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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,029 datasets
A dataset supporting the validation of the Col'RFix tissue preparation protocol for mouse colon. It contains data from mass spectrometry imaging runs at 5, 10, and 20 μm pixel sizes, using multiple MALDI-MSI modalities and ion modes. The data was authored by Sabina H. Skov and last updated in April 2026.
A 21.0 KB dataset from figshare, authored by Sabina H. Skov and last updated in April 2026, describes a rapid cold fixation protocol for mouse colon tissue. The data likely contains results from validation experiments assessing morphology preservation, analyte diffusion, and molecular coverage across multiple mass spectrometry imaging runs. Feasibility was evaluated using an independent cohort of six mice, split between lean and high-fat diet groups.
A dataset from figshare introduces PARATRACE, a method for real-time nuclear magnetic resonance (NMR) monitoring of paramagnetic species like oxygen during chemical reactions. The data, authored by Nouran A. Hamed and last updated in April 2026, uses solvent proton relaxation rates to track concentrations in parallel with other reactants, demonstrated on a photodegradation model system.
Data and code support mapping spatial patterns, population burdens, and influencing factors of compound heat–ozone exposure across two Chinese megacities. The dataset includes multiple file formats such as shapefiles, CSV, and Python scripts, totaling 165.4 MB. It was last updated on 2026-05-25 and is shared under a CC-BY-4.0 license.
A research study characterizing secondary metabolites from 50% ethanol extracts of Diospyros celebica (ebony) leaves. The work includes analysis of total phenolic and flavonoid content, antioxidant activity, and α-glucosidase inhibition, with specific IC50 values reported for fractions and an isolated compound. The dataset, authored by Sausan Afra and last updated in April 2026, consists of supporting documents in PDF and DOCX formats.
Density Functional Theory results from a study on functionalized iron phthalocyanine catalysts for electrochemical nitrate reduction. The 710.8 KB dataset includes databases of molecular structures and Python scripts to reproduce three key figures from the associated publication. Amy Wuttke authored this dataset, which was last updated on April 16, 2026.
Density functional theory calculations evaluate hexacoordinated phosphate/phosphorate anions as prospective electrolyte components for calcium-ion batteries. The dataset includes surface electrostatic analysis, frontier molecular orbital descriptors, binding energies, and oxidation/reduction limits to estimate electrochemical stability windows. Author Venkateshwara Sai Siva Bharadwaj Vishnubhotla published this 55.8 KB dataset on figshare in April 2026.
Four compounds—trilinolein, β-sitosterol, palmitic acid, and isoquercetin—were isolated from Clitoria ternatea flowers and characterized. The dataset contains virtual screening results against inflammatory proteins, with isoquercetin showing a binding affinity of -10.1 kcal/mol to IKK-β. It was authored by Abirami Rajamanickam and last updated on 2026-04 11.
Hydrocarbon fluid correlation studies from the Browse Basin, Australia, utilize semi-volatile aromatic compounds and diamondoids that represent a significant proportion of the bulk fluid. Comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry (GC × GC-TOFMS) was used to analyze whole oil/condensate samples, revealing complex fill histories and mixed sources. The data, associated with a 2020 Marine and Petroleum Geology publication, demonstrates the presence of high-maturity fluids in biodegraded accumulations like the greater Cornea field and Gwydion-1.
E.F.S. Mattos developed predictive linear regression models for dye-sensitized solar cell (DSSC) efficiency using quantum molecular descriptors. The models, validated against standard metrics, evaluate organic dyes based on imidazole, BODIPY, and squaraine. The dataset includes the models and supporting data in DOCX and XLSX formats, totaling 611.4 KB.
7.3 MB of experimental data supporting a 2026 paper in Organometallics. The dataset includes CIF files, IR and NMR spectroscopy data, and magnetic measurements for synthesized gadolinium, lutetium, and dysprosium isocarbonyl complexes. It was authored by Siobhan Temple and published on figshare.
Mean item characteristics for head constituents, modifier constituents, and compound words, with standard deviations. The dataset is a 5.5 KB Excel file authored by Antje Lorenz and last updated in May 2026. It is shared under a CC-BY-4.0 license on figshare.
Bo Yuan's repository contains processed data and analysis code for a study on spatiotemporal patterns of vegetation sensitivity. The 10.4 MB package includes processed sensitivity metrics, trend analysis outputs, and scripts for event detection. It was last updated on 2026-04-25 and is shared under a CC-BY-4.0 license.
A 75-day evaluation period monitored the effects of fungal extracts on Litsea cubeba cuttings. The dataset contains results from a randomized complete block design with 12 treatment groups, 3 replications, and 10 cuttings per replication. Zhiyong Zhu published the study on figshare in April 2026.
A 2.3 MB PDF published by Yonghao You on figshare in May 2026. It describes the isolation and identification of eight sesquiterpenoid compounds from the flower of Chrysanthemum indicum L. The study reports the significant cytotoxicity of one compound against three lung cancer cell lines, with IC50 values ranging from 0.84 ± 0.47 to 1.39 ± 0.75 μM.
Ferrocene at 0.3 g·L⁻¹ decreased maximum explosion pressure by 95.49% and increased flame propagation time by 597.67% in pipe experiments. The dataset, created by Shuo Wang and last updated in April 2026, contains results from experiments and chemical kinetic simulations investigating suppression mechanisms. It provides quantitative measurements of flame speed, pressure attenuation, and radical consumption for three ferrocene concentrations.
51 South African medicinal plants were screened to identify anti-cancer and anti-inflammatory compounds. Three promising species were selected for purification using HPLC, with compounds identified via UPLC-QTOF-MS and NMR spectroscopy. The dataset, authored by Sibusiso Rali, was last updated on May 4, 2026.
599 reported transformation products were annotated using an integrated workflow, with 97.2% assigned tentative structures, inference steps, or molecular formulas. The dataset supports the validation of a bottom-up HRMS workflow for identifying chemical transformation products in controlled and environmental matrices. It was authored by Di Xia and last updated in April 2026.
A kinetic study by Balázs Csillag investigates metalloporphyrin-catalyzed biomimetic oxidation of drugs. The dataset includes experimental results from both one-shot and continuous oxidizing agent addition modes, used to fit a mechanistic kinetic model. The substrate-specific rate constants derived from the model show proportionality with literature intrinsic clearance values from liver microsomal assays.
Two datasets derived from the Lowe USPTO collection, containing 50k and 480k chemical reactions, support the evaluation of template-free retrosynthesis models. Jonghwi Choe created this repository to provide raw data, model predictions, and analysis scripts for reproducing results from the associated 2026 paper. It includes predictions from five baseline models and enables calculation of exact-match accuracy, template distribution, and round-trip accuracy metrics.