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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,324 datasets
A fully automated cheminformatics platform extracts metal ion concentrations from blood plasma and serum NMR spectra. The dataset includes multicenter-validated quantification of calcium, magnesium, and zinc, with validation against clinical assays achieving R² > 0.9. Anastasios Theodorou published this 51.6 KB dataset on figshare in April 2026.
A framework for extracting calcium, magnesium, and zinc ion concentrations from blood plasma and serum 1H NMR spectra. The dataset includes results from large cohorts acquired at 500 and 600 MHz, validated against clinical assays. It was authored by Anastasios Theodorou and last updated in April 2026.
A 207.3 KB PDF file published on figshare by Daria Andreea Farcas on 2026-04-13. The data sheet presents results from a study rethinking viral vector quantification, comparing a microfluidic platform to conventional well plates for functional titre assays.
Experimental results supporting a research article on biodiesel production. The dataset was authored by Nagasuneetha Darla and published on figshare under a CC-BY-4.0 license. It is a 1.4 MB PDF file.
A theoretical dataset from a first-principles DFT investigation of hydrogen adsorption, spillover, and vacancy formation in Ni/ZrO2 catalyst systems. The data was created by Eugenio F. Souza and last updated on 2026-04-25. It provides a quantitative framework for adsorption energies, spillover barriers, and vacancy formation energies under varying hydrogen coverages.
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 dataset from paperswithcode authored by Mario Schubert, likely containing structural data for the carbohydrate molecule Lactodifucotetraose (LDFT) in its beta anomeric form. The specific data format, size, and temporal coverage are unknown. The license is listed as closed.
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.
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.
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.