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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,032 datasets
Seven years of continuous, five-minute averaged measurements of particle-bound polycyclic aromatic compounds (PAC) were collected at the Fresno EPA Supersite from September 30, 1999 to December 31, 2006. This data was gathered by a Photoelectric Aerosol Sensor (PAS) monitor as part of the NARSTO and EPA PM Supersites Program to characterize particulate matter. The monitoring site was located at 3425 First Street, approximately 1 km north of downtown Fresno, in an area with moderate traffic and mixed residential and commercial surroundings.
A dataset from Geoscience Australia, last updated on 2026-03-25, examining the dynamics of ocean margins. It focuses on processes influenced by mechanisms such as mountain building, climate, tectonics, and sea-level fluctuations. The data likely contains information on benthic life and its effects on biogeochemical reactions and fluxes at the seafloor.
Predicted and observed property values for Gastroesophageal Reflux Disease drug compounds enable performance evaluation of QSAR/QSPR models. The dataset includes molecule identifiers, target properties, and residuals for predictions from various algorithms and descriptor sets. Author Mythili V published the dataset on figshare in April 2026.
Physicochemical properties provide essential molecular descriptors for drug compounds targeting Gastroesophageal Reflux Disease. The dataset, created by Mythiali V and last updated in April 2026, is intended for cheminformatics and QSAR modeling.
1.8 MB of molecular structure data in PDB format, detailing a series of novel disubstituted l-prolinamide derivatives designed as selective PI3Kα inhibitors. The dataset was authored by Yunxia Wang and last updated on March 18, 2026. It includes the structure of compound 26, which exhibited high selectivity over other PI3K isoforms.
A 2026 study by Yunxia Wang presents molecular structures of novel disubstituted l-prolinamide derivatives designed as selective PI3Kα inhibitors. The dataset includes structures for compounds evaluated for high selectivity, with one compound showing over 1200-fold selectivity for PI3Kα over other isoforms. The data is shared on figshare under a CC-BY-NC-4.0 license.
Molecular docking data for three physiological targets in the mosquito Aedes aegypti, created by Ubiratan Bones. The dataset specifically focuses on compounds derived from plants in the Myrtaceae family. It was last updated on May 12, 2026.
Nemotron-Personas-France contains synthetically generated personas grounded in real-world demographic and geographic distributions. NVIDIA created this open-access dataset, which was last updated in March 2026. The dataset is designed for compound AI approaches to persona creation.
MSConsensus is a large dataset containing mass spectrometry data of bottom-up proteomics for training foundational models. It was contributed by Yu Gao to the Harvard Dataverse and was last updated on May 7, 2026.
Breath samples from 346 participants across five diagnostic groups (caries, gingivitis, periodontitis, peri-implantitis, healthy controls) were analyzed for volatile organic compound (VOC) profiles. The dataset contains VOC measurements, electronic nose sensor array responses, and diagnostic labels used to evaluate noninvasive disease detection.
Concentrations of naturally-occurring radionuclides in seawater and sediment trap particulate matter from the Southern Ocean. Samples were collected along 170 degrees West between 54 and 66 degrees South and in the Ross Sea as part of the US Joint Global Ocean Flux Study Antarctic Environment and Southern Ocean Process Study. Measurements were made using isotope dilution inductively-coupled mass spectrometry and accelerator mass spectrometry.
Riverside County, California is covered by a digital geologic map database of the Perris 7.5' quadrangle. The data package includes ARC/INFO coverages and map units identified by formation name, age, and lithology, with grain size indicated by subscripted letters. The summary was provided by the USGS.
Riverside County, California, is covered by this digital geologic map database for the Elsinore 7.5-minute quadrangle. The dataset includes ARC/INFO coverages, a Postscript plotting file with a Correlation of Map Units diagram, and PDF versions of the map and documentation. The map units are identified by formation name, age, and lithology, with grain size indicated by subscripted letters.
A digital geologic map database of the Bachelor Mountain 7.5' quadrangle in Riverside County, California, includes ARC/INFO coverages, a Postscript plot file, and PDF documentation. The map identifies units by formation name, age, and lithology, with grain size indicated by subscripted letters. The data was compiled by the USGS but has not been edited to comply with full I-map series standards.
Over 11,000 chemical compounds were screened for their ability to induce the human Pregnane-X Receptor (PXR). The dataset was created by the OpenADMET project for a blind prediction challenge, with a challenge period starting in April 2024. It is the largest publicly available collection of PXR activity data.
117 measurements of dimethyl sulphide and dimethylsulphoniopropionate, alongside hundreds of methane, nitrous oxide, and halocarbon readings, were collected during the DI234 research cruise. The data was gathered by scientists Sue Turner, Peter Liss, Rob Upstill-Goddard, Jon Baker, and Wendy Broadgate for the ACSOE project. The cruise took place in the North-East Atlantic from June 6 to July 9, 1998.
908 chemical compounds with quantitative structure-activity relationship (QSAR) data for predicting acute aquatic toxicity. The dataset contains 6 molecular descriptors and a quantitative experimental response (LC50) for the fathead minnow (Pimephales promelas). It was developed by the Milano Chemometrics and QSAR Research Group and obtained from the UCI repository.
Geoscience Australia research applies comprehensive two-dimensional gas chromatography (GC × GC-TOFMS) to whole oil samples from Australia's Browse Basin. The study utilizes semi-volatile aromatic compounds and diamondoids to identify mixed hydrocarbon sources and complex fill histories in accumulations like the Cornea field and Gwydion-1.
NMR raw data for Westeroic acid compounds A-C, contributed by researcher Huang, Shujung. The dataset was last updated on May 18, 2026, and is hosted on the Harvard Dataverse platform. Its specific structure and volume are not detailed in the available metadata.
Premier's Catalyst Awards data details research projects funded by the Government of Ontario from 2003 to the present. The dataset is available in multiple formats including TXT, HTML, XLSX, and CSV, and was last updated in March 2026.