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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,033 datasets
Aggregating experimental data for cobalt and nickel doped carbon dot electrocatalysts used in the oxygen evolution reaction. It includes characterization data from UV-Vis spectroscopy, FT-IR spectroscopy, AFM, XPS, and electrochemical data from cyclic voltammetry and hydrodynamic linear sweep voltammetry. The data supports the article by Julio Corrales Cristeto.
3D models for molecular docking screens, published on AWS Open Data. The dataset is associated with John Irwin. The last update date is unknown.
Computational inputs and outputs for benchmarking four time-dependent density functional theory (TD-DFT) functionals against the experimental photoabsorption peak of camphorquinone near 468 nm. It includes optimized ground-state geometries, TD-DFT excitation calculations, and Natural Transition Orbital (NTO) data for a clinically established dental photoinitiator. The data supports reproducibility and methodological comparison for quantum-chemical studies of carbonyl-based photoinitiators.
A dataset of fluorotelomer alcohol (FTOH) concentrations and derived statistical analysis results from an interlaboratory study. The data originates from a 2026 journal publication in the Journal of Chromatography A. The U.S. Environmental Protection Agency is the organizing body for this research.
Derify compiled 3.4 million unique chemical reaction SMILES strings from multiple public sources. The dataset represents complete chemical reactions, encoding reactants, reagents/catalysts, and products in a single text string using the > delimiter. It was last updated on HuggingFace in January 2026.
8,711 molecules with measured binding activity against four distinct protein targets. The dataset originates from the ChEMBL database, a major public repository for bioactive molecules. The specific creation date and author are not provided.
TCM-MS2Link is a unified dataset integrating Traditional Chinese Medicine herb-compound knowledge. It is structured to be AI-ready, facilitating computational analysis of TCM formulations. The author, organization, and specific temporal coverage are not provided.
Comprising data acquired during a project to identify novel compounds capable of inducing neurogenesis in ischemic stroke. It focuses on computational analysis of ZINC analogues of Fluoxetine, Gabapentin, and Simvastatin. The dataset was authored by Kennedy Trevor Odhiambo Onyango.
DiffractGPT and JARVIS DFT data provides information for materials science and computational chemistry. The dataset, created by author 'crhysc', was last updated in March 2026. It is hosted on Hugging Face and includes parquet files optimized for efficient data processing.
Mario Mäkinen published this dataset of Density Functional Theory (DFT) simulations detailing hydrogen peroxide adsorption on the ZnO(002) surface in February 2026. The data captures structural configurations and reaction pathways for these specific chemical interactions at the atomic level.
A collection of brain magnetic resonance imaging (MRI) scans published on Kaggle. The dataset likely contains images for analysis, though specific details on volume, source, and collection period are not provided in the metadata. Users should verify the exact content, annotations, and intended use after downloading the data.
Quantitative chemical analysis data focuses on determining relative or absolute amounts of chemical substances. The dataset originates from the PapersWithCode platform, which aggregates resources for AI/ML practitioners. Its specific size, format, and update history are not detailed in the provided metadata.
This dataset supports a research paper on using analog games as catalysts for expert dialogue and problem-solving in urban design within the Global South. It was created by Nancy Abdel-Moneim and was last updated in February 2026. The specific number of rows, columns, and data structure are unknown.
This dataset supports a research paper on using analog games as catalysts for expert dialogue and problem-solving in urban design within the Global South. It was authored by Nancy Abdel-Moneim and last updated in February 2026.
Brain MRI scans likely contain medical images of the brain for analysis. The dataset is hosted on Kaggle, a platform for data science competitions and projects. Specific details on the number of images, collection source, and time period are not provided in the available metadata.
ChEMBL fingerprints likely contains molecular structure representations and associated bioactivity data from the ChEMBL database. The dataset is hosted on Kaggle, but its specific size, columns, and update date are unknown. Its content appears to be derived from the ChEMBL resource, a public repository for medicinal chemistry data.
QSAR-Biodeg contains molecular descriptor data for predicting chemical biodegradability, derived from the original QSAR biodegradation dataset. The seed_3_nrows_2000_nclasses_10_ncols_100_stratify_True parameters suggest a structured subset of 2000 instances, 100 features, and 10 balanced target classes. This version is hosted on the OpenML platform for reproducible machine learning experiments.
QSAR biodegradation data contains molecular descriptors for predicting environmental degradation potential. The dataset includes 2000 samples across 10 distinct activity classes, generated for machine learning benchmarking. It originates from the OpenML platform, likely derived from experimental or computational chemistry studies.
smiles-iupac(PubChem)-1-million is a dataset from Kaggle. The title suggests it contains one million chemical compounds, likely linking SMILES strings with IUPAC names sourced from the PubChem database. The specific columns, file format, and other metadata are not provided.
A collection of mass spectrometric analysis results from different tissues of Atlantic salmon (Salmo salar), including raw muscle, cooked muscle, mucus, and skin. It was generated by the Proteomics and Metabolomics Core Facility at UiT The Arctic University of Norway to identify known and novel salmon allergens.