Find research datasets worth reusing
Search datasets from major research repositories and use ShareScore to quickly assess how well each record supports discovery, access, and reuse.
1,923
datasets available to search
ShareScore release 0.9.0
Dataset results
1,923 results for “compounds”
Commercial Available Compounds
<p>This dataset was collected and integrated from ZINC and eMolecules databases, bringing together the unique strengths and features of each. The resulting dataset contains a vast array of information about small molecules, including their chemical structures, properties, and activities. This integrated dataset has the potential to greatly benefit research in drug discovery, chemical biology, and other fields, as it provides a comprehensive and diverse collection of small molecules that can be used for a variety of applications.</p>
Database for accurate EI-MS spectra for volatile compounds identified in e-liquids for e-cigarettes
<p>Database of accurate EI-MS spectra, recorded using a GC-EI-TOF-MS instrument, for volatile and semi-volatile compounds tentatively identified in diluted e-liquids for e-smoking. Tentative identifications were based on normalized spectral matches above 75 (0-100 scale) with the low resolution NIST17 database, linear retention index differences between 50 units compared to literature values for semipolar (HP5-type) and Carbowax columns, and mass errors lower than 50 ppm for a minimum of two relevant ions in the spectra of each compound.</p> <p>The database can be used in combination with Library Editor software, included in MassHunter software. Experimental spectra were obtained after spectral deconvolution of GC-MS records for 1:100 diluted commercially available e-liquids</p>
Core-Hole Spectroscopy of Energy Conversion and Storage Related-Phosphorus Compounds Using Soft and Hard X rays
<p>Dear reader,</p> <p> </p> <p>Please find attached the input files (.xml) and their corresponding outputs for the Exciting calculations of the imaginary component of the dielectric tensor ("XAS".dat) for: InP, GaP, red P and InPO4 which have been used in our publication:"Core-Hole Spectroscopy of Energy Conversion and Storage Related-Phosphorus Compounds Using Soft and Hard X rays". </p>
Modelling compound flooding: A case study from Indonesia
<p>Flood-prone areas can be vulnerable to a range of flooding mechanisms, with the associated hazards likely to increase due to the impacts of global climate change. Here, we investigate compound flooding from waves, sea surge and river flow in northern Jakarta, Indonesia, which is a global hotspot of flooding, by combining process-based coastal and river models. The coastal hydrodynamic modelling of Jakarta Bay shows that, coastal storms can lead to substantial increase in sea water level due to wind and wave setup in the nearshore areas. The compound flood hazard in the low-lying coastal areas surrounding the West Flood Canal in the northern Jakarta, which drains the Cilliwung river, from a range of statistically significant compound flood scenarios, was simulated and analysed. The results reveal that low-lying areas around the river estuary are prone to flooding even during regular, low-intensity storm events while rarer storms caused extensive floods. Floods were not caused by direct overwashing of sea defences but by overspill of riverbanks due to high sea water level caused by wind and wave setup and sea surge obstructing high river flows during compound events. Potential changes to future flooding in the northern Jakarta were investigated by taking into account the regional sea level rise and land subsidence in Jakarta in numerical flood simulations. It was found that the sea level rise combined with rapid land subsidence will inundate the existing coastal flood defences during storms. As vast areas of the city will be below mean sea level by 2100, overwashing of coastal defences will lead to extensive flooding in the northern, western, and eastern Jakarta even during more frequent low-intensity storms. </p>
Examining the Effects of Resolution Bandwidth when Measuring Compound Radar Waveforms Data
<p>Data used by NTIA/ITS TR-23-566 Examining the Effects of Resolution Bandwidth when Measuring Compound Radar Waveforms.</p>
Core-Hole Spectroscopy of Energy Conversion and Storage-Related Phosphorus Compounds Using Soft and Hard X rays (Experimental XANES dataset)
<p>Dear readers,</p> <p>In the following, we provide the complete experimental X-ray absorption near-edge structure (XANES) spectroscopy dataset given in our investigation of: "Core-Hole Spectroscopy of Energy Conversion and Storage Related-Phosphorus Compounds Using Soft and Hard X-rays". This dataset includes partial fluorescence yield (PFY)-XANES at P <em>K</em>-edge and P <em>L</em><sub>2,3</sub>-edge of 9 solid P-containing compounds with different chemical environments and oxidation states ranging from P(-III) to P(V), namely: GaP, InP, red phosphorus (Red-P), H<sub>3</sub>PO<sub>3</sub>, Na<sub>2</sub>H<sub>2</sub>P<sub>2</sub>O<sub>6</sub>, H<sub>3</sub>PO<sub>4</sub>, KH<sub>2</sub>PO<sub>4</sub>, Na<sub>2</sub>HPO<sub>4</sub>, InPO<sub>4</sub>. Additionally, P <em>K</em>-edge XANES spectra of aqueous P-containing acids: 1 mol dm<sup>-3</sup> H<sub>3</sub>PO<sub>4</sub>, 1 mol dm<sup>-3</sup> H<sub>3</sub>PO<sub>3</sub>, as well as the solution mixture of 1 mol dm<sup>-3</sup> H<sub>3</sub>PO<sub>3</sub> + 1 mol dm<sup>-3</sup> H<sub>3</sub>PO<sub>4</sub>, and 0.1 mol dm<sup>-3</sup> H<sub>3</sub>PO<sub>3</sub> + 1 mol dm<sup>-3</sup> H<sub>3</sub>PO<sub>4</sub>.</p>
Laccases from Pleurotus ostreatus Applied to the Oxidation of Furfuryl Alcohol for the Synthesis of Key Compounds for Polymer Industry
<p>Laccases are oxidative enzymes with high synthetic potential. In this work, their value in biocatalysis is shown through the green and selective oxidation of furfuryl alcohol into furfural with the aid of mediators. The influence of different parameters, such as pH, enzyme/mediator composition, buffer type, cosolvent tolerance, and reaction times, is investigated. Under the optimal conditions, 20 mol % of TEMPO as mediator and 5.8 U mL<sup>−1</sup> of laccases POXC and POXA1b from <em>Pleurotus ostreatus</em>, quantitative production of furfural is attained after 16 h. POXC laccase stands out for its ability to catalyze the reaction at pH 6.5, whereas POXA1b is notable for its high stability. Furfural conversions reach excellent values (95 %) after 72 h using only 5 mol % of TEMPO at 100 mM. Furthermore, furfuryl alcohol bioamination is achieved by employing the amine transaminase from <em>Chromobacterium violaceum</em>, providing furfuryl amine, a key compound for the polymer industry, through a one-pot sequential approach.</p>
DBsimilarity of Natural Products to aid compound identification on MS and NMR pipelines, similarity networking and more
<p>DBsimilarity is proposed for organizing structure databases into Similarity Networks to assist researchers with analyzing and making sense of chemical data available. It converts SDF files into CSV files when needed, adds chemoinformatics data, constructs a MZMine custom database file and a NMRfilter candidate list of compounds for rapid dereplication of MS and 2D NMR data, calculates similarities, and constructs CSV files for Similarity Networks using Cytoscape. DBsimilarity aims to bridge chemoinformatics to laboratory-focused natural products researchers and students. </p>
A year-round observation of δ13C of dicarboxylic acids and related compounds in fine aerosols: Implications from Central European background site
<p>Data for paper of following abstract:</p> <p>Isotopic analysis of specific compounds in aerosols can be a useful tool when studying atmospheric processes. Here, we present the results of stable carbon isotope ratio (δ<sup>13</sup>C) measurements performed on a one-year set (n = 96, Sep. 2013 - Aug. 2014) of dicarboxylic acids and related compounds in PM<sub>1</sub> at a rural Central European background site, Košetice (Czech Republic).</p> <p>The most <sup>13</sup>C enriched acid was oxalic (C<sub>2</sub>, annual average = -16.6±5.0‰) followed by malonic (C<sub>3</sub>, avg. = -19.9±6.6‰) and succinic (C<sub>4</sub>, avg. = -21.3±4.6‰) acids. Thus, δ<sup>13</sup>C values decreased with an increase in carbon numbers. Azelaic acid (C<sub>9</sub>, avg. = -27.2±3.6‰) was found to be the least <sup>13</sup>C enriched.</p> <p>A comparison of δ<sup>13</sup>C of dicarboxylic acids from other background sites, especially in Asia, shows similar values to those from the European site. This comparison also showed that C<sub>2</sub> is more <sup>13</sup>C enriched at background sites than at urban ones. In general, we did not observe significant seasonal differences in δ<sup>13</sup>C values of dicarboxylic acids at the Central European station. We observed statistically significant differences (p value < 0.05) between winter and summer δ<sup>13</sup>C values solely for C<sub>4</sub>, glyoxylic acid (ωC<sub>2</sub>), glutaric acid (C<sub>5</sub>) and suberic acid (C<sub>8</sub>).</p> <p>The only significant correlations between δ<sup>13</sup>C of C<sub>2</sub> and δ<sup>13</sup>C of C<sub>3</sub> were found in spring and summer, suggesting that the oxidation of C<sub>3</sub> to C<sub>2</sub> is significant in these months with a strong contribution from biogenic aerosols. The strongest season-independent annual correlation was observed in δ<sup>13</sup>C values between C<sub>2</sub> and C<sub>4</sub>, the two dominant dicarboxylic acids. Therefore, C<sub>4</sub> appears to be the main intermediate precursor of C<sub>2</sub> throughout the whole year.</p>
In silico design, docking simulation, and ANN-QSAR model for predicting the anticoagulant activity of thiourea isosteviol compounds as FXa inhibitors
<p>The present work combined molecular modeling and docking approach for searching and designing novel thiourea isosteviol-based compounds as potential FXa inhibitors. Elaborated regression model establishes the relationships between experimentally determined anticoagulant activity and molecular descriptors and enables the prediction of FXa inhibitory activity for novel compounds. The obtained results proved that the Artificial Neural Network algorithm facilitates the search for the most promising isosteviol derivatives incorporating thiourea fragments as FXa inhibitors. Moreover, docking simulation confirms the prominent binding of the newly in silico designed molecules with the active sites of the protein, which may be the lead molecules and can be further optimized for the efficient pharmacodynamic and pharmacokinetic profiles. The enclosed files are representations of molecular structures of thiourea isosteviol compounds with experimentally tested FXa inhibitory activity (i20-i39) geometrically optimized in hyperchem, newly in silico designed thiourea isosteviol compounds geometrically optimized in hyperchem (e1-e11), one file contains molecular descriptors for optimized structures calculated in Dragon and there is also a code for ANN QSAR model for predicting activity of novel thiourea isosteviol compounds. </p>
Predicted drug-likeness and toxicity properties of Salvia fruticosa compounds
<p>The datasets present computationally predicted drug-likeness and toxicity profiles of <em>Salvia frutocosa</em> compounds.</p>
Self-Supported Polymeric Ruthenium Complexes as Olefin Metathesis Catalysts in Synthesis of Heterocyclic Compounds
<p>Data confirming the structure of the new compounds obtained within the project, published in <em>Catalysts</em> <strong>2022</strong>, <em>12</em>(10), 1087; <a href="https://doi.org/10.3390/catal12101087">https://doi.org/10.3390/catal12101087</a></p> <p>The research was performed within MAESTRO project and was funded by National Science Centre, Poland, grant number DEC-2019/34/A/ST4/00372.</p>
FIGS. 35–40. Compound eyes, corneal surface. Scopaeus. 35. S in Generic Revisions Of The Scopaeina And The Sphaeronina (Coleoptera: Staphylinidae: Paederinae: Lathrobiini)
FIGS. 35–40. Compound eyes, corneal surface. Scopaeus. 35. S. nitidus sp. grp. 36. S. obscuripes sp. grp. (S. likovskyi). 37. S. ooderes sp. grp. (S. ooderes). 38. S. opacus sp. grp. (S. opacus). 39. S. punctatellus sp. grp. (S. punctatellus). 40. S. "reticulate" sp. grp.
FIGS. 29–34. Compound eyes, corneal surface. Scopaeus. 29. S in Generic Revisions Of The Scopaeina And The Sphaeronina (Coleoptera: Staphylinidae: Paederinae: Lathrobiini)
FIGS. 29–34. Compound eyes, corneal surface. Scopaeus. 29. S. laevigatus sp. grp. (S. laevigatus). 30. S. limbatus sp. grp. 31. S. longicollis sp. grp. 32. S. minutus sp. grp. (S. chalcodactylus). 33. S. mutatus sp. grp. 34. S. nevermanni sp. grp.
FIGS. 23–28. Compound eyes, corneal surface. Scopaeus. 23. S in Generic Revisions Of The Scopaeina And The Sphaeronina (Coleoptera: Staphylinidae: Paederinae: Lathrobiini)
FIGS. 23–28. Compound eyes, corneal surface. Scopaeus. 23. S. chiriquensis sp. grp. 24. S. debilis sp. grp. (S. debilis). 25. S. debilis sp. grp. (S. filiformis). 26. S. elegans sp. grp. (S. cameroni). 27. S. elegans sp. grp. (S. persicus). 28. S. gracilis sp. grp. (S. gracilis).
FIGS. 17–22. Compound eyes, corneal surface. 17 in Generic Revisions Of The Scopaeina And The Sphaeronina (Coleoptera: Staphylinidae: Paederinae: Lathrobiini)
FIGS. 17–22. Compound eyes, corneal surface. 17. Hyperscopaeus sp. 18. Micranops sp., Bimini. 19. Micranops sp., Burkina Faso. 20. Orus punctatus. 21. Orus rubens. 22. Trisunius spathulatus.
FIGS. 41–46. Compound eyes, corneal surface. Scopaeus. 41. S in Generic Revisions Of The Scopaeina And The Sphaeronina (Coleoptera: Staphylinidae: Paederinae: Lathrobiini)
FIGS. 41–46. Compound eyes, corneal surface. Scopaeus. 41. S. rotundiceps sp. grp. 42. S. ryei sp. grp. 43. S. sericans sp. grp. 44. S. signifer sp. grp. (S. bicolor). 45. S. similis sp. grp. (S. similis). 46. S. sulcicollis sp. grp. (S. sulcicollis).
Dataset of the publication : "Misfit layer compounds as ultra-tunable field effect transistors: from charge transfer control to emergent superconductivity"
<p>Dataset of the publication : "Misfit layer compounds as ultra-tunable field effect transistors: from charge transfer control to emergent superconductivity"</p>
Datasets and R code associated with: Acute Health Effects of Wildfire Smoke Exposure During a Compound Event: A Case-Crossover Study of the 2016 Great Smoky Mountain Wildfires
<p>The attached code and csv files accompany the manuscript titled: Acute Health Effects of Wildfire Smoke Exposure During a Compound Event: A Case-Crossover Study of the 2016 Great Smoky Mountain Wildfires by Duncan et al. accepted for publication in the journal GeoHealth in September 2023. </p> <p><a href="https://zenodo.org/api/files/8e030710-b091-48a9-aec4-f9b3de6a0325/Project%20wildfire%20data.csv">Project wildfire data.csv</a> contains a subset wildfire data obtained from:</p> <p>Short, Karen C. 2022. Spatial wildfire occurrence data for the United States, 1992-2020 [FPA_FOD_20221014]. 6th Edition. Fort Collins, CO: Forest Service Research Data Archive. https://doi.org/10.2737/RDS-2013-0009.6</p> <p><a href="https://zenodo.org/api/files/8e030710-b091-48a9-aec4-f9b3de6a0325/Modeled%20PM2.5%20data_clean.csv">Modeled PM2.5 data_clean.csv</a> includes modeled PM<sub>2.5</sub> concentrations used to make Figure 2. Model results can be obtained from <a href="https://www.epa.gov/hesc/rsig-related-downloadable-data-files">EPA's Fused Air Quality Surfaces Using Downscaling Tool</a>. <a href="https://zenodo.org/api/files/8e030710-b091-48a9-aec4-f9b3de6a0325/plot_Modeled.R">plot_Modeled.R</a> contains the R code to generate this figure. </p> <p><a href="https://zenodo.org/api/files/8e030710-b091-48a9-aec4-f9b3de6a0325/ORs%20all%20Counties.csv">ORs all Counties.csv</a> contains the odds ratios, confidence intervals, and p-values used to make Figures 3, 4, and 5.<a href="https://zenodo.org/api/files/8e030710-b091-48a9-aec4-f9b3de6a0325/PM2.5%2035ug-m3%20ORs.csv">PM2.5 35ug-m3 ORs.csv</a> contains the odds ratios, confidence intervals, and p-values used to make Figure S1. <a href="https://zenodo.org/api/files/8e030710-b091-48a9-aec4-f9b3de6a0325/Wildfire_Forest.R">Wildfire_Forest.R</a> contains the R code to generate these figures. </p>
FIG. 3 in Internal secretory structures and chemical compounds in leaves of Conyza bonariensis (L.) Cronquist and Solidago chilensis Meyen (Asteraceae, Astereae)
FIG. 3. — Cavities location in cross section (CS) view: A, Conyza bonariensis (L.) Cronquist, CS of secondary vein showing vascular bundle without fibres, next to phloem a cavity with lipophilic subtances in epithelial cells surrounded by several layers of attached parenchyma cells (false duct) and parenchyma sheath.; B-D, Solidago chilensis Meyen: B, CS of secondary vein showing fibres on adaxial and abaxial sides, and on phloem side absence of cavity but presence of attached parenchyma cells and parenchyma sheath; C, D, leaf blade CS showing adaxial and abaxial cavities; C, cavities located on different vascular bundles; D, cavities on both sides of one vascular bundle. Abbreviations: ABE, abaxial epidermis; ADE, adaxial epidermis; Apc, attached parenchyma cells; Co, collenchyma; Ec, epithelial cells; Fb, fibres; MES, mesophyll; Ph, phloem; Ps, parenchyma sheath; Xy, xylem. Scale bars: 100 µm.
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.