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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,324 datasets
An integrated analytical dataset for eleven flue-cured tobacco cultivars combines sensory evaluation, biochemical characterization, and volatile organic compound (VOC) profiling. The data was generated by author Yanguo Ke and published on figshare in April 2026. Statistical analyses include hierarchical cluster analysis, partial least squares-discriminant analysis, and Spearman correlation to explore relationships between sensory attributes, biochemical components, and VOCs.
Qiliang Teng uploaded a research document on figshare in April 2026. The study explores the mechanisms of the traditional Chinese medicine formula Guo Lou Qu Mai Wan (GLQMW) in treating bladder cancer. It uses bioinformatics, systems pharmacology, and molecular docking to build a prognostic model and identify the potential active compound pachymic acid.
Australian Ocean Data Network provides a text resource examining ocean margins, the transitional zones between oceans and continents. The resource likely contains information on benthic life dynamics and biogeochemical reactions influenced by steering mechanisms like tectonics and sea-level fluctuations. It was last updated on 2026-05-05.
Site-specific N-glycosylation and core fucosylation of pAPN identified by mass spectrometry. The dataset includes all identified glycosylation sites, glycan compositions, fucosylation status, and corresponding intensities. It is a 821.5 KB XLSX file authored by Limeng Sun and last updated on 2026-05-18.
Experimental data elucidates the biosynthetic pathway of guanitrypmycin-type alkaloids in Kitasatospora azatica. The dataset includes NMR analysis results for compounds 1, 2a, 2b, 3a, and 3b, leading to a structural reassignment of guanitrypmycins. It was authored by Philipp Mann and last updated on April 14, 2026.
Guoqiang Bian's dataset provides toxicity analysis data for compounds found in the medicinal plant Pinellia ternata. The dataset is stored in an XLS file sized at 5.5 KB and was last updated on 2026-05-18. It is shared under a CC-BY-4.0 license.
Guoqiang Bian published an in silico ADME analysis of compounds found in the herb Pinellia ternata on figshare in May 2026. The dataset is a 5.5 KB Excel file containing computational predictions for pharmacokinetic properties. Its small size suggests a limited scope, likely profiling a specific set of compounds.
Guoqiang Bian compiled physical and chemical properties of compounds found in the plant Pinellia ternata. The dataset is stored in an XLS file sized at 5.5 KB. It was last updated on 2026-05-18.
PdCu/SSZ-13 zeolite achieved an NOx uptake of 145.8 μmol·g⁻¹ and retained 83% efficiency in the presence of C3H6. The dataset supports a 2026 research article by Chuan Gao published on figshare. It contains experimental results for catalyst adsorption capacities.
Supplementary Table 1 contains NMR-TITAN best-fit values and bootstrapped errors in an Excel file. The dataset is 14.0 KB in size and was authored by Alisa Dengler. It was last updated on May 22, 2026.
Christian E. Gerber published a dataset on figshare in April 2026 detailing novel anthranilic anilide-based TRPM4 channel inhibitors. The 6.3 KB CSV file contains results from a structure–activity relationship (SAR) study that identified compound PBA (118), which exhibits increased potency and lower cytotoxicity compared to a reference inhibitor. The data includes findings on scaffold modifications, substitution effects, and structural analyses supporting future TRPM4 drug development.
A novel numerical method addresses the problem of dead zones in catalytic and biocatalytic processes, which reduce reactor productivity due to diffusional transport limitations. The work by Mirosław Szukiewicz of Rzeszów University of Technology proposes a fast computational technique to locate these moving boundaries within catalyst pellets. This method, combined with orthogonal collocation on finite elements, is designed for analyzing packed bed reactor performance.
54.9 KB of computational data from density functional theory (DFT) calculations investigating the mechanism of nitrous oxide (N2O) reduction. The dataset was authored by Farshad Shiri and last updated on April 18, 2026. It reveals a concerted (3 + 2)-like cyclic elimination pathway with a calculated energy barrier of 2.8 kcal/mol.
A dataset from 2026 detailing the synthesis and characterization of poly(L-lactide)-co-poly(ε-caprolactone) copolymers. It was created by author Marta Navarro and harvested from the e-cienciaDatos Dataverse. The data likely contains results from experiments using novel aluminum catalysts to control copolymer microstructure.
The Cascade dataset contains results from a stochastic reaction-diffusion model examining 3-terminal tandem photocathode architectures for photoelectrochemical CO2 reduction. The model was created by Matthew Salazar and published on figshare in April 2026. It focuses on design principles coupling surface chemistry and transport of intermediates like CO.
Hydrocarbon fluid samples from the Browse Basin, Australia, analyzed using comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry (GC × GC-TOFMS). The data includes measurements of semi-volatile aromatics (SVA), diamondoids, aromatic maturity ratios, and stable carbon isotopic compositions for selected compounds. The study, published in Marine and Petroleum Geology in 2020, demonstrates mixed hydrocarbon sources in numerous basin accumulations.
Ken and Betwa River catchments in Central India are the focus of this study on hydroclimatic hazards. The dataset, authored by Amit Kumar and last updated in April 2026, examines the spatio-temporal variability of compound extreme events like warm-dry conditions over four decades. It includes a Composite Resilience Index (CRI) developed at the district level to assess socio-economic vulnerability.
Juan José López Martin's dataset from e-cienciaDatos Harvested Dataverse investigates the role of zeolite structure and acidity in copper-based catalysts for dimethyl ether steam reforming (DME-SR). The data includes performance metrics for four commercial zeolites tested at 400 and 500 °C, with results such as DME conversion up to 95.2% and hydrogen yield up to 43.3%. The dataset was last updated on May 10, 2026.
4.4 KB of XYZ files contain molecular data for three copper(II) verdazyl complexes. The dataset includes high-field EPR-derived zero-field splitting parameters, such as D = 4.5 cm⁻¹ for the monocation and D = 1.5 cm⁻¹ for the dication. Connie Chi authored this dataset, which was last updated on April 9, 2026.
Connie Chi published data on figshare in April 2026 detailing the synthesis and properties of copper(II) verdazyl complexes. The dataset includes experimental and computational results for three redox states, with specific zero-field splitting parameters measured via high-frequency EPR. The file size is 4.3 KB, indicating a limited scope focused on molecular property data.