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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,028 datasets
A medicinal chemistry dataset from figshare, authored by Xiaoyu Shi and last updated in May 2026. It details the synthesis and evaluation of 40 novel sulfonamide derivatives as potential dual-acting drugs for gout. The lead compound demonstrated potent URAT1 inhibition and anti-inflammatory activity in preclinical mouse and rat models.
11,952 chemical detections from 81 peer-reviewed publications were manually extracted and harmonized into a machine-readable database. The dataset maps 6,978 unique chemicals to unambiguous identifiers, along with metadata on chromatographic methods and product types. Author Anna Boatman compiled this resource to make non-targeted analysis results from consumer product studies more accessible.
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 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.
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.
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.
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.
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.
Experimental data for a solvent-free mechanochemical synthesis cascade producing 2,3-dihydrothiazoles and thiazolidines. The dataset likely contains reaction yields and conditions for reactions performed at room temperature within 15 minutes. The data was uploaded by Vipin Kumar on figshare in June 2026.
A 610.3 KB dataset on figshare details a solvent-free mechanochemical synthesis method. Vipin Kumar authored this dataset, which was last updated on June 4, 2026. The data likely contains reaction outcomes for synthesizing 2,3-dihydrothiazoles and thiazolidines from β-ketothioamides and α-bromoketones/1,3-dichloroprop-2-one.
Crystallographic Information Files (CIF) for four perhalogenated lithium closo-dodecaborate salts. The dataset includes structures determined by X-ray diffraction over a wide temperature range for Li2B12X12 (X = F, Cl, Br, I). Author Agnieszka Prus published the data on figshare in June 2026.
Perhalogenated lithium closo-dodecaborate salts exhibit high Li+ ionic conductivity, reaching 0.12 S cm–1 for Li2B12Cl12 at ≈870 K. The dataset contains crystal structure information (CIF files) for Li2B12X12 (X = F, Cl, Br, I) determined by X-ray diffraction over a wide temperature range. It was authored by Agnieszka Prus and last updated on 2026-06-04.
A 2026 study by Agnieszka Prus systematically examines the crystal structures and ion transport properties of perhalogenated lithium closo-dodecaborate salts Li2B12X12 (X = F, Cl, Br, I). The dataset includes structural data determined by X-ray diffraction over a wide temperature range, complemented by thermal analysis, FTIR, Raman spectroscopy, and DFT calculations. It reports ionic conductivity values up to 0.12 S cm–1 for Li2B12Cl12 at approximately 870 K.
Agnieszka Prus published crystal structure and ionic conductivity data for perhalogenated lithium closo-dodecaborate salts on June 4, 2026. The dataset includes results for Li2B12X12 compounds (X = F, Cl, Br, I) characterized by X-ray diffraction, thermal analysis, and spectroscopy over a wide temperature range. It contains measured ionic conductivity values, such as 0.12 S cm–1 for Li2B12Cl12 at ≈870 K.