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1,923 results for “compounds”
Supplementary Material for "TITANIA Model-Free Interpretation of Residual Dipolar Couplings in the Context of Organic Compounds"
<p>Simulation input (RDC data, input geometries, keywords) and output files (simulation / geometry trajectories, alignment data, SECONDA analysis) for isopinocampheol, tubocurarine and strychnine runs with the TITANIA software.</p>
High-pressure x-ray diffraction data for arsenolite and its inclusion compound with helium
<p>X-ray diffraction data for arsenolite and its inclusion compound collected at the European Synchrotron Radiation Facility.</p>
High-pressure X-ray diffraction data for arsenolite helium inclusion compound
<p>High-pressure x-ray diffraction data for arsenolite inclusion compound with helium collected at the European Synchrotron Radiation Facility.</p>
Data for article "Single metal four-electron reduction by U(ii) and masked "U(ii)" compounds"
<p>This upload contains raw data (NMR, X-Ray, Elemental Analysis, IR) files for the article.</p>
Spin-Glass Behavior in LaCu4Mn Compound
<p>The experimental results of the X-ray powder diffraction, magnetic susceptibility, electrical resistivity, and specific heat measurements of the LaCu<sub>4</sub>Mn compound are presented. LaCu<sub>4</sub>Mn is an intermetallic compound that crystallizes in the hexagonal CaCu<sub>5</sub>-type structure (space group P6/mmm, No. 191), where the atoms on the 3g (1/2, 0, 1/2) site create a kagome lattice, which can cause the spin frustration and leads to a variety of interesting states of matter, such as spin-ice, spin-liquid, and spin-glass states. The Rietveld refinement reveals a random distribution of Mn and Cu atoms on the 3g and 2c site, where about 80% of Mn atoms occupy the 3g site. The lattice parameters are a=5.252(1) Å and c=4.176(1) Å. The low-field zero-field-cooled and field-cooled DC magnetic susceptibilities show splitting below the spin freezing temperature T<sub>f</sub> ≈33 K. At 2 K the magnetization M(H) exhibits hysteresis with coercivity field of ≈5 kOe. The AC susceptibility measurements exhibit a frequency-dependent cusp, associated with a frequency-dependent freezing temperature. Moreover, there is no clear sign of long range magnetic order in specific heat and resistivity measurements.</p>
The effect of polyphenol compounds on Helicobacter pylori eradication: a systematic review with meta-analysis
<p>Objectives: Polyphenol compounds are classified as organic compounds with phenolic units exhibiting a variety of biological functions. This meta-analysis aims to assess the efficacy and safety of polyphenol compounds (curcumin, cranberry, garlic, licorice, and broccoli) in eradicating Helicobacter pylori.</p> <p>Design: Systematic review and meta-analysis.</p> <p>Data sources: These include PubMed, Embase, The Cochrane Library, Web of Science, Medline, Chinese National Knowledge Infrastructure database , Chinese Scientific Journal Database , and Wan Fang database from inception to January 2022.</p> <p>Study selection: All randomized controlled trials comparing polyphenol compounds with the placebo or used as an adjunct treatment are included in this meta-analysis.</p> <p>Data synthesis: The treatment effect for dichotomous outcomes were assessed using risk ratio, while for continuous outcomes, mean differences (MDs) both with 95% CIs, were used. Subgroup analyses were carried out for different treatment schemes and polyphenol compound species. </p> <p>Results: 12 trials were included in the meta-analysis. The total eradication rate of H.pylori in the polyphenol compounds group was higher than in the group without polyphenol compounds. Statistical significance was also observed (RR 1.19, 95% CI:1.03 to 1.38, P=0.02). The most frequent adverse effects of polyphenol compounds included diarrhea, headache, and vomiting. However, there were no differences regarding side effects between the two groups (RR 1.47, 95% CI: 0.83 to 2.58, P=0.18). In subgroup analyses, the H.pylori eradication rate regimens with polyphenols therapy was superior to that of regimens without polyphenols therapy in the polyphenols versus placebo subgroup (RR 4.23, 95% CI:1.38 to 12.95, P=0.01), polyphenols plus triple therapy versus triple therapy subgroup (RR 1.11, 95% CI: 1.01 to 1.22, P=0.03).</p> <p>Conclusion: Polyphenol compounds can improve H.pylori eradication rates. Polyphenol compounds plus standard triple therapy can significantly improve the eradication. However, no evidence of a higher incidence of side effects could be found.</p> <p>PROSPERO registration number: CRD42022307477</p>
Volatile compounds of five mangrove species and parts
<p><span>Mangrove plants contain a variety of secondary metabolites, which are important for their survival and adaptation to the coastal environment, as well as for producing bioactive compounds. To reveal differences in mangrove volatile</span><span>s</span><span>, </span><span>a </span><span>GC-MS </span><span>method</span><span> was </span><span>built</span> <span>up</span> <span>and</span><span> used to analyze and identify five mangrove species' leaf, root, and stem. </span><span>The relative content and type of volatile compounds were counted and compared, and their pathway enrichment analysis was p</span><span>erformed. The results showed that 5</span><span>32 compounds were detected in the l</span><span>eaf, root, and stem parts of five mangrove species, which </span><span>were</span><span> grouped into 18 classes including alcohols, aldehydes, alkaloids, alkanes, etc. The number of compounds found was from 41 to 86 in each part of five mangrove species, <em>A</em>. <em>corniculatum</em> leaves and <em>A</em>. <em>marina</em> roots contained a maximum of 86 compounds. 247 compounds were found in <em>A</em>. <em>corniculatum</em>, 245 in <em>K</em>. <em>candel</em>, and 240 in <em>A</em>. <em>marina</em>. Roots, stems, and leaves each had 399, 342, and 339 compounds. There were 40 unique compounds in <em>A</em>. <em>corniculatum</em> leaves, and 39 in <em>A</em>. <em>corniculatum</em> stems.</span> <span>71 common compounds occurring in more than two species or organ parts were analyzed by PLS-DA model. Compared w</span><span>it</span><span>h the contents and compositions of their compounds, <em>A</em>. <em>ilicifolius</em> and <em>B</em>. <em>gymnorrhiza</em> differed significantly from the other species</span><span>, </span><span>while the leaves differed significantly from the other parts. </span><span>Unique compounds and common compounds were found to have a significant difference in composition and concentration between species and parts based on the results of one-way analysis of variance, principal component analysis, and hierarchical clustering analysis. </span><span>VIP screening and pathway enrichment analysis were performed </span><span>on</span><span> 17 common compounds closely related to mangrove tree species or parts</span><span>, and </span><span>these compounds </span><span>were involved in metabolic pathways of C10 isoprenoids, C15 isoprenoids, fatty alcohols, etc. These findings might help in the development of genetic varieties and medicinal utilization of mangrove plants.</span></p>
Supplementary Materials for "An Automated Detection of Confusing Variable Pairs with Highly Similar Compound Names in Java and Python Programs"
<p>This is a dataset contains the data collected through the empirical study in our paper "An Automated Detection of Confusing Variable Pairs with Highly Similar Compound Names in Java and Python Programs."</p>
Rat gadoxetate MRI signal dataset for the IMI-WP2-TRISTAN Six Test Compounds study
<p>Dataset to accompany the manuscript "Use of In Vivo Imaging and Physiologically-Based Kinetic Modelling to Predict Hepatic Transporter Mediated Drug–Drug Interactions in Rats" by Nicola Melillo, Daniel Scotcher, J. Gerry Kenna, Claudia Green, Catherine D. G. Hines, Iina Laitinen, Paul D. Hockings, Kayode Ogungbenro, Ebony R. Gunwhy, Steven Sourbron, John C. Waterton, Gunnar Schuetz, and Aleksandra Galetin (referred to as the 'Six Test Compounds' study).</p> <p><strong>data.zip</strong></p> <p>After extracting the contents within the data.zip folder, the MRI signal data acquired in this study are provided in csv format and can be found inside the <code>data/SixTestCompounds/01_signals</code> subfolder. Each csv file contains the liver and spleen region of interest (ROI) time curve data for a single rat at a specific site and day, after administration of the test compound of interest.</p> <p>The corresponding filename for each file is formatted as a string containing study descriptors (metadata) separated by underscores, i.e., filename = <code>compound_site_RatNumber_dayNumber_dataType</code>, e.g., <code>Asunaprevir_E_Rat2_2_Signals</code>.</p> <p><strong>results.zip</strong></p> <p>The results and figures relating to this manuscript were created using the outputs contained in <code>results/SixTestCompounds/2022-09-01</code>.</p> <p><code>01_model_ouputs</code> contains all outputs generated as a result of the tracer kinetic model fitting. Within this, plotted signal time curves for each acquistion per rat may be found in <code>figures/per_rat</code>, while average deltaR1 curves per drug may be found in <code>figures/per_drug</code>. All estimated parameter variables from the fitting are stored in <code>all_parameters.csv</code>. The folder <code>relaxation_rates_and_signals</code> contains the fitted MRI signal data in a similar format to the original csv data in <code>data/01_signals</code>. Additional columns have been included showing the MRI signals converted to R1.</p> <p><code>02_effect_sizes</code> contains results of the statistical analysis performed on the tracer kinetic modelling output. This is summarised in tabular format in <code>effect_sizes.csv</code>, while graphical distributions are provided within the <code>figures/</code> folder. <code>fit_errors.txt</code> contains an ID list for any computational fitting errors found during quality control of the tracer kinetic modelling.</p>
LC-MS/MS data of pharmaceutical compounds for lIbrary building
<p>Dataset used for MergeION package testing are provided by Janssen Pharmaceutica. It consists of known standard pharmaceutical compounds for which high quality Q-Exactive MS/MS data is provided. Details about these compounds can be found in Metadata_Library.txt. All datasets were acquired in positive ion mode through either DDA (data-dependent acquisition) or targeted MS/MS. Raw data in profile mode were converted into centroid-mode mzML or mzXML files using MSConvertGUI</p> <p> </p>
IDSL.CSA annotated compounds for ST001000 study - DDA missed
<p>This table has compounds that were annotated using CSA library but were missed by DDA libraries. It suggests that a combined annotation using CSA and DDA libraries can boost the annotation rates for MS1 only data. </p>
Knowledge-driven compound interpretation. A corpus study on German complex nouns headed by -stoff
<p>Dataset for publication "Knowledge-driven compound interpretation. A corpus study on German complex nouns headed by -stoff"</p> <p>To appear in: SKASE Journal of Theoretical Linguistics, ISSN: <a href="https://portal.issn.org/resource/ISSN/1336-782X">1336-782X</a></p> <p>Authors: Olav Mueller-Reichau (University of Leipzig, Germany) and Matthias Irmer (OntoChem GmbH, Halle (Saale), Germany)</p> <p> </p>
Compound flood risk analysis in CONUS
<p>This repository includes the developed E3SM source code for running MOSART simulation with a downstream boundary and a suite of codes for performing the statistical analysis of compound flood risk assessments. For the access to the full MOSART simulation output, please contact the author. </p>
NMR AS A TOOL FOR COMPOUND IDENTIFICATION IN MIXTURES
<p>Data set used for the paper NMR AS A TOOL FOR COMPOUND IDENTIFICATION IN MIXTURES.</p>
Molecular and 13C isotopic composition of diacids and related compounds in wintertime PM2.5 at three sites over Northeast Asia – Data set
<p>To investigate the spatial changes in atmospheric organic aerosols (OA) loading and composition over the northeast Asian region, fine aerosols (PM<sub>2.5</sub>) were collected at three sites: Tianjin (TJ), North China and in Padori (PD) and Daejeon (DJ), South Korea, during winter 2019. We studied the molecular distributions and compound-specific carbon isotopic composition (δ<sup>13</sup>C) of dicarboxylic acids (diacids), oxocarboxylic acids (oxoacids) and α-dicarbonyls as well as the carbonaceous and inorganic ionic components in two sets of selected samples, representing a clean and a polluted period, during the campaign. Based on the molecular distributions and δ<sup>13</sup>C of diacids and related compounds and mass ratios and linear relations of selected species, we discuss the origins of OA and the influence of long-range transported air masses on their loading and composition over Northeast Asia.</p>
[PLDI'23] Compound Memory Models: Artifact
<p>This is the artifact for the PLDI'23 Artifact Evaluation for the submission "Compound Memory Models". See README.md for more details.</p>
PubChem compounds before and after standardization
<p>This repository contains a subset of 200k PubChem compounds before and after standardization.<br> This dataset is the basis of the PubChem-pretrained model presented in "Standardizing chemical compounds with language models" (available on <a href="https://doi.org/10.26434/chemrxiv-2022-14ztf-v2">ChemRxiv</a>, see also the associated <a href="https://github.com/rxn4chemistry/rxn-standardization">GitHub repository</a>).</p> <p>The associated pretrained model is also provided here, along with the splits used for training.</p> <p>The data is provided under the <a href="https://cdla.dev/sharing-1-0/">CDLA-Sharing-1.0</a> license.</p> <p>Provided files:</p> <ul> <li>README.md: General README.</li> <li>src_and_tgt_all.csv: All the compounds before and after standardization, in CSV format.</li> <li>src-train.txt: The tokenized compounds before standardization in the train split.</li> <li>tgt-train.txt: The tokenized compounds after standardization in the train split.</li> <li>src-valid.txt: The tokenized compounds before standardization in the validation split.</li> <li>tgt-valid.txt: The tokenized compounds after standardization in the validation split.</li> <li>src-test.txt: The tokenized compounds before standardization in the test split.</li> <li>tgt-test.txt: The tokenized compounds after standardization in the test split.</li> <li>LICENSE.md: The details of the CDLA-Sharing-1.0 license.</li> <li>pretrained_pubchem_step_120000.pt: the pretrained model.</li> </ul>
Data from: Earthworm increase litter decomposition irrespective of deposited compounds
<p>Earthworms modulate carbon and nitrogen cycling in terrestrial ecosystems, but their effect may be compromised by the deposition of pollutants from industrial emissions. However, studies investigating how deposited compounds affect the role of earthworms in carbon cycling such as litter decomposition are lacking, although the interaction of earthworms and deposited compounds are important for understanding the impact of pollutants on ecosystems and the potential of earthworms in bioremediation. We performed a 365-day in situ litterbag decomposition experiment in a deciduous (<em>Quercus variabilis</em>) and coniferous (<em>Pinus massoniana</em>) forest in southeast China. We manipulated nitrogen (N), sodium (Na) and polycyclic aromatic hydrocarbons (PAHs) as model compounds during litter decomposition with and without earthworms (<em>Eisenia fetida</em>).</p>
Insect Odorant Binding Protein Dataset of Binding Affinities against Volatile Organic Compounds
<p>This is an archival version of the initial iOBPdb dataset of insect odorant binding protein binding affinities against volatile organic compounds. It contains 181 functional studies containing 382 unique OBPs from 91 insect species for 622 individual VOC targets.</p>
An orally angiotensin - (1 – 7) inclusion compound reduce time to reaction in 2 stroop task and modify heart rate variability after continuous test in mountain 3 bike cyclists
<p>data for An orally angiotensin - (1 – 7) inclusion compound reduce time to reaction in 2 stroop task and modify heart rate variability after continuous test in mountain 3 bike cyclists,<br> </p> <p>Recently our group showed that hydroxypropyl β-cyclodextrin (HPβ-CD)-Angiotensin-(1-7) (HPβ-CD-Ang-[1-7]) oral formulation affects performance and decreases the perceived effort of mountain bike (MTB) athletes.</p> <p>Twenty-one male MTB practitioners were divided into a continuous protocol time trial and repeated sprint groups. Three hours before a 20-km cycling time trial or 4×30-s repeated all-out sprints on a leg cycle ergometer, the athletes received HPβ-CD-Ang-(1-7) (0.8 mg) or HPβ-CD-placebo (only HPβ-CD) oral capsules over a 7-day interval randomized crossover design. At rest and immediately after the exercise protocol, the ratings of perceived recovery and the visual analog scale were assessed, and the volunteers completed the Stroop task (ST). Heart rate variability was measured at rest and peak effort. There were no differences in the perceived variables. The ST showed that HPβ-CD-Ang-(1-7) supplementation reduced the reaction time (rest 1032±331 ms vs. after protocol 902±286 ms, p=0.05) after the continuous time trial. The withdrawal of the parasympathetic components in the peak effort to the continuous protocol was not different from that of rest in the HPβ-CD-Ang-(1-7) condition. The results are pioneering, especially in humans, but indicate that Angiotensin-(1-7) potentially affects reaction time and the parasympathetic withdrawal after continuous protocol time trial.</p>
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.