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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,033 datasets
Nuclear Magnetic Resonance (NMR) data for 13C/12C analysis of ibuprofen samples and reference materials. The dataset was authored by David Hoffman and last updated on October 15, 2025. It includes an R script for processing the raw data to obtain isotope ratios.
NMR data and R scripts for ibuprofen samples, created by David Hoffman and harvested from the Texas Data Repository. The dataset was last updated on October 15, 2025, and the description references a date of March 17, 2025.
A database containing material characterization and electrocatalysis results from a study on bismuth-based catalysts. The data was contributed by Pérez del Pulgar, Helena and was last updated on October 14, 2025.
SimNMR-PubChem Database provides a collection of 106 million molecules from PubChem, each paired with corresponding simulated NMR spectra. The dataset was created by yqj01 and was last updated on 2025-09-03. It is preprocessed for spectral analysis, molecular structure elucidation, and machine learning applications in chemistry.
November 2025 workshop data from the Texas Data Repository. The dataset, authored by David Hoffman, was last updated on 2025-10-15. It likely contains Nuclear Magnetic Resonance (NMR) spectroscopy data for educational or demonstration purposes.
A dataset of experimental 1H NMR spectra for chemical compounds, published by the jablonkagroup on Hugging Face. The dataset was last updated on September 29, 2025. Its specific size, row count, and column details are currently unknown.
Chemical compound data from the PubChem database for Compound 529084, (RS)-Naproxen methyl ester. The dataset includes structural information, physical properties, and biological activities, sourced from the U.S. Department of Health & Human Services. It provides the IUPAC name, molecular formula C15H16O3, and a molecular weight of 244.28.
Current registration information for facilities that manufacture, prepare, or process drugs commercially distributed in or imported to the United States. The database is maintained by the U.S. Department of Health & Human Services and was last updated on July 17, 2025. It contains information submitted by drug firms to register their establishments.
ThermoData Engine provides access to thermodynamic and transport property data from the TRC/NIST ThermoML archive. The underlying collection contains 2.2 million distinct property values. The program is a compiled Windows application for data access and visualization.
PubChem provides chemical structures and biological activity information for small organic molecules. It is organized into three primary databases: PCSubstance, PCCompound, and PCBioAssay. The data is maintained by the U.S. Department of Health & Human Services and integrated with NCBI's Entrez search system.
More than 22,000 2D HSQC NMR spectra compiled for atom-level graph learning tasks. The dataset was created by siriusxiao and uploaded to Hugging Face on May 28, 2025. The train split is annotated by an established algorithm, providing silver-standard labels for surrogate tasks.
An evaluated collection of in-source collisionally-induced dissociation mass spectra for compounds relevant to forensics, such as seized drugs and cutting agents. The data is provided in .SDF and .RDS formats for use with specialized software or the R programming language.
EC-SERS spectral data supports the development of forensic drug chemistry libraries. The dataset includes replicate measurements and averaged Raman spectra for drugs of abuse and adulterant compounds. It features spectra collected at varying concentrations and additional data on fentanyl analogs using a targeted identification method.
A project workflow for analyzing metabolites in archival marine invertebrate specimens from the Smithsonian National Museum of Natural History. The project aims to understand organismal adaptation to extreme Antarctic habitats and optimize specimen preservation methods. This award reflects NSF's statutory mission and was last updated on 2024-08-31.
U.S. Environmental Protection Agency data compiles chemical hydrophobicity (Log Kow), solubility, and aquatic toxicity values with associated QSAR models. The dataset supports the 2022 publication 'Relationships between aquatic toxicity, chemical hydrophobicity, and mode of action: log Kow revisited'. Specific row and column counts are not provided in the input.
DFT calculations of hydrogen interstitial energy landscapes in the BCC lattice of iron, generated within the ADSORBENT project. The data includes transition barriers for hydrogen between high-symmetry sites under various stress states and near point defects. Álvarez Morales, Gonzalo contributed this dataset, last updated on May 5, —2024.
Geometries-DTP is a dataset used to obtain results for the manuscript 'Antiaromatic non-alternant heterocyclic compounds as molecular wires'. The data was authored by Linda Angela Zotti and last updated on May 5, 2024. The methodology applied is a combination of Density Functional Theory (DFT) and Green's function techniques.
Numerical and image data from a 2022 study on steel corrosion inhibition. The dataset includes electrochemical measurements, X-ray photoelectron spectroscopy (XPS), Fourier-transform infrared spectroscopy (FTIR) data, and scanning electron microscopy (SEM) images with energy-dispersive X-ray spectroscopy (EDS) analysis. It was authored by Francisco J. Velasco and harvested from the e-cienciaDatos Dataverse repository.
Numerical data files from electrochemical measurements and DFT calculations, alongside XPS, FTIR, and SEM/EDS data from surface analysis, were collected by Velasco, Francisco J. and harvested by e-cienciaDatos. The data supports research on corrosion inhibitors for steel surfaces, as referenced in a 2022 paper. The dataset was last updated on May 5, 2024.
A dataset hosted on HuggingFace by author duongttr, last updated on May 11, 2024. The title and platform tags suggest it contains chemical compound information, likely extending the PubChem database. The specific content, scale, and license require verification after download.