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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,029 datasets
Geoscience Australia Data research combines two-dimensional gas chromatography and compound-specific isotope analysis to identify multiple hydrocarbon sources in the Browse Basin. The study analyzes non-biodegraded and biodegraded oil fields, using diamondoid concentrations and isotopic compositions as source-specific markers resistant to biodegradation. Data was last updated on 2026-04-20.
Colleen H. McAloon's research data on doubly boron-doped indenofluorenes (DBIFs) published on figshare in 2026. The dataset includes information on novel 19 π-electron radical anions and 20 π-electron dianions, with specific optical properties such as absorption in the NIR-IIb region up to 1850 nm. It details isomer-dependent electronic structures, including singlet and triplet ground states, and initial reactivity studies yielding macrocyclic products.
Austin M. Stanley presents synthesis and characterization data for two highly fluorescent phenoxy-benzothiadiazole donor–acceptor compounds. The dataset includes measurements of quantum yields up to 84%, solvatochromic fluorescence behavior, and spectroscopic evidence of reversible oxidation to open-shell radicals. The structures of compounds 5, 6, and 7 were confirmed by X-ray crystallography.
10.6 MB of data from figshare details the effects of Vanillic Acid and Sinapic Acid on formaldehyde-induced toxicity in human lymphocytes. The dataset includes results from biochemical and flow cytometry analysis, authored by Ahmad Salimi and last updated in May 2026. It is shared under a CC-BY-4.0 license.
Litmus-Bench v0.1 is a training dataset of short-answer questions designed to improve the chemical understanding of reasoning models. The dataset was created from the ChEMBL dataset using RDKit descriptors and is released as part of NVIDIA NeMo-Gym. It was last updated on June 4, 2026.
111.4 KB of Excel data describes a targeted mass spectrometry method for studying Fcγ receptor glycosylation. Carlos H. Pavan developed a parallel reaction monitoring (PRM) method to assess high-affinity glycoforms of CD16a at site N162. The data, available via ProteomeXchange identifier PXD071784, was applied to models of monocyte differentiation and primary human cells.
A 48.4 KB DOCX file uploaded to figshare by Riza Ambar Sari on April 15, 2026. The file contains supplementary data from a study investigating bioactive compounds in persimmon vinegar for Non-Small Cell Lung Cancer therapy. The research used LC-MS/MS for compound identification and performed network pharmacology and molecular docking analyses.
A modular cloning toolkit for Saccharomyces cerevisiae facilitates secretion and surface display of heterologous proteins. The dataset, authored by Vanja Jurić and updated in April 2026, includes new parts for anchor proteins, epitope tags, and secretion-boosting proteins. It demonstrates applications for analyzing protein-protein interactions and whole-cell biocatalysis of plastic degradation.
An updated modular cloning toolkit for Saccharomyces cerevisiae, described in a 2026 publication. The dataset, shared by author Vanja Jurić, includes new genetic parts for optimizing protein secretion and surface display. It is a small dataset (53.2 KB) stored in an XLSX file.
Texas Data Repository hosts experimental data supporting a 2026 manuscript submitted to Geophysical Research Letters. Huan Yang and colleagues provide measurements from reactive percolation experiments on peridotite rocks. The dataset includes H2 generation rates, fluid ion concentrations, thermogravimetric analysis, permeability, pore size distributions, and SEM-EDS results.
A collection of final hyperparameter configurations for machine learning models used in drug compound activity prediction. The dataset was authored by Rui Zhang and last updated on May 22, 2026. It is a small file of 9.5 KB stored in XLS format.
Adhesiveness test results (n=3) for four types of partially neutralized sodium polyacrylate (PNSP) gel patches. The dataset, authored by Zhaoying Qi and last updated in April 2026, contains results from quality evaluation, rheological assessment, and structural analysis via electronic nose, cryo-SEM, and TGA-MS. The data indicates no significant changes in the gel patches' properties over a 30-day period.
Four types of partially neutralized sodium polyacrylate (PNSP) gel patches were prepared with two neutralization degrees. The dataset contains results from quality evaluation, rheological assessment, electronic nose testing, cryo-SEM, and TGA-MS analysis over a 30-day period. It was authored by Zhaoying Qi and last updated on figshare in April 2026.
A 30-day study of four partially neutralized sodium polyacrylate (PNSP) gel patches prepared with two different neutralization degrees. The dataset, created by Zhaoying Qi and last updated in April 2026, contains results from quality evaluation, rheological assessment, electronic nose testing, cryo-SEM, and TGA-MS analysis.
Compound 29, a novel derivative of the diterpenoid 5F, demonstrated a 7-fold increase in potency against HCT116 cancer cells compared to its parent compound. The dataset describes the design, synthesis, and biological evaluation of a series of these derivatives, including in vivo results from HCT116 xenograft nude mice. Author Chen-Liang Zhao published this research under a CC-BY-4.0 license on figshare in April 2026.
4,453 organic compounds have their water solubility modeled using quantitative structure–property relationships (QSPR). The dataset was created by A.P. Toropova using CORAL software, which applied the correlation intensity index and Las Vegas algorithm to improve model quality. The average coefficient of determination for the validation set is reported as 0.94 ± 0.01.
Results from computational chemistry simulations investigating solvent effects on the nuclear magnetic resonance shielding constants of the molybdate ion. The data was generated by Lo c Halbert of Université de Lille using two- and four-component relativistic density functional theory embedding approaches. The dataset includes analysis of errors via statistical methods and real-space representations of shielding densities.
Density functional theory calculations systematically model the effects of nitrogen and sulfur doping in a graphene quantum dot. Natalia Martsinovich authored this 6.5 GB dataset, which was last updated on 2026-05-12. The data likely contains results from varying dopant chemical nature and positions, such as pyridinic, pyrrolic, graphitic, and amino nitrogen.
2.1 MB of data from a reinvestigation of carbodiimide guanylation procedures, published by Lukáš Vlk in April 2026. The dataset includes results from an optimized, metal-free HCl-catalyzed method for synthesizing guanidines from various amines and carbodiimides. Structures, mechanisms, and tautomerism were investigated using scXRD, NMR spectroscopy, and DFT calculations.
HCl-catalyzed procedures yield tri- and tetrasubstituted guanidines from carbodiimides and amines, overcoming limitations with anilines. The dataset includes results from reactions optimized with substoichiometric HCl, investigated by scXRD, NMR, and DFT calculations. This 169.5 KB dataset was authored by Lukáš Vlk and last updated on April 16, -2026.