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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,299 datasets
34 species of fire emissions data from the Fire Modeling Intercomparison Project (FireMIP) covering the years 1700 to 2012. The dataset contains multi-model estimates of global fire emissions for elements, compounds, and classes of compounds. It was authored by Fang Li of the Chinese Academy of Sciences and published in 2019.
2.5 GB of raw and processed Nuclear Magnetic Resonance data underpinning the PARATRACE method for real-time reaction monitoring. The dataset includes relaxation rate (R1) measurements, time-dependent concentration profiles, and methanol signal integrals from experiments described in Analytical Chemistry (2026). Authored by Nouran Hamed and colleagues, it supports the findings of the published research paper.
A geochemical study combines GCxGC-TOFMS and compound-specific isotope analysis to identify multiple hydrocarbon sources in Australia's Browse Basin. The dataset likely contains quantitative measurements of diamondoids, n-alkanes, and aromatic hydrocarbons from non-biodegraded and biodegraded oil fields. It was published by the Australian Ocean Data Network and last updated in June 2026.
500 nanoseconds of molecular dynamics simulation of a pure POPC lipid membrane using the Charmm-Drude polarizable force field. The system contains 128 POPC lipids, 52 CaCl2 molecules, and 6400 SWM4 water molecules, simulated with OpenMM 7.4.1. The dataset was created by Batuhan Kav of Forschungszentrum Jülich.
400 ns of molecular dynamics simulation data of a pure POPC membrane, comprising 40000 frames saved every 10 ps. The dataset, created by Batuhan Kav of Forschungszentrum Jülich, uses the CHARMM-Drude force field in OpenMM 7.5.0 and includes 64 POPC lipids per leaflet and 6400 SWM4-NPD water molecules. A corrected trajectory file with proper timestamps is provided.
The LOTUS Initiative provides a structured, manually validated collection of unique associations between chemical structures, biological organisms, and scientific references. Its metadata table includes structural descriptors like InChI and SMILES, chemical classifications from NPClassifier and ClassyFire, biological taxonomy from Open Tree of Life, and literature identifiers such as DOI and PMID. This dataset serves as a central resource for open research on natural products, linking chemistry, biology, and published evidence.
Raw characterization data supporting the article 'Synthesis of Propargyl Silanes from Terminal Alkynes via a Migratory Sonogashira Reaction' published in Chemical Communications. The data was authored by Mikus Puriņš of École Polytechnique Fédérale de Lausanne and is organized in folders corresponding to compound numbers from the article. All measurement conditions and equipment details are documented in the article's supporting information.
Raw spectroscopy data supports the research article 'Direct Photoexcitation of EthynylBenziodoXolones: An Alternative to Photocatalysis for Alkynylation Reactions'. The data was authored by Stephanie G. E. Amos of École Polytechnique Fédérale de Lausanne and published in Angewandte Chemie, International Edition. It includes Nuclear Magnetic Resonance (NMR), Mass Spectrometry (MS), and Infrared (IR) data organized in folders corresponding to compound numbers from the article.
Raw computational, NMR, IR, and MS data supporting a 2023 chemistry article published in Angewandte Chemie International Edition. The data was generated by researchers at École Polytechnique Fédérale de Lausanne for the study of donor-acceptor aminocyclobutane monoesters and their silylium-catalyzed annulation with indoles. Folder structures correspond to compound numbers or are self-describing, with detailed measurement conditions available in the article's supporting information.
Raw experimental data from the article "Asymmetric Cyclopropanation and Epoxidation via a Catalytically Formed Chiral Auxiliary". The data includes NMR, HPLC, IR, and MS measurements, with folders organized by compound numbers from the supporting information. Mikus Puriņš of École Polytechnique Fédérale de Lausanne authored the dataset, which accompanies an open-access publication in Angewandte Chemie, International Edition.
Raw NMR, IR, and MS data underpins a published chemistry article on selective peptide modification. The data was generated by researchers at École Polytechnique Fédérale de Lausanne for the article 'N-terminal selective C-H azidation of proline-containing peptides: a platform for late-stage diversification'. Folder organization corresponds to compound numbers from the supporting information.
Raw experimental data supports a published study on iron-catalyzed hydrogenation reactions. André Bütikofer from ETH Zurich compiled NMR, LC-MS, ESI-MS, HRMS, and elemental analysis results for compounds referenced in the associated article. The dataset corresponds to the research published in Organometallics under DOI 10.1021/acs.organomet.2c00341.
104 nitrogen-containing compounds, primarily aromatic heterocycles, are documented with electron ionization mass spectra and retention indices. The database, created by Dmitriy Matyushin and published in 2025, partially addresses a gap in existing GC-MS libraries for this important class of analytes. For 72 molecules, retention indices are provided for three different heating rates on both non-polar and polar stationary phases.
A 2026 structural atlas compiled from drift tube ion mobility-mass spectrometry (DTIMS-MS) measurements of polysorbate mixtures. The dataset, created by Kyle E. Lira, contains 536 molecules with discrete chemical formulas (350 in PS-20 and 186 in PS-80) and 41 empirically defined mobility-mass correlations. Each collision cross section (CCS) measurement exhibits high analytical reproducibility (<0.4% RSD).
A quantitative structure–property relationship (QSPR) dataset for predicting the impact sensitivity (logH50) of 404 nitro compounds. The dataset was created by Yali Xu and published on figshare in May 2026. It contains results from multilayer perceptron and 1D-CNN models trained on Dragon molecular descriptors.
X-ray structures reveal guanidinium ions preferentially hydrogen bonding with backbone carbonyl oxygen atoms, replacing water molecules in hen egg-white lysozyme crystals. The number of water molecules in the protein's first solvent shell decreased from 152 to 115 after soaking in 2.5M GuHCl. This dataset, from Universität Hamburg, investigates the structural effects of GuHCl binding, linking it to destabilization mechanisms seen in amyloidogenic variants.
Transformations in PubChem is an archive of chemical transformation data from the PubChem database, intended for integration into workflows like patRoon. The dataset contains over 11,000 unique transformation entries, including reactions and compounds from sources like NORMAN-SLE and ChEMBL. It provides calculated properties such as XlogP and mass differences to support cheminformatics and environmental fate studies.
A SQLite database built from MassBank release 2020.11 supports experiments for joint structural annotation of small molecules. The dataset includes simulated and scored tandem mass spectrometry spectra, candidate structures, and pre-computed substructure fingerprints. It was created by Eric Bach of Aalto University for the associated research publication.
IUPAC-IUBMB-IUPAB inter-union recommendations for unified nomenclature and reporting standards in biomolecular NMR spectroscopy. The document, authored by John L. Markley of the University of Wisconsin–Madison, was critically examined by more than 50 specialists and underwent two rounds of extensive modification. It aims to support easier communication of NMR data and structures, with a focus on storing information in computer-accessible, standardized formats for the scientific community.
A glossary of terms for the multidisciplinary field of toxicology, compiled primarily for scientists working in hazard and risk assessment. The resource is a revision of prior IUPAC glossaries, incorporating new and redefined terms, and includes three annexes covering abbreviations and carcinogenicity classifications. It was authored by John H. Duffus of the University of Edinburgh.