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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,315 datasets
P.R. Alonso conducted density functional theory (DFT) calculations to analyze the properties of low-index surfaces of hexagonal zirconium and tetragonal zirconium dioxide. The work predicts the Zr (1120) and O-terminated ZrO2(001) surfaces with Zr subsurface as having the lowest surface energy. This dataset likely contains the calculated results, such as surface energies and charge densities, from these simulations.
Three flavonoids—myricitrin, quercitrin, and afzelin—were identified for the first time in Bauhinia pulchella leaf extracts. The dataset likely contains quantitative results from antioxidant assays (DPPH, ABTS, nitric oxide, TBARS) and cytotoxicity tests on ethanol and aqueous extracts. Adonias Almeida Carvalho authored this research, which is available via Open Access on Papers with Code.
PNMRNP contains structure, properties, and classification data for 211,280 natural products. The dataset was created by Jean‐Marc Nuzillard at the Centre National de la Recherche Scientifique, starting from the ISDB and UNPD databases. It includes predicted carbon-13 NMR chemical shifts and a hierarchical chemical classification.
Field trapping experiments and gas chromatography analyses from a 2026 study on semi-synthetic bisexual lures (SBL) for moths. The dataset compares fresh and four-week-old baits with synthetic lures and controls during summer and autumn flight periods. It was authored by Magdolna O. Szelényi and shared under a CC-BY-4.0 license.
A dataset from the Australian Ocean Data Network, last updated in 2026, examines processes in ocean margins. It focuses on the dynamics of benthic life and its impact on biogeochemical reactions and fluxes. The data likely contains measurements related to benthic activity influencing environmental systems.
A dataset used to develop quantitative structure-activity relationship (QSAR) models for classifying thyroid peroxidase (TPO) inhibitors. The research compares traditional molecular descriptors with SMILES embeddings generated via a pretrained Bidirectional Encoder Representations from Transformers (BERT) architecture. The dataset, 69.9 KB in size, was created by Geven Piir and last updated on June 2, 2026.
Alejandra Espinosa Andrade's qualitative study examines practices and beliefs around the Amazonian plant guayusa (Ilex guayusa Loes) among Kichwa families in Napo province, Ecuador. The dataset, last updated on 2026-06-02, is stored in an XLS file of 5.5 KB and is licensed under CC-BY-4.0. It covers topics such as planting, harvesting, brewing, and perceived benefits of guayusa, documenting changes in its cultural use over the last decade.
Metabolomic profiling revealed distinct and reproducible separation between infected and control larvae, with principal component analysis explaining 94.66% of total variance. A core set of 119 metabolites was consistently altered across all infection replicates, indicating a robust and conserved metabolic response to fungal challenge. The dataset, authored by Himanshu Kumar and last updated in May 2026, is available under a CC-BY-4.0 license.
An 8-year experiment evaluated teak stump sprouting capacity under a compound coppice process. The study used a randomized block design with two spacing treatments and five repetitions, assessing sprouting after systematic thinning. The data was authored by Kamila Lemos Costa Barros and is available via Open Access.
A 14.7 MB dataset by Mingyu Zheng, last updated on 2026-06-02, containing results from mass spectrometry experiments and density functional theory calculations. The data investigates the hydroxyl transfer versus cyclization reaction pathways for protonated phenylalanine derivatives in the gas phase, leading to the elimination of CH2CO. The work includes accurate mass measurements, isotope experiments, and multi-stage mass spectrometry to clarify dissociation mechanisms.
A collection of 102 activity classes assembled from ChEMBL version 20, classified by difficulty for compound recall. The dataset also includes 10,000 randomly selected ZINC compounds. Swarit Jasial from the University of Bonn compiled this data, which provides MACCS and ECFP4 fingerprints for each compound.
A. Tintó-Moliner presents a quantitative weight of evidence method for combining predictions from two or more binary classification QSAR models. The approach uses Bayesian statistics and assumes model independence to combine positive and negative predictions via likelihood ratios. The method was experimentally applied to predict Ames mutagenicity, achieving accuracy similar to the experimental Ames test.
MALDI imaging mass spectrometry data from a healthy C57BL/6 mouse kidney tissue section. The dataset was generated using an Autoflex III Smartbeam instrument in negative ion linear mode, with a spatial resolution of 150 micrometers. It was prepared by Adrien Nyakas using a specific tissue washing and matrix application protocol.
A series of N-(1,2,3,4-tetrahydro-3-isoquinolinylmethyl)benzamides, potent μ-opioid receptor agonists, has been discovered. The most promising compound, BPR1M492, demonstrated potent in vivo antinociception at 0.027 mg/kg, offering rapid pain relief within 5 minutes of subcutaneous injection. The dataset was authored by Po-Wei Chang and last updated on June 1, 2026.
Po-Wei Chang published structural data for a series of N-(1,2,3,4-tetrahydro-3-isoquinolinylmethyl)benzamide compounds on figshare in 2026. The dataset includes information on BPR1M492 (compound 56), a potent μ-opioid receptor agonist. The compound demonstrated potent in vivo antinociception at 0.027 mg/kg and rapid pain relief within 5 minutes of subcutaneous injection.
Large-scale Weibo check-in records from 505,005 urban places across 262 Chinese cities, used to investigate spatial cocoons and confirmation bias in physical space. The dataset was authored by Haoran Ma and last updated on May 13, 2026. It suggests a universal behavioral mechanism leading to the contraction of effective activity spaces.
341.5 KB of data from a study investigating flaxseed gum hydrogels encapsulating red vine leaf phenolics (Royal, Black Kismis, Spil Karası) in gluten-free muffins. The dataset, authored by Serap Aldemir and last updated in May 2026, likely contains measurements of batter viscoelasticity, muffin texture, antioxidant capacity, and dicarbonyl compound levels. Results show phenolic-enriched muffins had higher antioxidant capacity and oxidative stability but increased hardness and reduced flavor scores.
An experimental study evaluates kinetic models for methanol synthesis from CO2 and H2 under conditions of water and methanol depletion. The dataset, authored by F. Bihl and last updated in June 2026, assesses models by Graaf, Park, Seidel, and Slotboom across temperatures of 210–270 °C and pressures of 23–46 bar. It comprises a 719.6 KB document analyzing model performance for sorption-enhanced reactor applications.
Hydrocarbon fluid data from the Browse Basin, Australia, analyzed using comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry (GC × GC-TOFMS). The study, published in Marine and Petroleum Geology in 2020, identifies multiple petroleum sources in basin accumulations using semi-volatile aromatics and diamondoids. Data likely includes compound concentrations, maturity ratios, and stable carbon isotopic compositions for samples from fields like Cornea, Gwydion-1, Mimia-1, and Kronos-1.
5.3 MB of data from a solvent-free mechanochemical synthesis study. The dataset, authored by Vipin Kumar and last updated on June 4, 2026, describes a cascade reaction for producing 2,3-dihydrothiazoles and thiazolidines from β-ketothioamides and α-bromoketones/1,3-dichloroprop-2-one. The process achieved higher yields within 15 minutes at room temperature compared to traditional solution-based methods.