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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,324 datasets
Kaggle hosts this dataset titled 'kaggal-orthrus-compound-full-high-r2-payload'. The dataset's platform tags suggest it contains molecular data for machine learning applications. Its specific content and scale require verification after download.
Orthrus compound data from Kaggle likely contains molecular descriptors or property measurements for chemical compounds. The dataset's specific content, scale, and origin are not detailed in the provided metadata. Users must download the files to verify the exact structure and applicability for their research.
Real supplement labels provide data on ingredient doses, proprietary blends, and PubChem chemistry. The dataset appears to be a sample from Kaggle. The author, organization, and specific scale are unknown.
6.6 KB of supplementary computational chemistry data files, likely containing parameters for Linear Vibronic Coupling (LVC) models and spin-orbit coupling values. The dataset was authored by Dániel Buzsáki and last updated on April 22, 2026. It is shared under a CC-BY-4.0 license on the figshare platform.
Jihyun Baek and colleagues provide Density Functional Theory (DFT) relaxed structures for Zn-doped high-entropy spinel oxides. The dataset includes bulk and (100) facet models for both local impurity and fully high-entropy configurations, generated using VASP 5.4.4 and the PBE+U functional. It serves as supplemental data for the Nature Communications paper 'Modulating coordinate site occupancy in high-entropy spinel electrocatalysts' (2026).
This dataset contains crystallographic information file (CIF) data for two synthesized palladium(II) pincer complexes, C1 and C2, used in catalytic C–H arylation reactions. The molecular structure of complex C2 is confirmed by single-crystal X-ray diffraction, revealing a distorted square planar geometry. The data supports mechanistic studies and DFT calculations related to a Pd(II)-Pd(IV)-Pd(II) catalytic cycle.
Experimental data from a study on the enantioselective hydration of non-CoA enoyl-thioesters by enoyl-CoA hydratase (ECH). The research demonstrates the activation of the enzyme's active site using 3′,5′-ADP (PAP) to enable catalysis on a wide range of (2E)-enoyl-PAN substrates, yielding products with excellent stereoselectivity (typically >99:1 3S:3R).
Moldir Mashrapova published a dataset on figshare in April 2026. The dataset likely contains information about halogen-bearing silver compounds found in the oxidation zone of the Arkharly deposit in Southeastern Kazakhstan. The data is provided in DOCX and ZIP formats and totals 16.3 MB.
A dataset curated for the TabArena Tabular ML IID Study, intended for evaluating predictive machine learning models on independent and identically distributed tabular data. The data originates from a 2013 study by Mansouri et al., focusing on quantitative structure-activity relationship (QSAR) models for the ready biodegradability of chemicals. The original source is licensed under CC BY 4.0.
Statistical regression outputs support reproducibility for quantitative structure-activity relationship modeling of Gastroesophageal Reflux Disease drug compounds. The dataset includes model coefficients, performance metrics like R² and RMSE, and significance tests. Author Mythili V published it on figshare in April 2026.
Inhibition zone diameters measure the antibacterial effect of compound 3i against clinical isolates. Data includes mean values and standard deviations from triplicate experiments at multiple concentrations. Saad Alghamdi published this dataset in April 2026.
A 5.5 KB dataset contains measurements of anti-microbial activity for tested compounds against Staphylococcus aureus, Escherichia coli, and Candida albicans. Inhibition zones are recorded as mean ± standard deviation in millimeters from three replicates (n=3). The data was published by author Saad Alghamdi on the figshare platform and was last updated in April 2026.
Experimental data likely evaluates fluorinated ethylamine compounds as volatile buffers for liquid chromatography-mass spectrometry (LC-MS) analysis of biological macromolecules. The dataset, created by Kent R. Vosper and last updated in March 2026, is stored in a 122.6 KB CSV file. It appears to support the development of a universal buffer system applicable across chromatographic modalities like ion-exchange and hydrophobic interaction chromatography.
Fluorinated ethylamines provide a volatile buffer system for native liquid chromatography-mass spectrometry (LC-MS) across a 4.5–9.8 pH range. The 122.6 KB dataset, authored by Kent R. Vosper and last updated in March 2026, likely contains results comparing these buffers to traditional nonvolatile ones for analyzing monoclonal antibodies and antibody-drug conjugates. This work demonstrates the system's applicability across major chromatographic modalities like ion-exchange and hydrophobic interaction chromatography.
A combined targeted and untargeted sugaromics method quantified various sugars in 40 urine and 36 serum samples, while also identifying untargeted compounds in 35 urine and 22 serum samples. The dataset, authored by Elisa E. Streitenberger and last updated in March 2026, presents a GC×GC‑MS approach validated using FDA and ICH guidelines. Absolute concentrations for seven sugars in urine and 14 in serum were reported for healthy adults for the first time.
A 2026 study by Dexiu Chen investigates the protective effects of the natural compound Handelin in sepsis. The dataset likely contains proteomic and transcriptomic data from zebrafish models and human sepsis patient cohorts, identifying PSMA7 and PSMB2 proteasome subunits as key targets. It is published on figshare under a CC-BY-4.0 license.
Shivam Tripathi's dataset contains relevant files for density functional theory simulations of pristine and doped Vanadium Dioxide, published on figshare. The 354.4 MB collection is available under a CC-BY-4.0 license and was last updated in April 2026.
Supplementary raw data for Density Functional Theory (DFT) calculations and binding fits related to the synthesis and supramolecular properties of redox-active multi-thianthrene cycloparaphenylenes. The 1.9 GB dataset was authored by Veronica Spaulding and last updated on April 16, 2026. It is shared under a CC-BY-4.0 license on figshare.
Original data supporting manuscript figures on tin catalyst reconstruction and microenvironment modulation for amino acid electrosynthesis via carbon-nitrogen coupling. The dataset, published by Shuhe Han on figshare, consists of 171.8 MB of files in ZIP and XLSX formats. It was last updated on April 23, -2026.
PatSnap's Curated Chemical Structures & Properties dataset contains 5,000 compounds for cheminformatics and AI-driven drug discovery. It provides standardized molecular representations and computed physicochemical properties. The dataset was last updated on 2026-04-22.