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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,029 datasets
Jiwoon Hwang's 2026 figshare publication details a methodological workflow for lipidomics on individual chitinous mesozooplankton. The protocol achieves a 2.5-fold increase in lipid recovery and a 4.4-fold gain in signal intensity using an optimized Bligh and Dyer extraction with in-line glass bead homogenization. It compares LOBSTAHS and MS-DIAL annotation pipelines and integrates a wax ester-specific fragmentation library.
A methodological paper presents an optimized lipid extraction and annotation workflow for marine zooplankton. The protocol yields a 2.5-fold increase in lipid recovery and a 4.4-fold gain in signal intensity from single Calanus copepods. It was developed by Jiwoon Hwang and published in March 2026.
A methodological dataset from 2026 detailing an optimized lipid extraction and annotation pipeline for individual chitinous mesozooplankton. The data, authored by Jiwoon Hwang and shared under a CC-BY-4.0 license, supports high-resolution lipidomics to study trophic interactions and carbon cycling in marine ecosystems. The workflow achieved a 2.5-fold increase in lipid recovery and a 4.4-fold gain in signal intensity for single Calanus copepods.
PDB files contain molecular structures for benzofuran oxoacetic acid compounds synthesized as EPAC1 activators. The dataset, created by David Morgan, includes compounds like DM244, DM357, and DM408 evaluated for binding bias and cellular activity in fibrosis-relevant assays. The total file size is 451.1 KB.
Nemotron-Personas-Korea is a synthetic persona dataset grounded in real-world demographic, geographic, and personality trait distributions of South Korea. It is the first large-scale Korean-language persona dataset, synthesized using attributes such as name, gender, age, marital status, education level, occupation, and residence region based on official statistics from sources including the Korean Statistical Information Service (KOSIS), the Supreme Court, the National Health Insurance Service, the Rural Economic Research Institute, and NAVER Cloud. The dataset is open-source under a CC BY 4.0 license and was created by NVIDIA.
Feifei Chen published this dataset on figshare on 2026-04-27. The data appears to be raw computational chemistry outputs related to the discovery of small molecule inhibitors for pediatric metabolic disorders. The 209.8 MB collection includes files in formats such as FCHK, GJF, TIF, ZIP, MAEGZ, LOG, IN, and GZ.
Liam E. Claton synthesized and characterized a 1275-member library of 24-atom triazine macrocycles for drug discovery research in 2026. The library was created from 50 monomers using a quantitative dimerization process with >99.9% fidelity, validated by liquid chromatography–mass spectrometry. Reactions produced macrocycles, with some monomers exhibiting partial hydrolysis or deprotection.
Geoscience Australia Data published a study on March 25, 2026, combining two-dimensional gas chromatography and compound-specific isotope analysis. The research analyzes diamondoids, n-alkanes, and aromatic hydrocarbons to identify multiple hydrocarbon sources in Australia's offshore Browse Basin. It focuses on distinguishing contributions from non-biodegraded and biodegraded oil fields.
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.
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.
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.
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.
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.
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.