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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,029 datasets
An Australian Ocean Data Network resource last updated on 2026-04-28. The dataset examines the dynamics of benthic life and its influence on biogeochemical reactions and fluxes within ocean margin systems. It focuses on the regulation and long-term development of these transitional zones between oceans and continents.
Ryan Kwok's dataset contains NMR spectra and computational DFT data supporting a study on mechanochemical synthesis. The dataset is 136.8 MB in size and was last updated on May 12, 2026. It is shared under a CC-BY-4.0 license on the figshare platform.
NMR is a dataset published on figshare by Carl Brozek. It contains a 64.2 MB file, primarily an SVG image, labeled 'NMR-Figure 1'. The dataset was last updated on 2026-05-26 and is shared under a CC-BY-4.0 license.
Metabolomic analysis of soybean pod responses to Fusarium verticillioides infection contains LC-MS-based untargeted metabolomics data from a resistant and a susceptible soybean cultivar. The dataset includes raw mass spectrometry files and processed metabolite features, totaling 182.4 MB. It was authored by Caiqiong Yang and last updated on figshare in April 2026.
Laura Y. Yen published this dataset on 2026-05-08, containing 1.4 GB of structural biology data. The collection includes cryo-electron microscopy maps and corresponding molecular models, as well as raw mass spectrometry data. Files are provided in PDB, MRC, and RAW formats under a CC-BY-4.0 license.
Chandan Laru published experimental results on the rearrangement of donor–acceptor cyclopropanes using Brønsted acid catalysis. The dataset likely contains yield and diastereoselectivity data for a series of substituted cyclopentene derivatives obtained in moderate to good yields. The data was last updated on May 5, 2026.
Supplementary data details 7-aryl tetrahydroisoquinoline derivatives evaluated as dual-target agents for Alzheimer's disease. The dataset contains results from biochemical assays and computational analyses for a synthesized series of compounds. Valentina Ríos authored this file, which was last updated in April 2026.
Numerical simulation data from a Computational Fluid Dynamics (CFD) model investigates heat flow and chemical reactions inside a spherical, nickel-based catalyst particle during steam methane reforming. The dataset likely contains calculated temperature contours within the particle and hydrogen mole fractions in the surrounding reaction space, validated by a novel analytical method based on the thermal conductivity equation. Results reveal an irregular temperature field distribution and an uneven temperature decrease within the catalyst along the flow direction.
A Pd(II)-catalyzed cascade C–H activation/O-annulation strategy was developed for synthesizing succinimide-integrated tetracyclic pyranonaphthoquinones. The dataset, authored by Eswaran Kamaraj and last updated in April 2026, includes CIF files totaling 622.7 KB. One synthesized compound demonstrated high sensitivity as a fluorescent chemosensor for Fe³⁺ ions, with a detection limit of 30.07 × 10⁻⁹ M.
A set of synthesized succinimide-embedded tetracyclic pyranonaphthoquinone compounds, created via a Pd(II)-catalyzed C–H activation and O‑annulation method. The data includes one compound demonstrating high sensitivity and selectivity as a fluorescent chemosensor for Fe³⁺ ions, with a detection limit of 30.07 × 10⁻⁹ M. The dataset was authored by Eswaran Kamaraj and last updated on figshare in April 2026.
Atomic coordinates for TTBPc and ZnTTBPc monomers and dimers are provided in Excel tables. The data was generated using density functional theory (DFT) calculations at the LC-BLYP/6-31G(d) level. The dataset was authored by Ivan Halimski and last updated on May 11, 2026.
Geochemical data from whole oil and condensate samples in Australia's Browse Basin, analyzed using comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry (GC × GC-TOFMS). The dataset includes measurements of diamondoids, semi-volatile aromatic compounds, aromatic maturity ratios, and stable carbon isotopic compositions for selected compounds. It was published in the journal Marine and Petroleum Geology in 2020 and is hosted by the Australian Ocean Data Network.
68.3 MB of multimodal data from a 2026 study by Chenxi Cui elucidating the activation mechanism of the cardiac IKs potassium channel. The dataset includes structural files (CIF, PDB, MRC) from cryo-EM and molecular dynamics simulations, alongside a PDF manuscript detailing the findings. It reveals the distinct roles of two PIP2 binding sites (V-PIP2 and C-PIP2) in channel gating and the development of a novel modulator compound CA1.
A 220.0 KB dataset from a study exploring the role of biofilm and soil grain surface chemistry in contaminant sorption within on-site wastewater treatment systems. The dataset, authored by Adriana Alvarez and last updated in April 2026, contains experimental results from saturated sand column transport tests and quartz crystal microbalance with dissipation (QCM-D) measurements for two antimicrobial contaminants.
Eucalyptus pyrolysis produced 11-fold more acetic acid than pine under controlled conditions. This dataset contains emission factors for acetic acid, acetol, formaldehyde, and acetaldehyde generated from anaerobic pyrolysis of eucalyptus and pine biomass at 260–380 °C. Xinyao Xie published the data via figshare in April 2026.
Cortney Gensemer's proteomic dataset, last updated in April 2026, compares protein expression between individuals with hypermobile Ehlers-Danlos syndrome (hEDS) and controls. The data includes 478 identified proteins, with a subset of 242 proteins found in 100% of the samples. The dataset is stored in a 419 KB XLSX file.
A series of fused thiosemicarbazone derivatives bearing benzothiazole and pyridine moieties (MBK4-1 to MBK4-10) was synthesized and evaluated for anticancer activity. The compounds were tested against MCF-7, A-549, and HEP-G2 cell lines, with MBK4-6 showing the highest potency. Molecular docking studies and ADME analysis were performed, suggesting MBK4-6 as a promising lead for further anticancer development.
Source data and figures from a 2026 study demonstrating a liquid-containing polymerization strategy. The work by ZAITIAN HE dynamically regulates the formation of dinuclear titanium active sites in Ziegler-Natta catalysts through periodic wetting-drying of inert n-hexane on catalyst particles. The dataset is 22.6 MB in size and includes PNG and XLSX files.
A dataset on biodiesel transesterification processes using heterogeneous catalysts. Krishna Prasad R authored this dataset, which is available as PDF and CSV files totaling 2.0 MB. The dataset was last updated on May 5, 2026.
UPro1A8 is a fluorescent probe designed for selective real-time monitoring of the human metabolic enzyme UGT1A8. The dataset contains results from screening a compound library, which identified four natural products as potent UGT1A8 inhibitors. The data was published by Xin-Fang Zhai in 2026.