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168 results for “NMR Data”
Synthesis of 4-Quinolone N-Oxides via Controlled Partial Hydrogenation of 2-Nitrobenzoyl Enamines - NMR Data
<p>This archive contains raw 1H/13C FIDs and associated data in Bruker-specific format that can be viewed with Bruker’s TopSpin or other appropriate NMR processing software. The subfolders are named in accordance with the compound numbering in the associated research paper (Synthesis of 4-Quinolone N-Oxides via Controlled Partial Hydrogenation of 2-Nitrobenzoyl Enamines).</p> <p>Correspondence: angelov@uni-plovdiv.bg</p>
Supplementary data to the paper "Large scale voxel-based FEM formulation for NMR relaxation in porous media"
<p>This repository contains supplementary data to the paper "Large scale voxel-based FEM formulation for NMR relaxation in porous media", which is being considered for publication. The files are:<br><br>**_data.zip - Binary image files;</p> <p>FEM_T2_**.csv - T2 simulation results using finite elements;</p> <p>FEM_**_inv.csv - T2 inversion for the finite element simulations;</p> <p>RW_T2_**.csv - T2 simulation results using random walk;</p> <p>RW_**_inv.csv - T2 inversion for the random walk simulations;</p> <p>local_digital_correction.c - Vector containing the local geometry correction factors, accessed integers formed by the 8-bit binary key of the node neighborhood;</p> <p>Where ** is the rock type:</p> <p>AC - Austin Chalk</p> <p>BS - Berea Stripe</p> <p>DP - Desert Pink</p> <p>IB - Idaho Brown</p> <p>Obs.: in order to obtain the relaxation curves the following parameters were utilized in the simulations:</p> <p>Bulk diffusivity: 2500 micro-m2/s (all rock samples) </p> <p>Bulk relaxation: 2.6 s (all rock samples)</p> <p>Voxel size: {1.0; 2,0; 0.9; 2.0} micro-m (for AC, BS, DP, IB respectively)</p> <p>Surface relaxivity: {23.3; 12.1; 12.3; 8.3} micro-m/s (for AC, BS, DP, IB respectively)</p>
Attempted Synthesis of the Pseudomonas aeruginosa Metabolite 2-Benzyl-4(1H)-quinolone and Formation of 3-Methylamino-2-(2-nitrobenzoyl)-4H-naphthalen-1-one as an Unexpected Product - NMR Data
<p>This archive contains raw 1H/13C FIDs and associated data in Bruker-specific format that can be viewed with Bruker’s TopSpin or other appropriate NMR processing software. The subfolders are named in accordance with the compound numbering in the associated research paper (Attempted Synthesis of the Pseudomonas aeruginosa Metabolite 2-Benzyl-4(1H)-quinolone and Formation of 3-Methylamino-2-(2-nitrobenzoyl)-4H-naphthalen-1-one as an Unexpected Product).</p> <p>Correspondence: angelov@uni-plovdiv.bg</p> <p> </p>
Functionalised beta-keto amides NMR Data
<p>This archive contains raw 1H/13C FIDs and associated data in Bruker-specific format that can be viewed with Bruker’s TopSpin NMR software, ACD/NMR Processor, MNova or other appropriate processing software. The subfolders are named in accordance with the compound numbering in the associated research paper ( doi.org/10.3762/bjoc.14.238 ). In addition to the raw data, each subfolder contains processed spectra in ACD/NMR format. Processing includes Fourier transform and where necessary – apodization and phase correction. This was done with ACD/NMR Processor Academic Edition (v. 12.01).</p>
i-Pr2NMgCl·LiCl Enables the Synthesis of Ketones by Direct Addition of Grignard Reagents to Carboxylate Anions - NMR and HRMS data
<p>Primary raw data for the article published in Organic Letters DOI: 10.1021/acs.orglett.9b02899</p>
Simulated and experimental data distributed to the CASP13 participants in protein structure prediction assisted with sparse NMR data
<p>All simulated and experimental data distributed to the CASP participants in protein structure prediction assisted with sparse NMR data in CASP13.</p> <p>Also available at http://predictioncenter.org/casp13/results.cgi?view=targets&model=first&tr_type=others&sub_type=N&groups_id=</p> <p> </p>
NMR Raw data and HRMS data of products
<p>NMR raw data and HRMS spectra of products in the publication of "Stereoselective conjugate cyanation of enals by combining photoredox and organocatalysis" in Nature Catalysis, Volume 6, pages 332-338 (2023).</p> <p> </p>
NMR Data for 10.3390/molecules28020552
<p>NMR Supporting Data for 10.3390/molecules28020552</p>
Reductive synthesis of azoxypyridines from nitropyridines using hydroxides in alcoholic media by L. Caruana et al. - Raw NMR data
<p>NMR raw data for the work "Reductive synthesis of azoxypyridines from nitropyridine using hydroxides in alcoholic media"</p>
Supplementary Data for: Benchmark of density functional theory in the prediction of chemical shielding anisotropies for anisotropic NMR based structural elucidation
<p>Additional Data for the research paper titled: Benchmark of density functional theory in the prediction of chemical shielding anisotropies for anisotropic NMR based structural elucidation.</p> <p>Anisotropy Benchmark for Carbon NS372:</p> <ul> <li>Chemical Shielding Tensor for the molecules in the NS372 test set for carbon (XLSX)</li> <li>Coordinate files for the molcules of the NS372 test set that contained carbon (in NS372-Carbon-COORD-Files.zip)</li> </ul> <p>DFT Benchmark for RCSA for Natural Products:</p> <ul> <li>Chemical Shielding Tensor used for the RCSA analysis of 6 Natural Products (CSV)</li> <li>Turbomole Input and Ouput files for the DFT calculation of the natural products (in RAW_DATA_for_RCSA_Analysis.zip)</li> <li>ConArch+ Input and Ouput files for the RCSA analysis using (in RAW_DATA_for_RCSA_Analysis.zip)</li> <li>Coordinate files used for the RCSA analysis (in RAW_DATA_for_RCSA_Analysis.zip)</li> </ul> <p> </p>
Pure Isotropic Proton Solid State NMR raw data
<p>This dataset contains all raw NMR data (in Topspin and JCAMP format) together with the MATLAB scripts used in the JACS publication named: "Pure Isotropic Proton Solid State NMR" (DOI: 10.1021/jacs.1c03315 )</p>
Raw data for NMR-POISE: On-the-fly, Sample-tailored Optimisation of NMR Experiments
<p>The NMR-POISE paper can be found at: <em>Anal. Chem.</em> <strong>2021,</strong> <em>93</em> (31), 10735–10739 (DOI: <a href="https://doi.org/10.1021/acs.analchem.1c01767">10.1021/acs.analchem.1c01767</a>).</p> <p>The majority of one- and multi-dimensional NMR experiments, indispensable to chemists in many areas of research, are often run with generic or "compromise" parameter values that are not optimised. This is particularly problematic when robust, automated acquisition on a variety of samples is desired. Here we present a Python package, NMR-POISE (Parameter Optimisation by Iterative Spectral Evaluation), with full integration into Bruker’s TopSpin software, that utilises feedback control for on-the-fly, sample-tailored optimisation of NMR experiments. POISE provides a highly extensible and user-friendly framework which allows its core optimisation algorithms to be implemented in a wide variety of scenarios.</p> <p>The data attached herein provide examples of optimisation procedures where POISE can be used to great effect. The raw NMR data is attached here, together with all of the scripts used for processing and plotting this data (which can be used to directly regenerate the figures in the manuscript).</p> <p>The raw NMR data is in the "datasets" directory, and the processing scripts in the "figures" directory. The scripts can be run as long as this directory structure is maintained, but require v0.4.1 of the "penguins" Python package: this can be installed using the command "pip install penguins=0.4.1" (without quotes). Please refer to the Supporting Information of the POISE paper for more details, including a full description of the individual datasets.</p> <p><strong>Changelog</strong></p> <p>v1.1.0 of this dataset contains extra raw data and figures added during revision of the manuscript.</p>
NMR data for Columbia River Sediments
<p>Columbia River Sediments NMR data files, including 1D and 2D XX.fid files, as well as mnova files. Link to manuscript will be made available upon publication. </p>
Data set related to the manuscript "Mesoscopic simulations of the in situ NMR spectra of porous carbon based supercapacitors: Electronic structure and adsorbent reorganisation effects"
<p>Graphical files in the agr format for all the figures in the manuscript entitled "Mesoscopic simulations of the in situ NMR spectra of porous carbon based supercapacitors: Electronic structure and adsorbent reorganisation effects". Examples of input files for the lattice simulations are also provided.</p>
Grombacher et al. surface NMR data GRL manuscript
<p>Data supporting a manuscript submitted to Geophysrical research letters.</p>
NMR Relaxometry data for publication "Engineered Nonviral Protein Cages Modified for MR Imaging"
<p>NMRD profiles collected with field-cycling NMR relaxometry of a water solution of Gd-C4-IA, and of AaLS-13 and OP protein cages labeled with the gadolinium(III) complex.</p> <p>Published in: https://doi.org/10.1021/acsabm.2c00892</p> <p>NMRD data acquisition and analysis was performed with the support of the PRIN 2017A2KEPL project “Rationally designed nanogels embedding paramagnetic ions as MRI. probes”, and the European Commision through H2020 FET-Open project HIRES-MULTIDYN<br> award no. 899683 and H2020 INFRAIA iNEXT-Discovery (Structural Biology Research Infrastructures for Translational Research and Discovery) award no. 871037.</p>
Raw data and scripts for "Non-uniform sampling of similar NMR spectra and its application to studies of the interaction between alpha-synuclein and liposomes" by Shchukina et al.
<p>A series of 15N HSQC spectra of aSyn at temperatures 15,17..43C acquired with and without the addition of POPG-based liposomes. The spectra can be processed with sparse undersampling at various levels (scripts are provided).</p>
Original data for publication "Intracluster ligand rearrangement: an NMR-based thermodynamic study"
<p>Original data for publication "Intracluster ligand rearrangement: an NMR-based thermodynamic study" published in Nanoscale, 2023.</p> <p>Original data used for the Figures are provided.</p>
Data set related to the manuscript "Investigating particle size effects on NMR spectra of ions diffusing in porous carbons through a mesoscopic model"
<p>Graphical files in the agr format for all the figures in the manuscript entitled "Investigating particle size effects on NMR spectra of ions diffusing in porous carbons through a mesoscopic model". Examples of input files for the lattice simulations are also provided.</p>
Data for "Optically Enhanced Solid-State 1H NMR Spectroscopy"
<p>Raw 1H NMR and photo-CIDNP-enhanced NMR data for "Optically Enhanced Solid-State 1H NMR Spectroscopy". A Mathematica notebook for data processing is also included.</p>
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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)
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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.