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Raw and processed single-crystal diffraction data of the compound [DPPE]2Hg[PF6]2
Open the record for dataset details and reuse information.
pKa data for 5000+ compounds from large pharma companies
<p>Three dataset with pKa for 5000+ drug discovery compounds</p>
NMR raw spectra of 15 compounds isolated from Psiloxylon mauritianum (Bouton ex Hook.f.) Baill.
<p>NMR raw data containing 1H, 13C, COSY, HSQC, HMBC and NOESY spectra of 15 isolated compounds from a plant endemic of La Réunion and Mauritius island. Phytochemical investigation was conducted between 2021 and 2023 and was funded <span>by the European Regional Development Funds GURDTI 2018-1829-0002370 (FEDER PHAR, EU-Region Reunion-French State national counterpart).</span></p>
Trials of herbal compounds for opiate withdrawal
<p>A table showing the trials for compounds impacting opiate withdrawal symptoms in human studies (Table 1) and animal models (Table 2)</p>
Fig. 4 in In-vitro antioxidative potential of different fractions from Prunus dulcis seeds: Vis a vis antiproliferative and antibacterial activities of active compounds
Fig. 4. IC50 values of DPPH scavenging activity of isolated compounds and that of standard.
Fig. 3 in In-vitro antioxidative potential of different fractions from Prunus dulcis seeds: Vis a vis antiproliferative and antibacterial activities of active compounds
Fig. 3. Structure of isolated compounds from ethyl acetate fraction.
Segregated Nanocompartments Containing Therapeutic Enzymes and Imaging Compounds within DNA-Zipped Polymersome Clusters for Advanced Nanotheranostic Platform
<p>Data underlying the figures in the publication “Segregated Nanocompartments Containing Therapeutic Enzymes and Imaging Compounds within DNA-Zipped Polymersome Clusters for Advanced Nanotheranostic Platform”, published in <em>Small,</em> <strong>2020</strong>, 16, 1906492.</p> <p><a href="https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.201906492">https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.201906492</a></p> <p>Table of contents:</p> <p><strong>1. Figure 2</strong>; Zip file containing the numerical data for the graphs of <em>Figure 2 (2c, 2e, 2g & 2i)</em>.</p> <p><strong>2. Figure 3</strong>; Zip file containing the numerical data for the graphs of <em>Figure 3 (3a-d)</em>.</p> <p><strong>3. Figure 4</strong>; Zip file containing the numerical data for the graphs of <em>Figure 4 (4a-d)</em>.</p> <p><strong>4. Figure 5</strong>; Zip file containing the CLSM microscopic images from four different locations of 488-633-Ncomp clusters attached to the surface (<em>Figure 5a</em>) and images of the merged DY-633 and Atto-488 channels of the four locations with colocalized regions appearing in white (<em>Figure 5b</em>).</p> <p>The dataset also includes the numerical data/images for the <em>Figures S2, S3, S5, S7, S9, S10, S11, S13, S14</em> and <em>S16-S22</em>.</p>
FIG. 2. — Janstockia phallusiella n. gen., n in A new genus of notodelphyid copepod (Crustacea, Copepoda, Cyclopoida) from a compound ascidian host collected in the Suez Canal
FIG. 2. — Janstockia phallusiella n. gen., n. sp.; A, antennule; B, tip of antennule showing aesthetascs (stippled) and setae; C, antenna; D, apical claw of antenna and accessory setae; E, cephalosome with surface ornamentation of long setules omitted, ventral view showing positions of vestigial maxillae (arrowed). Scale bars: A, C, 50 μm; B, D, 25 μm; E, 300 μm.
Dietary availability determines metabolic conversion of long-chain polyunsaturated fatty acids in spiders: a dual compound-specific stable isotope approach
<p>The following dataset contains fatty acid contents (in mg.g<sup>-1</sup> and in %), stable isotopes (‰), and compound specific isotopic analyses of carbon and hydrogen (‰) data for insects (terrestrial and semi-aquatic) and spiders collected around Lake Lunz (47°85'N, 15°05'E), Austria from June to September 2020. Measurements were done after storage at -80°C for 2 hours, and freeze drying (24h), followed by taxonomic identification. Analytical details can be found in "Dietary availability determines metabolic conversion of long-chain polyunsaturated fatty acids in spiders: a dual compound-specific stable isotope approach" by Mathieu-Resuge, Margaux; Pilecky, Matthias; Twining, Cornelia; Martin-Creuzburg, Dominik; Parmar, Tarn-Preet; Vitecek, Simon; Kainz, Martin. Oikos (2021), DOI: 10.1111/oik.08513</p>
Figure 2 from: Bonacci T, Brandmayr P, Zetto Brandmayr T, Daniela Perrotta I, Guarino S, Peri E, Colazza S (2011) Volatile compounds released by disturbed and undisturbed adults of Anchomenus dorsalis (Coleoptera, Carabidae, Platynini) and structure of the pygidial gland. ZooKeys 81: 13-25. https://doi.org/10.3897/zookeys.81.1122
Figure 2 - Light microscope: A Dorsal aspects of pygidial gland; ed, efferent duct; r, reservoir; cc, collecting canal; sl, secretory lobe (Scale bar = 0.5 mm) (not treated with potassium hydroxide) B collecting canal (Scale bar = 0.125 mm) C reservoir with smooth constriction at about one third from its hind end (Scale bar = 0.125 mm) D insertion of collecting canal (black arrow) and efferent duct (white arrow) in the reservoir (Scale bar = 0.05 mm) E collecting canal with apical ramifications (white arrows) (Scale bar = 0.05 mm) F "floret" (sensu Eisner et al. 2001) (Scale bar = 0.015 mm) (treated with potassium hydroxide).
Figure 1 from: Bonacci T, Brandmayr P, Zetto Brandmayr T, Daniela Perrotta I, Guarino S, Peri E, Colazza S (2011) Volatile compounds released by disturbed and undisturbed adults of Anchomenus dorsalis (Coleoptera, Carabidae, Platynini) and structure of the pygidial gland. ZooKeys 81: 13-25. https://doi.org/10.3897/zookeys.81.1122
Figure 1 - Gas chromatograms of volatile compounds collected from disturbed (up) and undisturbed (down) adults of Anchomenus dorsalis. 1 undecane 2 heneicosane 3 (Z)-9 - tricosene 4 tricosane. On the x axis is reported the retention time (minutes). As a stationary phase an HP5–MS capillary column was used. The GC oven temperature program was 60 °C for 5 min, than increased by 10 °C/min to 280 °C.
Figure 3 from: Bonacci T, Brandmayr P, Zetto Brandmayr T, Daniela Perrotta I, Guarino S, Peri E, Colazza S (2011) Volatile compounds released by disturbed and undisturbed adults of Anchomenus dorsalis (Coleoptera, Carabidae, Platynini) and structure of the pygidial gland. ZooKeys 81: 13-25. https://doi.org/10.3897/zookeys.81.1122
Figure 3 - Transmission electron microscope (TEM): A, collecting canal with lumen (lu); the black arrows show interstitial spaces (is) B secretory lobe with secretory lumen (sl) C vesicle (v) with microvilli (mv) D microvilli structure (mv) at highest enlargement (the white arrows show the thin lamina) and E Inner wall of the reservoir with chitinous basal lamina (la) (black arrows) and massive muscle layer around.
Modeling organic aerosol over Europe in summer conditions with the VBS-GECKO parameterization: sensitivity to secondary organic compound properties and IVOC emissions [Dataset]
<p>This dataset is composed of simulation outputs of the CHIMERE model that were used to evaluate the VBS-GECKO SOA parameterization as described in the study :</p> <p>Lannuque, V., Couvidat, F., Camredon, M., Aumont, B., and Bessagnet, B. : Modelling organic aerosol over Europe in summer conditions with the VBS-GECKO parameterization: sensitivity to secondary organic compound properties and IVOC emissions, Atmos. Chem. Phys., <em>to be submitted soon</em>.<br> <br> <strong>Please cite the original ACP article when using these data in a publication.</strong></p> <p><br> The paper also contains more information about how these data were obtained.</p> <p>The dataset is composed of 34 netcdf files. The 17 "daily" files gather the daily averages and the 17 "profile" files present the average day profiles.</p> <p>Victor Lannuque</p>
Metrological generation of SI-traceable gas-phase standards and reference materials for (semi-) volatile organic compounds
<p>EN 16516 sets specifications for the determination of emissions into indoor air from construction products. Reliable, accurate and SI-traceable measurement results of the emissions are the key to consumer protection. Such measurement results can be obtained by using metrologically traceable reference materials. Gas-phase standards of volatile organic compounds (VOCs) in air can be prepared by a variety of dynamic methods according to the ISO 6145 series. However, these methods are not always applicable for semi-volatile organic compounds (SVOCs) due to their high boiling point and low vapour pressure. Therefore, a novel dynamic gas mixture generation system has been developed. With this system gas-phase standards with trace level VOCs and SVOCs in air can be prepared between 10 nmol mol<sup>-1</sup> and 1000 nmol mol<sup>-1</sup>. The VOCs and SVOCs in this study have normal boiling points ranging from 146 °C to 343 °C. Metrologically traceable reference materials of the gas-phase standard were obtained by sampling of the VOC gas-phase standard into Tenax TA® sorbent material in SilcoNert® coated stainless steel tubes. Accurately known masses between 10 ng and 1000 ng per VOC were sampled. These reference materials were used to validate the dynamic system. Furthermore, the storage and stability periods of the VOCs in the reference materials were determined as these are crucial characteristics to obtain accurate and SI-traceable reference materials. In a Round Robin Test (RRT), the reference materials were used with the aim of demonstrating the feasibility of providing SI-traceable standard reference values for SVOCs for interlaboratory comparison purposes. Based on the results from the validation, the storage and stability studies and the RRT, gas-phase standards and reference materials of VOCs and SVOCs with relative expanded uncertainties between 5 % and 12 % (<em>k</em> = 2) have been developed. These reference standards can be used as calibrants, reference materials or quality control materials for the analysis of VOC emissions.</p> <p>In this repository data from the validation, the storage and stability studies and the RRT are published which is used for the manuscript "Metrological generation of SI-traceable gas-phase standards and reference materials for (semi-) volatile organic compounds" published in Measurement Science and Technology.</p> <p>The following files can be found in this repository:</p> <p>- The following files contain data from the validation.Variation1_day1, Variation1_day2, Variation1_day3, Variation2_day1, Variation2_day2, Variation2_day3, Variation3_day1, Variation3_day2, Variation3_day3, Variation4_day1 and Variation4_day2. During the validation 4 different variations have been used and these have been tested on 3 or 2 days. The data contain information about the settings to obtain the gas-phase standard, reference materials and spiked tubes and the analysis data. </p> <p>- The "ANOVA validation data" file contains the ANOVA calculations used to obtain the repeatability standard deviation and reproducibility standard deviation.</p> <p>- The figure "Chromatogram VOCs used for the validation" is a copy of a chromatogram</p> <p>- The file "Storage and stability studies data" contains formation about the settings to obtain the gas-phase standard, reference materials and spiked tubes and the analysis data. </p> <p>- The figure "Chromatogram VOCs used for the storage and stability studies" is a copy of a chromatogram.</p> <p>- The file "RRT data" contains information about the settings to obtain the gas-phase standard, reference materials and spiked tubes and the analysis data. </p> <p>- The file "Report Homogeneity RRT" is a report on the homogeneity study performed during the RRT.</p> <p>- The figure "Chromatogram VOCs used for the RRT" is a copy of a chromatogram.</p> <p>- The file "VSL-Tubes-results-RR18-a". The dataset contains the results of a round robin test which tested the proficiency to analyse volatile organic compounds (VOC) of laboratories dealing with the determination of emissions from building materials. For this analysis check the participants were asked to send own sampling tubes filled with the adsorbent Tenax TA<sup>®</sup>, which were loaded with a reference gas mixture containing the compounds: styrene [100-42-5], n-decane [124-18-5], R(+)limonene [5989-27-5], 1,2,4-trimethylbenzene [95-63-6], decamethylcyclopentasiloxane [541-02-6], dimethylphthalate [131-11-3], dibutylphthalate [84-74-2], naphthalene [91-20-3], n-hexadecane [544-76-3] and eicosane [112-95 8]. These tubes were sent back to the participants for immediate analysis. The list of compounds was disclosed in advance. For all statistical evaluations, the mean values of the laboratories were used instead of all single measurement values. <strong>Expert laboratories:</strong> Laboratories who had successfully participated in the three former round robin tests (2014; 2016; 2018) organized by BAM were defined as expert laboratories. Their reported data were used to calculate the reference mean (ref. mean) and the reference standard deviation (ref st. dev.). <strong>Reference mean:</strong> The reference mean is determined as the robust mean value using the Hampel estimator (see Section C.5.3 in ISO 13528) on the basis of the results of the expert laboratories. It is a weighted arithmetic mean, with lower weights for outlying values. <strong>Standard deviation for proficiency assessment:</strong> The reference standard deviation for proficiency assessment is determined as the robust reproducibility standard deviation according to the Q method (see Section C.5.2 in ISO 13528) based on the results of the expert laboratories.</p>
On the Role of Modifiers in Interpretation of Noun-Noun Compounds in English
<p>Study 1: Corpus analysis of noun-noun compounds </p> <p>Study 2: Compound creation study</p>
In Silico Screening of Coffee Plant Natural Products as Lead Compounds for Stroke Remedy (Supplementary material)
<p>Data set for ICSE 2023 conference proceeding</p>
Compounding uncertainties in economic and population growth increase tail risks for relevant outcomes across sectors
<p>Understanding the long-term effects of population and GDP changes requires a multisectoral and regional understanding of the coupled human-Earth system, as the long-term evolution of this coupled system is influenced by human decisions and the Earth system. This study investigates the impact of compounding economic and population growth uncertainties on long-term multisectoral outcomes. We use the Global Change Analysis Model (GCAM) to explore the influence of compounding and feedback between future GDP and population growth on four key sectors: final energy consumption, water withdrawal, staple food prices, and CO2 emissions. The results show that uncertainties in GDP and population compound, resulting in a magnification of tail risks for outcomes across sectors and regions. Compounding uncertainties significantly impact metrics such as CO2 emissions and final energy consumption, particularly at the upper tail at both global and regional levels. However, the impact of staple food prices and water withdrawal depends on regional factors. Additionally, an alternative low-carbon transition scenario could compound uncertainties and increase tail risk, particularly in staple food prices, highlighting the influence of emergent constraints on land availability and food-energy competition for land use. The findings underscore the importance of considering and adequately accounting for compounding uncertainties in key drivers of multisectoral systems to enhance our comprehensive understanding of the complex nature of multisectoral systems. The paper provides valuable insights into the potential implications of compounding uncertainties.</p>
Fig. 2. Key HMBC correlations for compounds 1 and 2 in Insight into tetrahydrofuran lignans from Isatis indigotica fortune with neuroprotective and acetylcholinesterase inhibitor activity
Fig. 2. Key HMBC correlations for compounds 1 and 2.
Fig. 5. Experimental and calculated ECD spectra for compounds 1a in Insight into tetrahydrofuran lignans from Isatis indigotica fortune with neuroprotective and acetylcholinesterase inhibitor activity
Fig. 5. Experimental and calculated ECD spectra for compounds 1a/1b and 2 in MeOH.
Fig. 3. Key NOESY correlations for compound 1 in Lanostane triterpenoids from cultivated fruiting bodies of Ganoderma sichuanense: Determination of the C-25 absolute configuration of ganoderic acid A and its derivatives using the phenylglycine methyl ester (PGME) method
Fig. 3. Key NOESY correlations for compound 1.
ScienceDex guides
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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.