Loading...
Loading...
Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,324 datasets
A comparative analysis of volatile organic compounds in flowers, unripe, and ripe fruits of different mango cultivars. The dataset, authored by David Alavez, was published on figshare in April 2026. It contains results from SPME-GC-MS analysis, revealing ecological and chemical diversity.
An interpretable QSAR and machine learning model for predicting soil organic carbon–water partition coefficients (log KOC), a key determinant of contaminant mobility. The model was developed on 824 structurally diverse compounds and used to screen 7,612 chemicals from the U.S. EPA's CPDat inventory. The dataset, authored by Lu Li and last updated in March 2026, includes an open-access web tool for predictions.
Daria Wojtala's 2026 research presents in vitro antibacterial activity data for novel heterobimetallic Ru(II)-Mn(II) complexes and literature monometallic Cu(I) and Ru(II) complexes. The dataset includes characterization results from elemental analysis, FT-IR, EPR, UV-Vis, and ESI-MS spectroscopy. It evaluates how structural modifications of metal-fluoroquinolone complexes affect their antibacterial properties against Gram-negative bacteria.
A QSAR dataset for regression modeling of acute chemical toxicity towards the fathead minnow (Pimephales promelas). The data was originally published in 2015 by Cassotti et al. and was curated for the TabArena Tabular ML IID Study. The dataset is licensed under CC BY 4.0.
Mingjun Zhu compiled a list of 1,500 small-molecule compounds targeting the Val76 residue of the CoV-E protein. The dataset is available in XLSX format and was last updated on April 19, 2026. It is shared under a CC-BY-4.0 license.
66.8 MB of data details an approach to the regiodivergent acylation of the phenanthrene skeleton. The dataset, uploaded by Xunlan Yao in April 2026, contains results for C3- and C10-acylation products obtained in good to high yields. It includes supporting Density Functional Theory (DFT) calculations that explain the observed regioselectivity.
Performance metrics for machine learning models developed for quantitative structure–activity/property relationship (QSAR/QSPR) analysis of Gastroesophageal Reflux Disease (GERD) drug compounds. The dataset, authored by Mythili V and last updated on 2026-04-19, includes metrics such as R², RMSE, MAE, and Q² for models like SVR and Linear Regression. Each row corresponds to a model, detailing its target property, feature set, and cross-validation strategy.
A 2026 book chapter from the Australian Ocean Data Network examines the dynamics of benthic life and its influence on biogeochemical reactions and fluxes in ocean margin systems. The content focuses on regulatory aspects, fluid impacts, and long-term development of these transitional zones between oceans and continents. Specific data metrics like row counts or file sizes are not provided.
Australian Ocean Data Network hosts a resource examining macrobenthic activity and its influence on biogeochemical reactions and fluxes in ocean margins. It explores regulatory aspects, fluid impacts, and benthic life dynamics at and below the seafloor. The record was last updated in April 2026.
Experimental data details the catalytic conversion of levulinic acid to N-heterocycles using a platinum-functionalized graphitic carbon nitride catalyst. The study systematically varied reaction parameters including temperature, pressure, and concentration across three levels to identify optimal conditions. Author Daily Rodríguez-Padrón published the work in 2026, demonstrating high selectivity for 1-ethyl-5-methylpyrrolidin-2-one and catalyst stability over a 3-hour reaction.
A machine-learning framework quantitatively links the water-absorbing properties of individual organic compounds to ambient aerosol hygroscopicity. The 156.5 MB dataset, created by Shravan Deshmukh and last updated in April 2026, organizes species into functional family groups to establish a physically interpretable basis for atmospheric aerosol representation.
A 13.7 KB text file published by Tina Truong on figshare in March 2026. The dataset relates to a study of the ubiquitin ligase CBL in Mycobacterium tuberculosis-infected macrophages, identifying over 46,000 ubiquitylated peptides and roughly 400 with CBL-dependent ubiquitylation.
64.6 MB of experimental and computational data supports a study on a catalyst for benzene C–H borylation. The dataset includes powder X-ray diffraction, solution-phase NMR, solid-state NMR, and infrared spectroscopy results, alongside DFT calculations and molecular dynamics simulations. It was authored by Aaron Sadow and uploaded to figshare in April 2026.
TTX properties relevant for mass spectrometry analysis. The dataset is a 5.5 KB Excel file authored by Mabel Gonzalez and shared on figshare under a CC-BY-4.0 license. It was last updated on April 16, 2026.
Saibal Chakraborty created a summary of computationally predicted physico-chemical properties for menthol and cooling agents. The dataset is based on 180 unique 2-D chemical structures and was last updated on April 16, 2026. It is available as a 5.5 KB Excel file.
Experimental and computational chemistry data investigates the reactivity of tellurenyl species with ortho-quinones and their catalytic role in silane transfer. The dataset includes DFT-computed thermochemistry data and details on reaction products like silylated catechols and bis(catecholato)silanes. Authored by Martin Hejda and shared in 2026.
Geoscience Australia data from a 2020 study identifies mixed hydrocarbon sources in Browse Basin accumulations using semi-volatile aromatic compounds and diamondoids. Comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry (GC × GC-TOFMS) was used to analyze whole oil and condensate samples. The analysis demonstrates complex fill histories, including high-maturity fluids in biodegraded accumulations on the Yampi Shelf.
Encompassing results from testing a threshold-based natural atomic orbital (NAO) scheme for compressing the atomic orbital (AO) basis in density functional theory calculations. The data demonstrates compression factors between 2 and 4.5 for the QZ pc-3 basis, with relative energy errors typically below 0.1 kcal/mol. It was created by Anthony O. Lara and published on figshare.
Encompassing results from testing a threshold-based natural atomic orbital (NAO) compression scheme for density functional theory (DFT) calculations. The pilot tests used the Hartree–Fock functional and a converged density matrix as input, evaluating compression factors and energy errors for the QZ pc-3 basis. A threshold of 10⁻⁵ yielded compression factors between 2.5 and 4.5, with relative energy errors typically below 0.1 kcal/mol.
Aggregating results from testing a threshold-based natural atomic orbital (NAO) scheme for compressing the atomic orbital (AO) basis in density functional theory (DFT) calculations. The data demonstrates compression factors between 2 and 4.5 for the QZ pc-3 basis, with relative energy errors typically below 0.1 kcal/mol. It was created by Anthony O. Lara and shared on figshare in 2026.