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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,318 datasets
A 2026 study by Alfi Raudatil Jannah presents proteomic data from postmortem human brain tissue. The dataset includes mass spectrometry results from 16 total subjects, with 4 each from Alzheimer's disease, corticobasal degeneration, progressive supranuclear palsy, and control groups. It was published on figshare under a CC-BY-4.0 license.
Twenty-nine compounds from Eugenia florida leaves were fully identified, including triterpenic and phenolic acids. The study measured antioxidant activity, with the most active fractions reaching half the potency of a TBHQ control, and cytotoxicity against two cancer cell lines. This dataset originates from a research paper by Priscila Freitas Santos, analyzing fractions from ethanol extraction.
A representative sample of 278 high-priority promiscuity cliffs identified from PubChem by Ye Hu of the University of Bonn. These cliffs are formed by pairs of structurally analogous compounds with a difference in promiscuity degrees of at least 20 targets. The compounds were tested in at least 300 shared primary assays and met thresholds for assay similarity and assay frequency ratio.
A deposition of data sets for human and mouse protein kinase inhibitors assembled from public repositories. It contains compounds with reliable activity measurements and corresponding inactive compounds. The data was assembled by Elena Xerxa of the University of Bonn, with the human inhibitors analyzed in a 2023 Journal of Medicinal Chemistry publication.
Catalytic selectivity data for cobalt complexes under electrochemical and photochemical conditions. The dataset likely contains results from DFT calculations and microkinetic modeling, supporting a study on ligand electronic tuning. It was authored by Federico Droghetti and last updated on 2026-05-21.
A 90-day storage study at 6 °C evaluated the effects on pasteurized umbu juice. The dataset likely contains measurements of bioactive compounds, color parameters, and microbiological counts before and after pasteurization at 86 °C for 25 seconds. The work was authored by Leilson de Oliveira Ribeiro and conforms to Brazilian food safety standards.
Aloízio de Oliveira Soares isolated and characterized chemical constituents from the trunk bark and flowers of Tabebuia caraiba. The dataset likely contains information on four novel iridoids, three known iridoids, six triterpenes, and other compounds identified using 1D/2D NMR and HPLC/DAD/HRESIMS techniques. The chemical profile from the bark showed a poor correlation with the isolated substances, suggesting the presence of additional non-isolated compounds.
A dataset from a research paper describing the performance of a non-noble metal W/WO2 solid-acid catalyst for the hydrogen evolution reaction (HER). The data likely includes electrochemical metrics such as overpotential (-35 mV at -10 mA/cm²), Tafel slope (-34 mV/dec), and durability (>50 hours). It was authored by Zhi‐Gang Chen and sourced from the paperswithcode platform.
Vanessa M. M. Vargas authored a review paper systematizing contributions of polyaniline-based composite catalysts for heterogeneous photocatalysis. The paper discusses mechanisms of photosensitization, catalyst morphology, conductivity, and operating parameters like pH and light source. It highlights future prospects involving more contaminant removal tests and understanding material structure-property relationships.
A review paper discusses the catalytic role of the imidazole ring in chemical and biological systems. The author, Valmir B. Silva, explores its properties and mechanisms in deacylation and dephosphorylation reactions. The paper is available under an Open Access license on the Papers with Code platform.
Bruna Galdorfini Chiari‐Andréo authored a review paper discussing the paradoxical effects of synthetic UV filters and the influence of phytochemicals from plants in photoprotection. The paper examines evidence from in vitro and in vivo tests to assess whether natural compounds can protect human skin from damage like erythema, sunburns, and cancer. It is published under an Open Access (green) license on the paperswithcode platform.
Hellen Gonçalves Vieira's research monitored 10 aromatic volatile organic compounds in the atmosphere of Campos dos Goytacazes and Itaperuna, Brazil. The VOCs were actively sampled and analyzed by gas chromatography with mass spectrometry detection. This is the first study of VOCs in these cities, which have different terrain and high vehicle traffic.
Density Functional Theory calculations investigate the optoelectronic properties of triphenylamine-based dyes for dye-sensitized solar cells. The study uses B3LYP and CAM-B3LYP methods to analyze ground and doping states, as well as electronic absorption spectra. This dataset, derived from a paper by Zakaria Mohyi Eddine Fahim, contains computational results for molecular structures with donor-π-acceptor arrangements.
Computational data and analysis from the paper 'Native Defects and their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12'. Input and output files for density functional theory calculations performed using VASP are included. Data extraction relies on the vasppy Python module, available under an MIT licence.
Experimental data and likely computational results from a study on the catalytic homologation of carbon monoxide using a magnesium alkyl complex. The dataset, authored by Richard Y. Kong and last updated on June 3, 2026, is shared under a CC-BY-NC-4.0 license. It is a small dataset with a file size of 210.2 KB, containing files in the XYZ format.
A computational chemistry dataset from a research paper employing time-dependent density functional theory (TD-DFT) and second-order algebraic diagrammatic construction (ADC(2)) methodologies. It contains predicted absorption spectra for a natural anthocyanin with an intramolecular copigment in vacuum and a water solvent model. The work was authored by Juanjuan He and is available via the paperswithcode platform under an Open Access license.
Israel P. Romano evaluated the biomass of twenty Amazonian fungal isolates as a source of mycelium-bound lipases. The dataset includes measurements of hydrolytic, synthetic, and enantioselective activity, with results confirmed by spectrophotometry and gas chromatography. Data was published on the paperswithcode platform.
Data from the article "Single-Atom Dopants in Plasmonic Nanocatalysts" by Daniel Sorvisto of Aalto University. The dataset includes atomic structures, photoabsorption spectra, densities of states, and hot-carrier distributions for modeled systems. Input scripts for reproducing the data are also provided.
Neal L. Benowitz reviewed the kinetics of potential biochemical markers for tobacco smoke consumption. The discussion covers the specificity and sensitivity of markers like carbon monoxide, thiocyanate, nicotine, and cotinine for different research hypotheses. Selection of a biochemical test must be linked to the specific hypothesis being tested, such as smoking status, nicotine exposure, or carcinogen consumption.
Spin relaxation data and related scripts from the PaTonB-96 protein used in Ollila et al. J. Phys. Chem. B (DOI: 10.1021/acs.jpcb.8b02250) and Oeemig et al. (submitted). The data is associated with the ProteinDynamics GitHub repository at the University of Helsinki.