Loading...
Loading...
Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,320 datasets
A fluorescent sensor platform developed by Kyra D. Tripp for detecting and differentiating three specific perfluorooctanoic acid (PFOA) precursors. The sensor array likely contains data on fluorescence responses to individual precursors, mixtures, and complex soil samples at low nanomolar concentrations. The dataset was last updated on May 6, 2026.
Leah Harnisch-Weidauer provides insights into quantifying variability in electrochemically active surface area due to random pore-size distribution in nickel foam electrodes. The dataset includes verification from four electrochemical laboratories. The file is 45.8 MB and was last updated on May 25, 2026.
Experimental and computational data from a study on the sequence-regulated terpolymerization of ethylene with anisylpropylene monomers. The dataset, 989.3 KB in size, was authored by Wenlong Huang and last updated on May 12, 2026. It combines experimental results with density functional theory (DFT) calculations to elucidate polymerization mechanisms.
38.7 KB of XYZ files contain structural data for cadmium complexes synthesized with the bis(2-pyridylthio)methane ligand. The dataset, authored by Daniel G. Shlian and last updated in May 2026, describes compounds including a six-coordinate cadmium dialkyl complex and dimeric cadmium siloxides. It contrasts monomeric and dimeric structures with zinc counterparts, supported by DFT calculations.
Ramon S. da Silva provides computational data for 12 diaryl sulfide derivatives. The dataset contains results from nine DFT functionals, including geometric parameters, dipole moments, vertical transition energies, and thermochemical properties, benchmarked against high-level DLPNO–CCSD(T)/cc-pVTZ calculations. It was last updated on 2026-05-01.
Supplementary tables and raw data from a study on the thermal evolution of coal-derived dissolved organic matter (Coal-DOM). The dataset, authored by Peng Ge and shared under CC-BY-4.0, includes results from experiments simulating geothermal conditions at 25 and 50°C on coals of different ranks. It was last updated on 2026-05-08.
603 metabolite standards were injected as 42 mixtures on LC-MS systems. Author Myhre, Torbjørn Norberg uploaded 8 sets of 42 files in mzML format, covering four chromatography and ionization methods with two injection volumes. The dataset was last updated on June 21, 2026.
Tereza Kadavá published Orbitrap-based charge detection mass spectrometry and mass photometry data on figshare in May 2026. The 178.3 MB dataset supports research on higher-order structure and proteoforms of co-occurring C4b-binding protein assemblies in human serum. It is available in CSV and MZXML formats under a CC-BY-4.0 license.
A comparative chemical analysis of two varieties of the medicinal herb Ligusticum chuanxiong from Gansu Province. The dataset includes measurements of odor, color, volatile components, and chemical constituents like ligustilide and senkyunolides, with correlations to altitude. The data was authored by Jialing Zhang and last updated on April 30, 2026.
A research document details the investigation of Qufengxuanfei Decoction's mechanism for treating chronic cough. The study identified 207 intersecting drug-disease targets and validated findings through molecular docking and animal experiments on guinea pigs. The 38.7 KB DOCX file was authored by Zhilin Liu and last updated on 2026-04-30.
Experimental synthesis data for carborane-containing esters of natural l-amino acids. The dataset, authored by Xiao-Yu Wang and last updated in April 2026, details the construction of carborane cages using alkyne-insertion reactions. It includes total yields for various products and comparative analysis of 11B NMR spectra to identify optimal reaction conditions.
A study report by Tyler Beck details the diuretic activity of a novel peptide-derived kappa opioid agonist. The data likely contains clinical chemistry and arginine vasopressin release measurements from Sprague-Dawley rats administered various doses of the experimental compound JT09 versus controls. The dataset is shared via the paperswithcode platform under an Open Access license.
Data and analysis scripts for a manuscript describing the AutoTST algorithm. The included CSV files and Jupyter notebook contain data used to compare reaction rates calculated by AutoTST against rates from an LLNL butanol combustion model and the Reaction Mechanism Generator (RMG). The author is Pierre Bhoorasingh.
Molecular similarities were calculated between pairs of DrugBank compounds using structures from the DrugBank SDF download. The dataset was created by Daniel Himmelstein and is available via the paperswithcode platform. The similarity scores are based on Morgan fingerprints and Dice coefficients.
Agilent MassHunter py-GC-MS data supports research on the Murchison meteorite using Tetramethylammonium Hydroxide thermochemolysis. The data was generated under conditions simulating the Sample Analysis at Mars instrument suite. The dataset is authored by Angel Mojarro and is available under an Open Access license.
An in-silico investigation of spectral, physicochemical, biological, and toxicological properties for two Nonsteroidal Anti-inflammatory drugs (NSAIDs) and their major degradants. The dataset, created by Protyoi Chakraborty and last updated in May 2026, includes results from density functional theory calculations, molecular docking, MD simulation, and ADMET/PASS predictions. The study highlights toxicological impacts such as carcinogenic, nephrotoxic, and hematotoxic properties for several degradants.
An in-silico investigation by Protyoi Chakraborty, uploaded to figshare in May 2026, examines the spectral, physicochemical, biological, and toxicological properties of two Nonsteroidal Anti-inflammatory drugs (NSAIDs) and their major degradants. Computational methods, including density functional theory, molecular docking, and MD simulation, were employed to analyze compounds like Ketoprofen (KTP) and Ibuprofen (IBP). The dataset includes results from ADMET and PASS predictions to compare biological and toxicological parameters.
Datasets and supplemental information supporting a research paper on a modified band alignment method for density functional theory calculations. The data was created by authors Maciej P. Polak, Robert Kudrawiec, Ryan Jacobs, Izabela Szlufarska, and Dane Morgan and published on Papers with Code. It likely contains computational results related to defect properties in highly mismatched III-V semiconductors containing bismuth.
Scientific Data Curation Team created a database of electric field gradients calculated using density functional theory. The dataset includes both human-readable and machine-readable metadata files. The specific size, row count, and temporal coverage of the underlying data are not detailed in the provided metadata record.
Two supplementary tables from a research paper on odorant differentiation in Australian Rattus species. Table S1 provides sample metadata and GenBank accession codes, while Table S2 contains Gas Chromatography – Mass Spectrometry results for all study samples. The dataset is authored by Kevin C. Rowe and sourced from the Papers with Code platform under an Open Access (green) license.