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1,294 results for “reactions”
Colonial coral resilience by decreasing size: reaction to increased detrital influx during onset of the late Palaeozoic Ice Age
<p><span>Modern coral reefs and associated biodiversity are severely threatened by increasing terrestrial runoff. Similar scenarios could be suspected for geological times, but reef coral resilience is still an enigma. In late Visean</span><span>-</span><span>Serpukhovian (Mississippian foraminiferal zones/MFZ 14-16) times, a major glaciation phase of the late Palaeozoic Ice Age (LPIA) associated with enhanced terrestrial weathering and runoff coincides with a biodiversity crisis and coral reef decline. In this study, the impact of enhanced terrestrial runoff is tested on size variations of colonial corals <em>Aulina rotiformis</em> and <em>Lithostrotion decipiens</em> along a gradient of contemporaneous (Serpukhovian) open marine carbonate to nearshore siliciclastic facies in South China. Along this gradient, their sizes decrease from carbonate, through intermediate carbonate-siliciclastic, to siliciclastic facies. This is consistent with increasing abundance of terrestrial materials of high silicon, aluminium, and phosphorus values. On a larger million</span><span>-</span><span>year</span><span>-</span><span>long interval (MFZ14-16) and for several palaeocontinents, size data of <em>Lithostrotion decipiens</em> and <em>Siphonodendron pauciradiale</em> show a distinct decline in late Visean, when enhanced terrestrial weathering occurred commonly with palaeosols developed during regression. This suggests that terrestrial sediment and nutrient input may have mainly controlled phenotypic plasticity in Mississippian reef corals, with a decrease in size as a component of resilience across the LPIA onset.</span></p>
raw characterization data for the article "Synthesis of Propargyl Silanes from Terminal Alkynes via a Migratory Sonogashira Reaction"
<p>Raw NMR, IR and MS data for the article "Synthesis of Propargyl Silanes from Terminal Alkynes via a Mi-gratory Sonogashira Reaction" published in Chemical Communications, DOI: </p> <p><a href="https://doi.org/10.1039/D3CC01847D">https://doi.org/10.1039/D3CC01847D</a></p> <p>The number of the folders either correspond to compounds numbers in the article or the name of the folder is self-describing. All details concerning conditions and equipment for measurements can be found in the supporting information of the article.</p>
Infrared action spectroscopy as tool for probing gas-phase dynamics: Protonated Dimethyl Ether ((CH3)2OH+) formed by the reaction of CH3OH2+ with CH3OH
<p>The series of folder contain the .log files from Gaussian(R) 16 of the different species and at different level of theories, as specified in the subfolders and filenames. The data refer to calculations that have been submitted for publication as an original research paper:</p> <p>Title: "Infrared action spectroscopy as tool for probing gas-phase dynamics: Protonated Dimethyl Ether, (CH<sub>3</sub>)<sub>2</sub>OH<sup>+</sup>, formed by the reaction of CH<sub>3</sub>OH<sub>2</sub><sup>+</sup> with CH<sub>3</sub>OH</p> <p>Journal: Molecular Physics</p> <p>Authors: V. Richardson, D.B. Rap, S. Brünken and D. Ascenzi</p>
raw data for the article "Copper(I)-BOX Catalyzed Asymmetric 3-Component Reaction for the Synthesis of Trifluoromethylated Propargylic Ethers and Anilines"
<p>Raw NMR, HPLC, IR and MS data for the article "Copper(I)-BOX Catalyzed Asymmetric 3-Component Reaction for the Synthesis of Trifluoromethylated Propargylic Ethers and Anilines" published in Angewandte Chemie, DOI: </p> <p><a href="https://doi.org/10.1002/anie.202305776">https://doi.org/10.1002/anie.202305776</a> </p> <p>The number of the folders either correspond to compounds numbers in the article or the name of the folder is self-describing. All details concerning conditions and equipment for measurements can be found in the supporting information of the article.</p>
Transposable elements potentiate radiotherapy-induced cellular immune reactions via RIG-I-mediated virus-sensing pathways
<p>Mass spectrometry-based proteomics source data.</p>
A novel preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs - Supplementary Material
<p>All Supplementary materials and source data for the manuscript.</p> <p>The reported analyses and results can be reproduced via the described IPython notebooks which can be found under www.github.com/Novartis/SPD</p>
Seismic Signatures of the 12C(α, γ)16O Reaction Rate in White Dwarf Models with Overshooting
<p>This data set has all necessary files and scripts to reproduce figures 1-8 in our accepted manuscript.</p>
Data for "Derivative voltammetry: a simple tool to probe reaction selectivity in photoelectrochemical cells"
<p>Data archive for "Derivative voltammetry: a simple tool to probe reaction selectivity in photoelectrochemical cells" </p> <p><a href="https://doi.org/10.1039/D2SE00692H">https://doi.org/10.1039/D2SE00692H</a></p>
Extreme events, trophic chain reactions, and shifts in phenotypic selection
<p>Demographic consequences of rapid environmental change and extreme climatic events (ECEs) can cascade across trophic levels with evolutionary implications that have rarely been explored. Here, we show how an ECE in high Arctic Svalbard triggered a trophic chain reaction, directly or indirectly affecting the demography of both overwintering and migratory vertebrates, ultimately inducing a shift in density-dependent phenotypic selection in migratory geese. A record-breaking rain-on-snow event and ice-locked pastures led to reindeer mass starvation and a population crash, followed by a period of low mortality and population recovery. This caused lagged, long-lasting reductions in reindeer carrion numbers and resultant low abundances of Arctic foxes, a scavenger on reindeer and predator of migratory birds. The associated decrease in Arctic fox predation of goose offspring allowed for a rapid increase in barnacle goose densities. As expected according to r- and K-selection theory, the goose body condition (affecting reproduction and post-fledging survival) maximising Malthusian fitness increased with this shift in population density. Thus, the winter ECE acting on reindeer and their scavenger, the Arctic fox, indirectly selected for higher body condition in migratory geese. This high Arctic study provides rare empirical evidence of links between ECEs, community dynamics and evolution, with implications for our understanding of indirect eco-evolutionary impacts of global change.</p>
Single-atom catalysis in space: Computational exploration of Fischer–Tropsch reactions in astrophysical environments
<p>This supporting material contains:</p> <ul> <li>Cartesian coordinates of the PBE optimized minima and transition states for the reactions under study, in XYZ format.</li> <li>Inputs for the <a href="https://www.cp2k.org/">CP2K</a> and <a href="https://www.crystal.unito.it/">Crystal17</a> packages.</li> <li>Vibrational calculations with all the frequencies.</li> <li>Inputs and outputs for the benchmark study performed with the <a href="https://gaussian.com/">Gaussian16</a> package.</li> </ul>
Data sets and machine learning models for: Machine learning from quantum chemistry to predict experimental solvent effects on reaction rates
<p>The datasets and final machine learning model files for the manuscript "Machine learning from quantum chemistry to predict experimental solvent effects on reaction rates". Citation should refer directly to the manuscript:</p> <ul> <li>Chung, Y.; Green, W. H. Machine learning from quantum chemistry to predict experimental solvent effects on reaction rates. <em>Chemical Science </em><strong>2024,</strong> doi: <a href="https://doi.org/10.1039/D3SC05353A">10.1039/D3SC05353A</a></li> </ul> <p>To use the machine learning models, please refer to the sample files and instructions on <a href="https://github.com/yunsiechung/chemprop/tree/RxnSolvKSE_ML">https://github.com/yunsiechung/chemprop/tree/RxnSolvKSE_ML</a>. </p> <p>Detailed information can be found in README.md file.</p> <p><br><strong>Details on the files</strong></p> <p>In the pretraining and finetuning set csv files, each column represents:</p> <ol> <li>rxn_smiles: atom-mapped reaction SMILES</li> <li>solvent_smiles: solvent SMILES</li> <li>ddGsolv: solvation free energy of activation of a reaction-solvent pair at 298K in kcal/mol (main prediction target)</li> <li>ddHsolv: solvation enthalpy of activation of a reaction-solvent pair at 298K in kcal/mol (main prediction target)</li> <li>dGsolv_reactant: solvation free energy of reactant(s) at 298K in kcal/mol (additional feature)</li> <li>dGsolv_product: solvation free energy of product(s) at 298K in kcal/mol (additional feature)</li> <li>dHsolv_reactant: solvation enthalpy of reactant(s) at 298K in kcal/mol (additional feature)</li> <li>dHsolv_product: solvation enthalpy of product(s) at 298K in kcal/mol (additional feature)</li> </ol> <p><strong>Data sets under 'RxnSolvKSE_dataset_v1.1.zip'</strong></p> <ul> <li>pretraining_set: contains the dataset used for pre-training <ul> <li>all_data: contains all calculated data <ul> <li>pretraining_rxn_solvent_ddGsolv_ddHsolv_with_features_all.csv: contains both main prediction targets and additional feature for reaction-solvent pairs</li> <li>pretraining_solvent_info.csv: list of all solvents</li> <li>pretraining_unique_rxn.csv: list of all reactions, both forward and reverse directions</li> </ul> </li> <li>chosen_500k_data: contains the chosen 500k data <ul> <li>pretraining_rxn_solvent_ddGsolv_ddHsolv_500k.csv: contains main prediction targets for reaction-solvent pairs</li> <li>pretraining_features_react_prod_dGsolv_dHsolv_500k.csv: contains additional features for reaction-solvent pairs</li> <li>train_test_split: contains the 5-fold random split training and test sets.</li> </ul> </li> </ul> </li> <li>finetuning_set: contains the dataset used for fine-tuning <ul> <li>all_data: contains all calculated data <ul> <li>finetuning_rxn_solvent_ddGsolv_ddHsolv_with_features_all.csv: constains both main prediction targets and additional features for reaction-solvent pairs. The rxn_key column indicates whether the reaction is bimolecular hydrogen abstraction (bihabs), unimolecular hydrogen migration (intrahabs), or radical addition to a multiple bond (raddition). The 'fwd' and 'rev' each indicate forward and reverse reactions.</li> <li>finetuning_solvent_info.csv: list of all solvents</li> <li>finetuning_unique_rxn.csv: list of all reactions, both forward and reverse directions</li> </ul> </li> <li>chosen_data: contains chosen data <ul> <li>finetuning_rxn_solvent_ddGsolv_ddHsolv_chosen.csv: contains main prediction targets for reaction-solvent pairs</li> <li>finetuning_features_react_prod_dGsolv_dHsolv_chosen.csv: contains additional features for reaction-solvent pairs</li> </ul> </li> </ul> </li> <li>experimental_set: contains the experimental rate constant data used to test the model. The original experimental data can be found at <a href="../record/7747557">https://zenodo.org/record/7747557</a>. <ul> <li> expt_rxn_atom_mapped_smiles.csv: contains the atom-mapped reaction SMILES used for the experimental data.</li> <li>expt_data_collected.xlsx: contains all experimental data and detailed information</li> <li>expt_rxn_solv_smiles_with_features_all.csv: contains the computed additional features for the experimental reaction-solvent pairs.</li> </ul> </li> </ul> <p><strong>Machine learning model files under 'RxnSolvKSE_ML_model_files.zip'</strong></p> <ul> <li>Contains the Chemprop machine learning model files for predicting ddGsolv and ddHsolv for a reaction-solvent pair. It takes atom-mapped reaction SMILES and solvent SMILES as inputs.</li> <li>To use these ML models, please refer to the sample files and instructions on <a href="https://github.com/yunsiechung/chemprop/tree/RxnSolvKSE_ML">https://github.com/yunsiechung/chemprop/tree/RxnSolvKSE_ML</a></li> </ul>
Post-marketing Evaluation of Reactions Following Receipt of Recommended Adolescent Pertussis Vaccine
ClinicalTrials.gov study NCT00304265. IPD Sharing: Not stated. Countries: 1. Publications: 1.
The Safety of Administering a Second Dose of a COVID-19 mRNA Vaccine in Individuals Who Experienced a Systemic Allergic Reaction to an Initial Dose
ClinicalTrials.gov study NCT04977479. IPD Sharing: Not stated. Countries: 1. Publications: 1.
Evaluation of TNF-α Blockade Effect in Patients With Severe Cutaneous Adverse Drug Reactions
ClinicalTrials.gov study NCT01276314. IPD Sharing: Not stated. Countries: 1. Publications: 4.
Premedication to Reduce Amivantamab Associated Infusion Related Reactions
ClinicalTrials.gov study NCT05663866. IPD Sharing: YES. Countries: 5. Publications: 0.
Minimising Adverse Drug Reactions and Verifying Economic Legitimacy in Children (MARVEL-PIC)
ClinicalTrials.gov study NCT05667766. IPD Sharing: YES. Countries: 1. Publications: 1.
Characterization of Dermal Reactions in Pediatric Patients With ADHD Using DAYTRANA
ClinicalTrials.gov study NCT00434213. IPD Sharing: NO. Countries: 1. Publications: 1.
Assessment of Chiropractic Treatment Using Reaction and Response Times in Members of the Special Operation Forces (ACT2)
ClinicalTrials.gov study NCT02168153. IPD Sharing: Not stated. Countries: 1. Publications: 2.
Does Fluticasone Propionate Reduce the Late Allergic Reaction When the Drug is Given Post-allergen?
ClinicalTrials.gov study NCT00716963. IPD Sharing: Not stated. Countries: 1. Publications: 12.
The Adverse Drug Reaction (ADRe) Profile for Polypharmacy
ClinicalTrials.gov study NCT03955133. IPD Sharing: NO. Countries: 1. Publications: 3.
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.