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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,324 datasets
GC-MS characterisation results for products from reductive rejuvenation tests on degraded amine sorbents used in carbon capture. The dataset includes results for one industrial MEA solvent, one solid-supported polyethyleneimine sample, and six model MEA degradation compounds, using catalytic hydrogenation, hydrous pyrolysis, and hydropyrolysis with platinum, nickel, and molybdenum catalysts. Preliminary CO2 absorption test results for a degraded MEA solvent before and after rejuvenation are also included, produced by the British Geological Survey under UKCCSRC Call 2 funding.
Experimental data from a study on the aerobic carboheterocyclization of functionalized alkenes using secondary nitroalkanes. The dataset, authored by Soumyadeep Roy Chowdhury and last updated in April 2026, is a 43.4 MB ZIP file containing results from a method enabling the synthesis of nitrogen- and oxygen-containing heterocycles via radical redox interplay.
A large-scale, quality-controlled resource of chemical reactions for single-step retrosynthesis. It pairs target product structures with many plausible reactant sets, reflecting that synthesis planning is inherently multi-solution. The dataset was created by insilicomedicine and was last updated on Hugging Face in May 2026.
GC × GC-TOFMS analysis of whole oil and condensate samples identifies mixed hydrocarbon sources in the Browse Basin. Data includes concentrations of methyladamantanes and methyldiamantanes, aromatic maturity ratios, and stable carbon isotopic compositions for diamondoids and alkylbenzenes. This research dataset was published in Marine and Petroleum Geology in 2020 by authors from Australian research institutions.
GC × GC-TOFMS analysis of whole oil and condensate samples identifies mixed hydrocarbon sources in the Browse Basin. Data includes concentrations of methyladamantanes and methyldiamantanes, aromatic maturity ratios, and stable carbon isotopic compositions for diamondoids and alkylbenzenes. This research dataset was published in Marine and Petroleum Geology in 2020 by authors from Australian research institutions.
THEMol is an open-source collection of quantum mechanical properties for organic molecules. It provides large-scale density functional theory (DFT) data, including optimized geometries, structural relaxation trajectories, torsion scans, and Hessian matrices. The dataset was created by ByteDance-Seed and was last updated on 2026-05-15.
Supplementary dataset 1 contains reports from P1 laboratories for the COVIDCAP protocol development. The dataset is 43.0 MB in size and consists of PDF files. Ellen Liggett authored the dataset, which was last updated on 2026-05-08.
Elnaz Ranjbakhsh from Ferdowsi University of Mashhad presents a joint experimental and theoretical study on phosphorus-doped graphitic carbon nitride for photocatalytic CO2 reduction. The dataset likely contains results from DFT calculations and experimental measurements, including photocatalytic yields, adsorption energies, and Gibbs activation energies. The study identifies formic acid, formaldehyde, methanol, and methane as the most probable reduction products.
Three undescribed polyamine-conjugated hydroxycinnamic acid amides were isolated from Helianthus annuus L. tubular flowers for the first time. Their structures were elucidated using 1D/2D NMR and HR-ESIMS, and antioxidant activity was measured via DPHH radical scavenging assay. The dataset, authored by Kariyemu Aihaiti and last updated in April 2026, includes IC50 values ranging from 4.34 to 9.35 mM for the compounds.
UPro<sup>1A8</sup> is a dataset containing structural and screening data for a novel fluorescent probe targeting the human metabolic enzyme UGT1A8. The dataset includes results from screening a compound library, identifying four natural products as potent inhibitors. Xin-Fang Zhai published this dataset on figshare in April 2026.
UPro<sup>1A8</sup> is a specific fluorescent probe for the human metabolic enzyme UGT1A8, developed by Xin-Fang Zhai and published in 2026. The dataset includes results from screening a compound library, identifying four natural products as potent inhibitors. The data supports functional imaging and inhibitor evaluation in living cells, tissue slices, and zebrafish models.
Yirong Zhang published a dataset on figshare in April 2026 detailing the synthesis and bioactivity of carborane-containing flavone and flavonol analogues. The 12.5 MB dataset includes results from assays measuring estrogen receptor (ER) agonist activities and cyclooxygenase (COX) inhibitory activities. For example, one compound showed an EC50 of 0.87 ± 0.07 μM for ERα with a 12.8-fold selectivity toward ERβ.
Ocean margins are dynamic transitional zones between continents and oceans where numerous processes shape the environment. This dataset, provided by Geoscience Australia, likely contains information on benthic life and fluid impacts on biogeochemical reactions. The record was last updated on 2026-04-20.
High temporal resolution in situ microscopy tracks the etching kinetics of bismuth selenide nanosheets in vacuum and liquid environments. The dataset, shared by Linfeng Sheng on figshare, includes observations at 0.25 seconds per frame and details the role of electron-beam irradiation and structural defects. It was last updated in March 2026.
Environment and Climate Change Canada collected ambient air samples from three monitoring sites in Alberta's oil sands region between December 2010 and July 2012. The dataset includes scavenging ratio statistics for 43 polycyclic aromatic compound species in snow and rain, modeled dry deposition velocities over different land cover types during 2011, and seasonal/annual dry and wet deposition estimates for three PAC groups. These measurements quantify the atmospheric removal of pollutants to assess environmental impacts.
Modular crown–porphyrin architectures incorporating redox-inactive cations enable systematic modulation of local electric fields. The dataset, authored by Hwi Yul Jo and last updated in April 2026, likely contains spectroscopic and electrochemical analyses of iron complexes. It provides a framework for designing cation-responsive molecular architectures for catalytic outcomes.
Southwest China's traditional edible fruit Rosa roxburghii Tratt is studied for its health properties. Ying Ye published this dataset on figshare in April 2026, investigating the fruit's ethanol extract for managing hyperuricemia. The data likely contains results from in vitro assays, LC-MS analysis, molecular docking, and in vivo rat model validation.
Synthesis data details the stereocontrolled creation of bicyclic thiolactone compounds from methyl α-mannopyranoside and methyl α-galactopyranoside precursors. The dataset, authored by Karol Postrożny and uploaded in April 2026, includes results from a multi-step synthetic route and subsequent biological activity testing. It demonstrates how stereochemical control dictates selective antiphage activity against bacteriophage T4.
Rank-by-rank consensus scoring results for molecular docking analysis. Individual rankings from seven docking algorithms were combined using radar plot area calculations, where smaller areas indicate better overall performance. The dataset, created by Neha Sharma and last updated on April 22, 2026, contains a final ranking representing consensus performance across all methods, with rank 1 being the best.
Data supporting research on irreversible changes in compound extreme events under a CO2 removal scenario. The dataset is 9.5 MB in size and was authored by You-Ri Shin, with a last update on 2026-04-23. It is available in NC and CSV formats under a CC-BY-4.0 license.