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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,313 datasets
Experimental data from a study evaluating the photocatalytic degradation of ferricyanide, a stable cyanometallic complex in gold mining wastewater. The dataset likely contains results from tests analyzing chemical parameters like free cyanide, ammonia, nitrate, and total iron under varying conditions of TiO2 dosage, H2O2 addition, and UV radiation power. The research was authored by Diana Fernanda Caicedo and shared via the Papers with Code platform.
A study prepared three types of dry pasta using 100% sorghum flour, a 50/50 blend, and 100% corn flour. Chemical characteristics like protein, lipid, ash, fiber, and phenolic compound contents were measured, along with cooking loss and water absorption. The sensory acceptability of the products was evaluated by a panel of celiac and non-celiac individuals.
National Institute on Drug Abuse research focuses on developing medications for cocaine addiction, withdrawal, and overdose. Methodological approaches include testing compounds that alter endogenous neurotransmitters and suppress conditioned cues. The dataset likely contains records of chemical entities and their efficacy and safety profiles from this development process.
The NORMAN Suspect List Exchange hosts this collection of transformation products and reactions from scientific literature. It serves as a curated entry point for contributing to the NORMAN SLE, SusDat, and PubChem Transformations section. The dataset includes specific additions such as PFAS transformation products, antibiotic TPs, and structures from contributors like Parviel Chirsir and Emma Schymanski.
56.7% of particles analyzed were black carbon-related carbonaceous particles with substantial sulfate amounts. This dataset likely contains observations from three winter fog events in Hong Kong, analyzed using single-particle aerosol mass spectrometry (SPAMS) and a Monitor for AeRosols and GAses in ambient air (MARGA). The study was authored by Yang Zhou and is available via Open Access.
120 days of storage at -18 °C for pasteurized and unpasteurized Physalis peruviana L. pulp. The dataset evaluates physicochemical, chemical, and antioxidant stability, measuring attributes like pH, vitamin C, and total phenolic compounds. It was created by Taiana Ferreira Machado and is available via paperswithcode under an Open Access license.
Two leachates from the São Leopoldo landfill in Rio Grande do Sul were treated on a pilot scale, processing 460 liters per test over 96 hours. The study by Luciana Paulo Gomes evaluated the removal of recalcitrant compounds using ozone and ozone combined with hydrogen peroxide. High removals of apparent color, chemical oxygen demand, and total organic carbon were observed, reaching 99%, 88%, and 66% respectively.
Marcus Vinícius de Liz evaluated the photocatalytic degradation of estrone, 17β-estradiol, and 17α-ethinylestradiol using suspended and immobilized TiO2 in aqueous solutions and wastewater effluent. The work identified some derivatized degradation products for the first time using GC-MS/MS and suggested a degradation route for EE2. Degradation rates exceeded 90% for all studied estrogens in 30 minutes using suspended TiO2 under UVA light.
Nuclear magnetic resonance (NMR) data on the three-dimensional structure of self-complementary DNA octamers complexed with the anticancer drug actinomycin D. The dataset, from a study by Chenyang Lian at the University of Illinois Urbana-Champaign, contains minimized average structures derived from NOE-restrained refinement. The analysis reveals how drug binding affinity and structural perturbations, such as kinks and methyl group interactions, are influenced by flanking DNA sequences.
Crystal structure data from Nagoya University research on mouse Cryptochrome 1 (CRY1) in complex with the selective stabilizer compound TH301. The dataset likely contains atomic coordinates and structural information derived from X-ray crystallography experiments. The research aimed to understand isoform-specific functions of circadian clock proteins.
BindingDB entry 50032703, sourced from a paper by the University of Namur, describes synthesized β-carboline derivatives evaluated as inhibitors of human monoamine oxidase A and B. The dataset likely contains measured Ki values for each compound, including the most active MAO-A inhibitor with a Ki of 3.6 nM and the best MAO-B inhibitor with a Ki of 221.6 nM. Molecular docking studies suggest how specific lipophilic groups occupy hydrophobic pockets in the enzymes.
A three-dimensional structure determined by two-dimensional NMR and simulated folding for the calcium-bound form of the NH2-terminal epidermal growth factor (EGF)-like domain in coagulation factor X. The research was conducted by M Selander-Sunnerhagen of Lund University. The dataset likely contains structural coordinates and ligand information for the calcium ion binding site.
DFT calculations for pure Magnesium were performed using the VASP software package. The dataset was designed by Binglun Yin, Markus Stricker, and William A. Curtin specifically for fitting a neural network potential using Behler-Parrinello symmetry functions. The calculations were carried out by Binglun Yin at École Polytechnique Fédérale de Lausanne.
Lei Zhang from École Polytechnique Fédérale de Lausanne provides raw and processed data for figures in the paper 'Oxidase-type C-H/C-H coupling using an isoquinoline-derived organic photocatalyst'. The data includes NMR and HR-MS spectra for characterizing organic products synthesized via the described photocatalytic reaction. The dataset is hosted on paperswithcode under an Open Access (green) license.
Recent studies report promising results for extracorporeal magnetic separation-based blood purification. The article discusses the rapid and selective removal of high molecular weight compounds, bacteria, and cells from whole blood, authored by Inge K. Herrmann of the University of Zurich. It highlights novel treatment strategies for intoxications and bloodstream infections while noting unresolved safety risks.
Co-crystal structures of the USP5 zinc finger ubiquitin binding domain (Zf-UBD) with compounds identified by 19F NMR and SPR assays. The data was generated by Mandeep Mann at the University of Toronto to determine crystallization conditions and visualize ligand electron density in the protein's binding pocket. The dataset's row count and specific file formats are unknown.
A 2026 dataset by Vendula Meinhardová on figshare compares the efficacy of six lamps and a micro-photoreactor system for photocatalytic hydrogen production. The data likely contains measurements from experiments using a NiO-TiO2 photocatalyst and TiO2 immobilized on glass. The micro-photoreactor system produced 333.7 ± 21.1 µmol H2 over 168 hours.
Catalyst evaluation data supports the publication 'ZnO-Promoted Inverse ZrO2–Cu Catalysts for CO2-Based Methanol Synthesis under Mild Conditions'. The dataset likely contains performance, stability, and material characterization results from XRD, H2-TPR, CO2-TPD, N2O titration, CO2 chemisorption, and CO-DRIFTS experiments. Author Tangsheng Zou from ETH Zurich published this data on paperswithcode under an Open Access license.
211,280 natural product compounds with predicted carbon-13 NMR chemical shifts, structures, and classifications. The dataset was created by Jean‐Marc Nuzillard of the Centre National de la Recherche Scientifique, starting from the UNPD database and processed using RDKit and nmrshiftdb2. A three-level classification system based on substructure presence is included.
Sixteen French red wines from Pinot Noir and Cabernet Franc grape varieties are characterized by three analytical methods. Data includes sensory descriptive analysis from a trained panel of 16 judges, quantification of 45 volatile organic compounds by GC-MS, and odorant composition from GC-MS-O identifying 81 odor-active compounds. The dataset was created by Angélique Villière of the Centre National de la Recherche Scientifique.