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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,033 datasets
A report from the NMR 'Specialized Health Part of the City of Netishin' (SMSCH) on the implementation of its financial plan. The dataset originates from the States site of Ukraine and was last updated on the eu_open_data platform on 2024-03-25. The specific content and scale of the financial data are not detailed in the available metadata.
Reports from the CP NMR Local Development Agency on the implementation of its financial plan. The dataset is provided by the States site of Ukraine and was last updated on March 1, 2024. It is available for download in Excel and ZIP formats.
San Juan Quiahije Eastern Chatino language data from a 2013 academic talk handout. The dataset was authored by Emiliana Cruz and uploaded to the Texas Data Repository. It was last updated on March 18, -2024.
U.S. Environmental Protection Agency data contains raw measurements of 26 PFAS compounds in leachate samples. The dataset is associated with a 2022 publication analyzing concentrations before and after full-scale landfill leachate treatment. The specific row count and column details are unknown.
A dataset hosted on HuggingFace by user alxfgh, last updated on June 15, 2023. Its title suggests it contains molecular descriptors from the PubChem database, likely for compounds relevant to drug discovery. The specific content, scale, and structure require verification after download.
MUTAG is a dataset for binary classification of molecular mutagenicity. It contains nitroaromatic compounds labeled for their mutagenic effect on Salmonella typhimurium. The dataset was uploaded to Hugging Face by 'graphs-datasets' in February 2023.
The ZINC dataset is a curated collection of commercially available chemical compounds for virtual screening. It is used for molecular property prediction, specifically as a graph regression task aiming to predict constrained solubility, with performance measured by MAE.
A processed version of the PubChem-10M dataset, canonicalized using RDKit and split into training and validation sets. The dataset was created by user 'sagawa' and last updated on September 4, 2022. It contains molecular structures represented as canonical SMILES strings.
JARVIS is a repository from the National Institute of Standards and Technology automating materials discovery through thousands of force-field, density functional theory, and machine learning calculations. It contains data on energetics, elastic constants, band-structure, and phonon frequencies for bulk, 2D, 1D, and 0D material systems. The repository was last updated in July 2022.
NIST Synthetic Polymer MALDI Methods Database contains over 1250 documented polymer/matrix combinations for matrix-assisted laser desorption ionization mass spectrometry. The methods are compiled from peer-reviewed literature covering the period from 1988 through 2011. Each entry includes literature citations and Digital Object Identifiers (DOIs) where available.
The NIST Solution Kinetics Database contains data on rate constants for solution-phase chemical reactions. It is designed to be searched by reactants, products, and solvents, and includes a searchable bibliography with author, journal, and year details.
A repository of chlorinated dibenzo-p-dioxin and dibenzofuran (CDD/CDF) emissions data from all known sources in the United States, developed by the U.S. Environmental Protection Agency. The dataset supports analysis of emissions trends over time and comparison of profiles across different source categories. It was last updated in July 2021.
HPLC-MS data identifies candidate by-products from 4-chlorophenol decomposition in a chloride-mediated peroxymonosulfate activation system operating at -20°C. Candidate compounds were proposed using Compound Discoverer 3.1 software with m/z Cloud and ChemSpider databases. The dataset was contributed by AMD_KOPRI and last updated in May 2021.
The Tox21 10K Compound Library is a U.S. EPA-curated collection of chemicals for toxicology research. It includes predicted physicochemical properties, toxicities, and binarized assay hit calls from ToxCast and Tox21 high-throughput screening. The dataset supports cheminformatics and chemical safety assessment.
Ion chromatography data was collected to analyze redox chemical reactions occurring in ice during freezing and thawing cycles. The dataset was contributed by the AMD_KOPRI organization and last updated in January 2021. It originates from NASA's Earthdata platform.
Computational chemistry data from a 2018 study on human aromatase inhibitors. The dataset supports 3D-QSAR modeling of steroidal and azaheterocyclic compounds, as published in the Journal of Cheminformatics. It is provided by the U.S. Environmental Protection Agency.
Results from authenticating 16 Veronica officinalis herbal products using DNA metabarcoding and HPLC-MS. DNA metabarcoding detected V. officinalis in 15% of products and V. chamaedrys in 62%, confirming widespread adulteration. The study compares the two analytical methods for detecting species substitution and unreported constituents.
A 91-compound library from the National Toxicology Program was screened for developmental toxicity using zebrafish embryos. The study recorded mortality, teratogenic effects, and photomotor behavior at 4 and 5 days post-fertilization, resulting in 55 hits across 86 unique chemicals. Research was conducted by Katharina Dach and published in 2020.
Serum metabolite profiling from 51 Duchenne muscular dystrophy patients and 22 age-matched healthy controls, analyzed via liquid chromatography-mass spectrometry. Fourteen metabolites were found significantly altered between patient and control groups, including arginine, creatine, and creatinine. The creatine to creatinine ratio is identified as a key marker, sharply increasing with age in DMD patients while decreasing in controls.
Mass spectrometry measurements of amino acid composition in cells grown in 12C- and 13C-labeled sugars, published by Christine M. DeGennaro in 2020. The data enables the quantification of metabolic variability and sugar usage within cell populations to identify subpopulations.