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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,029 datasets
A research paper by Sukanya Paul, published on figshare in April 2026, details the synthesis and analysis of a nickel-based coordination polymer. The study includes structural characterization via single-crystal diffraction, thermal stability analysis, Density Functional Theory (DFT) computations predicting a 1.4 eV energy gap, and catalytic performance data for reducing methyl orange and methylene blue dyes. The polymer demonstrated catalytic rate constants of 0.415 min⁻¹ and 0.26 min⁻¹ for the respective dyes and maintained conversion rates above 82% after four reuse cycles.
A computational chemistry dataset containing models to predict the disruption of human and rat transthyretin (TTR) by per- and polyfluoroalkyl substances (PFAS). The dataset includes docking models, molecular dynamics simulations, and a quantitative structure–activity relationship (QSAR) model developed using the largest available binding data set. It was created by Nuno M. S. Almeida and last updated on April 28, 2026.
A 190.6 KB document authored by D. J. Patil and last updated on 2026-04-28. It describes the synthesis and performance of nickel tungstate (NiWO4) and reduced graphene oxide composite (rGO/NiWO4) electrocatalysts for the oxygen evolution reaction in alkaline medium. The data likely contains measurements of overpotential, Tafel slope, and stability for these materials.
Three newly discovered chemical compounds from the marine-derived fungus Aspergillus versicolour SCSIO41697. Their structures were elucidated by spectroscopic analysis and quantum chemical calculations. Bioassays showed none had significant antibacterial activity or toxicity.
A dataset supporting research on a mild, efficient, and selective electrochemical method for synthesizing terminal allenes and phenols. The data likely contains computational parameters and kinetic model sensitivity analysis used to clarify the role of applied current in controlling the reaction pathway. The dataset was authored by Krzysztof Grudzień and last updated on May 11, 2026.
A Chinese study involving 40 multiparous sows investigates the effects of low-protein diversified diets supplemented with compound enzymes on swine nutrition and health. The dataset, authored by Xuewen Bi and last updated in April 2026, includes results on sow performance, nutrient digestibility, serum biochemistry, and fecal microbiota in offspring. The research employed a 2x2 factorial design comparing conventional and diversified diets with and without enzyme supplementation.
A computational modeling dataset by Zhen Wu, last updated May 7, 2026. It contains multi-compartment cable models of sensory fibers and finite element models of the human spinal cord under various postures. The 14.8 GB dataset compares the regulatory performance of two closed-loop algorithms during spinal cord stimulation therapy.
Experimental data from a study optimizing the vortex extraction of bioactive compounds from Malpighia emarginata (acerola). The work by Gilianny Rocatto Teixeira, published in 2026, used a Box-Behnken design to model the effects of sample-to-solvent ratio, velocity, and temperature on yield, total phenolic content, and antioxidant capacity.
A Box-Behnken experimental design with three factors—sample-to-solvent ratio (1:10-1:32 m/v), vortex velocity (9,000-15,000 rpm), and temperature (20-60 °C)—was used to optimize bioactive extraction from Malpighia emarginata (acerola). The dataset includes measurements for extraction yield, total phenolic content, and antioxidant capacity via DPHH assay. The study was authored by Gilianny Rocatto Teixeira and published via figshare in April 2026.
Serum metabolomics data for 61 healthy adult dogs fed either an extruded plant-based ('vegan') diet (n=31) or a commercial extruded meat-based diet (n=30) for 3 months. The dataset includes measurements of free amino acids, proteins, one-carbon metabolites, carbohydrates, fatty acids, and lipids taken at the start and end of the trial. It was authored by Sarah A.S. Dodd and harvested from the Borealis Dataverse platform, with a last update recorded in June 2026.
Edward D. Badding published data on the discovery of the MboA enzyme and its redox partner MboB in the mangotoxin biosynthetic operon. The dataset, last updated on 2026-04-28, includes findings that MboA catalyzes alkyne formation via iterative desaturations and reveals an unexpectedly short Fe–Fe distance in its crystal structure. The 8.1 MB dataset is available in TXT format under a CC-BY-NC-4.0 license.
A figshare text dataset by Edward D. Badding, last updated on 2026-04-28. It contains research data and findings on the discovery of the enzyme MboA, which catalyzes alkyne formation in the biosynthesis of the toxin mangotoxin. The dataset includes a crystal structure analysis of Fe(II)₂-MboA, revealing a short Fe–Fe distance.
Geoscience Australia provides geochemical data from hydrocarbon fluid correlation studies in the Browse Basin, North West Shelf, Australia. The dataset includes analyses of diamondoids and semi-volatile aromatic compounds from whole oil and condensate samples, used to identify multiple petroleum sources. The data supports research published in Marine and Petroleum Geology, Volume 113, 2020.
Raw electrochemical and materials characterization data supports a study on a novel manganese tungstate electrocatalyst. The 43.6 MB dataset includes instrument files and text data for full reproducibility of the related publication. Author Shuangshuang Zhang published it on figshare under a CC-BY-4.0 license.
Chromatographic data supports a validated UHPLC method for quantifying everolimus residues on pharmaceutical equipment surfaces. The method was developed by Jagdish Gohel using an Analytical Quality by Design framework and validated per ICH Q2 guidelines. The dataset was last updated in April 2026.
Experimental data from a 2026 study by Fang Wei-wei on a novel heterogeneous photocatalyst for atom transfer radical polymerization. The research demonstrates high monomer conversion rates exceeding 95% and includes results from a large-scale 20-liter synthesis. The dataset contains supporting files like images, molecular structures, and documentation.
Salmonella serovar isolations from testing compound poultry feed in Great Britain between 2012 and 2014. The data lists and counts the first report of a salmonella isolate from a known group on a single occasion. Testing was conducted by the UK's Animal and Plant Health Agency (APHA) in laboratories accredited to BS EN ISO 17025:2000 and other quality standards.
Compound 42 demonstrated a urate-lowering efficacy ratio of 88.76% in acute hyperuricemia mice, significantly superior to Lesinurad (39.02%). The dataset likely contains pharmacological metrics for this novel pyrrole acylsulfonamide, including IC50 values for URAT1 (2.81 ± 0.40 μM) and GLUT9 (12.53 ± 1.33 μM), pharmacokinetics, and ligand efficiency. Author Zhenqian Wang uploaded the data to figshare in April 2026.
108.9 KB PDF dataset lists organic compounds identified in Vitex doniana leaf extract via gas chromatography–mass spectrometry. It was authored by Abubakar Aji and last updated on May 6, 2026. The dataset includes hydrocarbons, esters, aldehydes, acids, and oxygenated heterocycles.
Proteoform Studio software workflows for automating antibody subunit analysis via middle-down mass spectrometry. The dataset, created by Amy K. Carfagno and last updated in April 2026, includes results demonstrating over 80% sequence coverage of antibody subunits. It is a small dataset of 97.6 KB stored in an XLSX file.