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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,320 datasets
Geoscience Australia Data combined two-dimensional gas chromatography and compound-specific isotope analysis to study hydrocarbon sources in Australia's Browse Basin. The analysis focused on diamondoids, compounds resistant to biodegradation, to differentiate contributions from marine and terrestrial sources in both biodegraded and non-biodegraded oil fields. This dataset likely contains quantitative measurements of diamondoid concentrations, ratios, and isotopic compositions from specific oil samples.
JARVIS-DFT 3D dataset contains properties for 3D materials calculated using density functional theory. The dataset is 1.4 GB in size and is stored in JSON format. It was authored by Kamal Choudhary and last updated on May 9, 2026.
Spatial, environmental, morphological, and phytochemical profiles of secondary metabolites extracted from mesquite pods (Neltuma spp.) in semiarid regions of Mexico. The dataset, published in the journal Ecologies, is provided as a 6.4 KB CSV file. It was authored by Alfredo Esparza-Orozco and last updated in May 2026.
A method developed in 2026 enables screening 300 samples per day using the Orbitrap Astral mass spectrometer. The dataset, created by Hanfeng Lin and shared on figshare, contains results identifying nearly 8000 protein groups from a single cell line with high reproducibility. It includes quantitation accuracy validation from multi-species mixture experiments and dose-response studies of degraders like pomalidomide.
Seven novel compounds called SDIPTACs were designed to inhibit HIV-1 replication by inducing artificial dimerization of the DCAF1 protein. Biophysical data and crystal structures for four DCAF1-SDIPTAC-DCAF1 ternary complexes are included, revealing details on complex stability and conformation. The dataset, authored by Mark F. Mabanglo and shared on figshare in May 2026, supports the development of therapeutics for HIV and other diseases.
A 56.2 KB DOCX file authored by Mustapha A. Raji and last updated on 2026-05 03. The document describes experimental results on the selective extraction of Cerium(IV) from a synthetic light lanthanoid nitrate solution using di-(2-ethylhexyl) phosphoric acid as a carrier in a hollow fiber liquid membrane system. It examines parameters like comparative extraction tests, stripping, and mass transfer rates, reporting a mass transfer rate for Ce of 3.00 ± 0.1 × 10^6 m/s.
5.7 GB of data from a case report describing two siblings with hypertrophic cardiomyopathy caused by novel compound heterozygous mutations in the KLHL24 gene. The dataset includes clinical evaluations, genetic testing results, and associated files in formats like PDF, XLSX, and PNG. It was authored by Yingnan Liao and last updated on April 23, 2026.
A 62.4 KB dataset from figshare examines the air and water stability of heavier tetrylenes synthesized using a specific precursor. Sergio García-Vega published this research on 2026-05-18, which includes DFT calculations and preliminary coordination studies with iridium, gold, and silver complexes. The analysis shows these compounds undergo hydrolysis at room temperature, with stability varying significantly between germanium and tin derivatives.
Method 3, combining anticoagulants and protease inhibitors with a 10 kDa filtration step, achieved the highest peptide identification rates in a study of American lobster and blue crab hemolymph. Tina C. Dang published this dataset on figshare in 2026, detailing workflows for recovering endogenous peptides. The data includes identifications of antimicrobial peptides and neuropeptides, including novel putative sequences.
Riccardo Scarin published a dataset on figshare in May 2026 describing small-molecule pharmacological chaperones for the human fumarylacetoacetate hydrolase (FAH) protein. The data likely contains results from an integrated workflow including X-ray structures, NMR, isothermal titration calorimetry, DOSY-NMR, circular dichroism, and activity assays. The compounds were validated in CRISPR-engineered cellular models and a mouse model of hereditary tyrosinemia type 1.
Igor Pro files for experimental and density functional theory calculations from the paper 'Sub-molecular modulation of a 4f driven Kondo resonance by surface-induced asymmetry'. The dataset accompanies research published in Nature Communications in 2016. The data was authored by Ben Warner.
Density functional theory results for a set of double-transition metal MXene precursors. The dataset was contributed by Kat Nykiel from Purdue University West Lafayette and is available via the paperswithcode platform. The specific size, temporal coverage, and last update date are not provided in the input.
Models of the Triple Transformer Loop for retrosynthesis trained using the OpenNMT framework. The work was authored by David Kreutter from the University of Bern, with full details published in the journal Chemical Science. The dataset is associated with the paperswithcode platform and is licensed for Open Access.
A dataset processed by the FLiPPR pipeline built on FragPipe for Limited Proteolysis (LiP) mass spectrometry experiments. The data was contributed by Edgar Manriquez‐Sandoval of Johns Hopkins University and is available via the paperswithcode platform under an Open Access license. The specific temporal coverage and dataset size are not detailed in the available metadata.
NMRLipids IV project data comprises molecular dynamics simulations of a mixed lipid bilayer system. The dataset contains trajectories for a system of 250 POPC lipids, 50 POPS lipids, and 0.15M CaCl2, totaling 73,529 atoms, simulated using Gromacs and the CHARMM36 force field at 1 atm and 298K. It was contributed by Jesper J. Madsen of the University of Chicago.
561 compounds were identified via gas chromatography–mass spectrometry (GC–MS) from six traditional rice varieties. The dataset includes results from network analysis, ADMET prediction, and virtual screening against the PPARγ protein, identifying oleic acid as a promising compound. Authored by Saranya Nallusamy and last updated on 2026-05-05, the data is shared under a CC-BY-4.0 license.
Saranya Nallusamy's research dataset contains GC-MS metabolomic profiling of six traditional rice varieties, identifying 561 compounds. The data includes results from network analysis, ADMET prediction, and virtual screening against the PPARγ receptor, identifying oleic acid as a promising compound. The dataset was last updated on 2026-05-05.
A 4.5 MB dataset from figshare, authored by Renshan Liang and last updated in May 2026, under a CC-BY-4.0 license. It contains experimental data investigating the role of the lipid peroxidation product 4-HNE in diabetic cardiomyopathy. The study identifies 4-HNE binding to the VCP protein and explores the protective effects of metformin in both in vitro cardiomyocyte models and in vivo diabetic mouse models.
A study by Xiaotong Liang, uploaded on 2026-04-22, presents a sustainable method for synthesizing quinazolinones. The work details the synthesis and characterization of a novel magnetic palladium catalyst and its performance in multicomponent reactions. The dataset is a 10.2 MB DOCX file containing the experimental results and analysis.
Mass spectrometry data from experiments on recombinant Plasmodium falciparum cardiolipin synthase (PfCls). The dataset was created by Karavadra Asha Adhur and last updated on May 11, 2026. It supports research into mitochondrial function and phospholipid synthesis in malaria parasites.