the data used in an experiment that demonstrates atomic spin-controlled non-reciprocal Raman amplification of fibre-guided light. For more information, see the following publication:</p> <ul> <li><a href="https://doi.org/10.1038/s41566-022-00987-z">10.1038/s41566-022-00987-z</a></li> <li><a href="https://doi.org/10.48550/arXiv.2107.07272">10.48550/arXiv.2107.07272</a></li> </ul> <p>We provide the data in text files encoded in the Unicode standard UTF-8. In the following, we describe the files in more detail.</p> <p>The measured evolution of the signal transmission presented in Fig. 2<strong>b</strong> is provided in the file “source_data_fig2b.txt”. The file has five columns that are separated by the delimiter “, ”:</p> <ul> <li>the time in microseconds,</li> <li>the signal transmission in the 1→2 direction,</li> <li>the error of the signal transmission in the 1→2 direction,</li> <li>the signal transmission in the 1→2 direction,</li> <li>and the error of the signal transmission in the 1→2 direction.</li> </ul> <p>We provide the theory data in the additional file “theory_fig2b.txt”. It contains three columns that are separated by the delimiter “, ” :</p> <ul> <li>the time in microseconds,</li> <li>the calculated signal transmission in the 1→2 direction,</li> <li>the calculated signal transmission in the 2→1 direction.</li> </ul> <p>In the files “source_data_fig2c.txt”, “source_data_fig2d.txt”, and “source_data_fig3b.txt”, we provide the data of the bar plots in Fig. 2<strong>c</strong>, 2<strong>d</strong>, and 3<strong>b</strong>, respectively. In every file, the first column indicates the measurement direction. The following columns contain the detected mean signal transmission with the corresponding errors for various initial atomic spin states defined by the magnetic quantum number <em>m<sub>F</sub></em>.</p>
Dataset supporting the paper "Doublet-Singlet-Doublet Transition in a Single Organic Molecule Magnet On-Surface Constructed with up to 3 Aluminum Atoms. Nano Letters 21, 8317 (2021)"
<p>Dataset corresponding to theoretical calculations in the paper "Doublet-Singlet-Doublet Transition in a Single Organic Molecule Magnet On-Surface Constructed with up to 3 Aluminum Atoms" Nano Letters 21, 8317 (2021), <a href="https://doi.org/10.1021/acs.nanolett.1c02881">https://doi.org/10.1021/acs.nanolett.1c02881</a></p> <p>List of files:</p> <p>Several folders corresponding to the figures of the paper. They contain:</p> <ul> <li>.siesta files: STM images in WsXM format (http://www.wsxm.eu/) simulated using STMpw (<a href="https://doi.org/10.5281/zenodo.3581159">https://doi.org/10.5281/zenodo.3581159</a>).</li> <li>CONTCAR and POSCAR files: relaxed structures in VASP format. They can be visualized with VESTA (<a href="https://jp-minerals.org/vesta/en/">https://jp-minerals.org/vesta/en/</a>).</li> <li>.agr: grace files (<a href="https://plasma-gate.weizmann.ac.il/Grace/">https://plasma-gate.weizmann.ac.il/Grace/</a>).<br> </li> </ul>
Dataset of "Atomic-level description of thermal fluctuations in inorganic lead halide perovskites" publication
<p>The "Zenodo_22-02-2022.zip" file contains a "files" folder and a jupyter notebook to plot the figures reported in the publication. The "files" folder contains several subfolders with the txt files required to plot the figures.</p> <p>The "XAS_simulations.zip" file contains a README.txt and few subfolders with input and output files needed to reproduce the XAS simulations. The README.txt explains the structure of the archive and the content of each subfolders.</p>
Mechanical characterisation of the developing cell wall layers of tension wood fibres by Atomic Force Microscopy
<p>This dataset corresponds to the Arnould et al. (2022) paper (available at https://www.biorxiv.org/content/10.1101/2021.09.23.461481v1.full) on the mechanical characterization of developing cell wall layers of tension wood fibers by Atomic Force Microscopy. It contains all raw AFM files (Bruker format .spm, readable by the free software Gwyddion for example) corresponding to mechanical measurements of poplar reaction wood cells (clone 717-1B4) along 3 radial lines/rows, starting from the cambium. Each cell is identified by its "macroscopic" distance from the cambium (value in µm in the name of each file corresponding to the displacement of the sample in the AFM) which was corrected after using the AFM optical image captures. Some files, with a -z extension after the distance value, correspond to a zoom into the cell wall. The data also contain measurements made for mechanical calibration on epoxy embedded Kevlar fibers, controlled measurements in the embedding resin between each radial line and measurements in normal wood cells. Two csv files containing final data extracted from AFM measurements that give the value of the indentation modulus and the relative thickness to cell diameter ratio (by AFM and by phase contrast optical microscopy) in each cell wall layer as a function of cambium distance are also provided.</p>
Assessing the environmental benefit of palladium-based single-atom heterogeneous catalysts for Sonogashira coupling
<p>Dataset supporting the article "Assessing the environmental benefit of palladium-based single-atom heterogeneous catalysts for Sonogashira coupling" by D. Faust Akl, D. Poier, S. C. D’Angelo, T. P. Araújo, V. Tulus, O. V. Safonova, S. Mitchell, R. Marti, G. Guillén-Gosálbez, and J. Pérez-Ramírez<em>.</em></p>
5D-NP-FABTECH_ALD - Open Dataset for: "Shedding light on the initial growth of ZnO during plasma-enhanced atomic layer deposition on vapor-deposited polymer thin films"
<p>This is the open dataset for the paper: "Demelius, L. <em>et al.</em> Shedding light on the initial growth of ZnO during plasma-enhanced atomic layer deposition on vapor-deposited polymer thin films. <em>Applied Surface Science</em> <strong>604</strong>, (2022)."</p> <p>This includes the supplementary information and all the source material that was used for the paper preparation.</p> <p>For each folder (sub-dataset), there exists a corresponding readme file describing the content and including material.</p>
HEroBM: a deep equivariant graph neural network for high-fidelity backmapping from coarse-grained to all-atom structures
<p><span>Molecular simulations play a pivotal role in chemistry, biology, and material sciences, enabling the</span><br><span>study of complex dynamic properties within systems. Coarse-grained (CG) techniques have emerged</span><br><span>as indispensable tools in this domain, facilitating the sampling of large-scale systems and extending</span><br><span>simulation timescales by simplifying system representation. However, CG approaches involve a trade-</span><br><span>off: they sacrifice atomistic details that may be crucial for understanding the underlying processes.</span><br><span>To address this challenge, a recommended strategy is to identify key CG conformations and employ</span><br><span>backmapping methods to retrieve atomistic coordinates. Currently, rule-based methods often yield</span><br><span>suboptimal geometries and rely on energy relaxation, resulting in less-than-optimal outcomes. In</span><br><span>contrast, machine learning techniques offer higher accuracy but may lack transferability between</span><br><span>systems or be tied to specific CG mappings. In this study, we present HEroBM, a dynamic and scalable</span><br><span>method that utilizes deep equivariant graph neural networks and a hierarchical approach to achieve</span><br><span>high-resolution backmapping. HEroBM is capable of handling any type of CG mapping, providing a</span><br><span>versatile and efficient protocol for reconstructing atomistic structures with high accuracy. Grounded</span><br><span>in local principles, HEroBM spans the entire chemical space and can be applied across systems of</span><br><span>varying composition and sizes. We demonstrate the versatility of our framework through a range of</span><br><span>biological systems, including a complex real-case scenario. Here, our end-to-end backmapping approach</span><br><span>accurately generates atomistic coordinates for a G protein-coupled receptor bound to an organic small</span><br><span>molecule within a cholesterol/phospholipid bilayer. The high-fidelity HEroBM backmapping enables</span><br><span>researchers to effortlessly transition between CG and all-atom simulations, opening unprecedented</span><br><span>avenues for molecular investigations.</span></p>
Synthesis, Structure and Redox Properties of Single-atom Bridged Diuranium Complexes Supported by Aryloxides
<p>This upload contains raw data (NMR, X-Ray Diffraction, Electrochemistry, SQUID and Elemental Analysis) files for the article</p>
Cisplatin enhances cell stiffness and decreases invasiveness rate in prostate cancer cells by actin accumulation: Confocal and atomic force microscopy
<p><strong>Summary</strong></p> <p>Dataset of imaging data related to the publication Raudenska, M., Kratochvilova, M., Vicar, T., Gumulec, J., Balvan, J., Polanska, H. Pribyl, J. & Masarik, M.:Cisplatin enhances cell stiffness and decreases invasiveness rate in prostate cancer cells by actin accumulation. <em>Scientific Reports </em><strong>2019, </strong>9, 1660</p> <p>This dataset includes image data of <em>atomic force microcopy</em> (Young modulus) and <em>confocal microscopy</em>(staining of F-actin and β-tubulin) of prostate cell lines PNT1A, 22Rv1, and PC-3. </p> <p><strong>Materials and Methods</strong></p> <p><em>Cells, cell culture conditions</em></p> <p>Cells confluent up to 50–60% were washed with a FBS-free medium and treated with a fresh medium with FBS and required antineoplastic drug concentration (IC50 concentration for the particular cell line). The cells were treated with 93 µM (PC-3), 38 µM (PNT1A), and 24 µM (22Rv1) of cisplatin (Sigma-Aldrich, St. Louis, Missouri), respectively. IC50 concentrations used for treatment with docetaxel (Sigma-Aldrich, St. Louis, Missouri) were 200nM for PC-3, 70nM for PNT1A, and 150nM for 22Rv1. </p> <p><em>Long-term zinc (II) treatment of cell cultures</em></p> <p>Cells were cultivated in the constant presence of zinc(II) ions. Concentrations of zinc(II) sulphate in the medium were increased gradually by small changes of 25 or 50 µM. The cells were cultivated at each concentration no less than one week before harvesting and their viability was checked before adding more zinc. This process was used to select zinc resistant cells naturally and to ensure better accumulation of zinc within the cells (accumulation of zinc is usually poor during the short-term treatment of prostate cancer cells). Total time of the cultivation of cell lines in the zinc(II)-containing media exceeded one year. Resulting concentrations of zinc(II) in the media (IC50 for the particular cell line) were 50 µM for the PC-3 cell line, 150 µM for the PNT1A cell line, and 400 µM for the 22Rv1 cell line. The concentrations of zinc(II) in the media and FBS were taken into account. </p> <p><em>Actin and tubulin staining</em></p> <p>β-tubulin was labeled with anti- β tubulin antibody [EPR1330] (ab108342) at a working dilution of 1/300. The secondary antibody used was Alexa Fluor® 555 donkey anti-rabbit (ab150074) at a dilution of 1/1000. Actin was labeled with Alexa Fluor™ 488 Phalloidin (A12379, Invitrogen); 1 unit per slide. For mounting Duolink® In Situ Mounting Medium with DAPI (DUO82040) was used. The cells were fixed in 3.7% paraformaldehyde and permeabilized using 0.1% Triton X-100. </p> <p><em>Confocal microscopy</em></p> <p>The microscopy of samples was performed at the Institute of Biophysics, Czech Academy of Sciences, Brno, Czech Republic. Leica DM RXA microscope (equipped with DMSTC motorized stage, Piezzo z-movement, MicroMax CCD camera, CSU-10 confocal unit and 488, 562, and 714 nm laser diodes with AOTF) was used for acquiring detailed cell images (100× oil immersion Plan Fluotar lens, NA 1.3). Total 50 Z slices was captured with Z step size 0.3 μm.</p> <p><em>Atomic force microscopy</em></p> <p>We used the bioAFM microscope JPK NanoWizard 3 (JPK, Berlin, Germany) placed on the inverted optical microscope Olympus IX‑81 (Olympus, Tokyo, Japan) equipped with the fluorescence and confocal module, thus allowing a combined experiment (AFM‑optical combined images). The maximal scanning range of the AFM microscope in X‑Y‑Z range was 100‑100‑15 µm. The typical approach/retract settings were identical with a 15 μm extend/retract length, Setpoint value of 1 nN, a pixel rate of 2048 Hz and a speed of 30 µm/s. The system operated under closed-loop control. After reaching the selected contact force, the cantilever was retracted. The retraction length of 15 μm was sufficient to overcome any adhesion between the tip and the sample and to make sure that the cantilever had been completely retracted from the sample surface. Force‑distance (FD) curve was recorded at each point of the cantilever approach/retract movement. AFM measurements were obtained at 37°C (Petri dish heater, JPK) with force measurements recorded at a pulling speed of 30 µm/s (extension time 0.5 sec).</p> <p>The Young's modulus (E) was calculated by fitting the Hertzian‑Sneddon model on the FD curves measured as force maps (64x64 points) of the region containing either a single cell or multiple cells. JPK data evaluation software was used for the batch processing of measured data. The adjustment of the cantilever position above the sample was carried out under the microscope by controlling the position of the AFM‑head by motorized stage equipped with Petri dish heater (JPK) allowing precise positioning of the sample together with a constant elevated temperature of the sample for the whole period of the experiment. Soft uncoated AFM probes HYDRA-2R-100N (Applied NanoStructures, Mountain View, CA, USA), i.e. silicon nitride cantilevers with silicon tips are used for stiffness studies because they are maximally gentle to living cells (not causing mechanical stimulation). Moreover, as compared with coated cantilevers, these probes are very stable under elevated temperatures in liquids – thus allowing long-time measurements without nonspecific changes in the measured signal.</p> <p><em>Image analysis</em></p> <p>Fluorescence microscopy data were analyzed in ImageJ 1.52h and Python 3.7.1 as follows: cells were manually segmented using actin fluorescence channel, two regions were created for analysis: whole cell and cell periphery, lining a 4 μm thick region around cell border and including most of periphery actin cytoskeleton. In these two regions following parameters were measured for both actin and tubulin fluorescence: Integrated intensity, median intensity, and following regions were measured to describe cell morphology: Cell area, Maximum caliper (max feret diameter), roundness, and aspect ratio. Moreover, stress fibers were manually segmented in every cell and following parameters were measured: number of fibers per cell, feret angle of fiber, integrated intensity, fiber length, mean intensity. Next, a standard deviation of feret angles of individual fibers was calculated relatively to mean of feret angle using a circstd function from scipy package for Python.</p> <p><strong>Identification of files</strong></p> <p><em>Microscopy data</em></p> <p>Files are separated into individual zip files. The dataset of <em>confocal microscopy </em>is separated based on treatments: untreated control, docetaxel-treated cells, cisplatin-treated cells, zinc-treated cells. Filenames actin_tubulin_Zstack_cisplatin.zip, actin_tubulin_Zstack_untreated_control.zip, actin_tubulin_Zstack_zinc.zip, actin_tubulin_Zstack_docetaxel.zip. Files included in these ZIP archives are named as follows: "cellline_treatment_FOV". Files are 3-layer 16bit tiff files with layer sequence as follows: F-Actin (Phalloidin)/b-tubulin/Hoechst 33342. The dataset contains 242 FOVs of three cell line types/three treatments + one control, files are Z-stacks made of 50 slices.</p> <p>The dataset of <em>atomic force microscopy </em>(AFM) is included in one ZIP archive "AFM_YoungModulus_SetpointHeight.zip", which includes data on Young modulus and Setpoint Height of cell lines 22Rv1, PNT1A and PC-3 and treatments zinc, docetaxel, cisplatin (+control), i.e. identical like for confocal microscopy. The file naming is as follows: "AFM_cellline_treatment_FOV_Youngmodulus.tif" for Young modulus and "AFM_cellline_treatment_FOV_setpointheight.tif" for setpoint height. The data are filtered 32-bit tiff images, where the pixel value correspond to cell stiffness (young modulus) in Pa or setpoint height in m.</p> <p><em>Confocal microscopy analysis files</em></p> <p>Following files are csv tables including image analysis of actin/tubulin staining captured by confocal microscope:</p> <p>Cytoskeleton_fluo_analysis_Cell_Cell_periphery_morphology.csv: table includes analyzed data for actin and tubulin staining in following cellular regions: cell, cell periphery. Standard ImageJ parameters regarding intensity and morphology included.</p> <p>Cytoskeleton_fluo_analysis_Fibers.csv: table includes results of manual segmentation and consequent analysis of actin stres fibers in the cells. Apart from standard ImageJ parameters, also number of stress fibers per cell and standard deviation of fiber angle relative to the cell mean angle (for details see methods) are included.</p>
Atom probe tomography nomad-FAIR demonstrator dataset R76-23219-v01.epos.apth5
<p>This is the dataset of an atom probe tomography experiment which is provided open source for testing the possibility of implementing an open source encyclopedia for experimental materials science datasets, including techniques to begin with such as Scanning Transmission Electron Microscopy (STEM), Multidimensional Photo Emission Spectroscopy (MPES), and Atom Probe Tomography (APT) / Field Ion Microscopy (FIM).</p> <p><strong>This repository serves three aims:</strong></p> <p>1. The dataset is of scientific interest. Specifically, it captures the result of a cutting-edge APT experiment detailed exemplarily in DOI: 10.1038/s41467-018-03115-0 (Fig. 6a "Se+Na2Se treatment") by Torsten Schwarz and coworkers.</p> <p>2. The dataset contributes to tests of an extension to "The NOMAD Laboratory" (https://nomad-coe.eu/): nomad-FAIR. Specifically, to test various aspects of an automatized metadata parsing and processing pipeline to enable the extraction of domain-specific JSON metadata files into a NOMAD-conformant JSON file, ultimately aiming for searchable and repurposable dataset documentation. This serves two purposes: on the one hand to contextualize each dataset within NOMAD. On the other hand to serve as a starting point to parse potential interesting content from the heavy data HDF5 file to reduce unnecessary file access.<br> The implementation of nomad-FAIR is coordinated by Markus Scheidgen.<br> The APT domain-specific parser is developed by Markus Kühbach.</p> <p>3. The dataset constitutes further a test of an open format specification for storing atom probe tomography data using the Hierarchical Data Format (HDF5). This is a recent initiative of the International Field Emission Society's (IFES) atom probe tomography technical committee. In this repository it is detailed an exemplar proposal of how to store acquisition-side relevant results and context of an APT experiment into a HDF5 file and complementary metadata files such as JSON. Implementation of this HDF5-based storage solution for APT data is lead by Markus Kühbach.</p> <p><br> <strong>The organization of this repository with respect to above aims is as follows:</strong></p> <p>-The original EPOS file of the measured is contained in the compressed *.epos.tar.gz archive.</p> <p>-The *.apth5 file is a transcoded version of the EPOS file. Therein, x,y,z data columns are stripped.</p> <p>-The correspondingly named *.json file is the file which nomad-FAIR parses metadata from.</p> <p>-Other files constitute logs of the transcoding process.</p> <p><br> <strong>Funding:</strong><br> The work was partially supported by BiGmax, the Max Planck Society's Research Network on Big-Data-Driven Materials-Science.</p>
Dataset for Precursor Nuclearity and Ligand Effects in Atomically-Dispersed Heterogeneous Iron Catalysts for Alkyne Semi-Hydrogenation
<p>This dataset complements the publication entitled "Precursor Nuclearity and Ligand Effects in Atomically-Dispersed Heterogeneous Iron Catalysts for Alkyne Semi-Hydrogenation" by Dario Faust Akl, Andrea Ruiz-Ferrando, Dr. Edvin Fako, Dr. Roland Hauert, Dr. Olga Safonova, Dr. Sharon Mitchell, Prof. Núria López, Prof. Javier Pérez-Ramírez. Please refer to the Readme.txt file for information about the file structure and content.<br> </p>
Remote detection and recording of atomic-scale spin dynamics
<p>This folder contains all data and all processing files for the paper titled "Remote detection and recording of atomic-scale spin dynamics". View full paper here: https://www.nature.com/articles/s42005-020-0361-z</p>
ScienceDex guides
Understand access before you commit
These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.