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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,324 datasets
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.
ChemComm_JL_NMR data contains measurements of relative TBAJ concentration and tartrate ratio in forms A and B. Jamie Lam authored this dataset, which is hosted on figshare and was last updated on June 1, 2026. The dataset is 1.1 MB in size and is available as a PDF file.
U.S. market samples of compounded tirzepatide and vitamin B12 combinations were tested using analytical methods. The research identified a widespread, previously unknown impurity resulting from a chemical reaction between the components. The dataset, authored by Brad Jordan and last updated in April 2026, highlights potential patient safety risks from untested drug combinations.
A study by Cheng Fang uploaded to figshare in 2026 demonstrates the inhibitory effect of non-alcoholic compounds from Baijiu, a traditional Chinese fermented beverage, on Helicobacter pylori. The dataset likely contains results from in vitro and in vivo experiments, including measurements of inhibitory activity, urease activity, virulence gene transcript levels, cytokine levels, and gut microbiota composition changes. Non-targeted metabolomic analysis identified 384 compounds within the non-alcoholic fraction, including 142 organic acids.
Zhiwei Zhang's research on figshare, last updated April 30, 2026, details the isolation and characterization of two novel alkaloids from the plant Portulaca oleracea L. The 22.3 MB dataset includes PDF and DOCX files reporting the chemical structures determined via NMR and UHPLC-ESI-QTOF/MS analysis. The compounds Oleracrylimide I and J demonstrated potent anti-inflammatory activity by suppressing IL-1β and TNF-α release at concentrations of 10 μM and 5 μM.
A text-based resource from Geoscience Australia examines processes in ocean margins, the transitional zones between continents and oceans. The book explores regulation mechanisms, fluid impacts, and benthic life dynamics at and below the seafloor. It was last updated on 2026-05-14.
13.6 KB of experimental data on nitrogenous disinfection byproduct (N-DBP) formation. The dataset, authored by Zachary T. Kralles and last updated in April 2026, contains molar yields of dichloroacetonitrile (0.1–7.4% from phenols, 0.4–2.6% from anilines) and identifies higher-carbon N-DBPs formed under breakpoint chlorination conditions.
A 2026 contribution by Franziska Schanbacher expands publicly available reference data for cyanobacterial specialized metabolites. The dataset provides 2905 unique high-resolution tandem mass spectrometry (HRMS/MS) spectra representing 150 distinct compounds. This work addresses a previous scarcity in libraries like MassBank EU, which included spectra for only 14 such compounds.
1.3 GB of computational chemistry data exploring charge transmission in molecules, challenging textbook descriptions of the inductive effect. The dataset includes calculations on 1-substituted pentanes, aromatic compounds, and carboxylic acids, authored by Mark Elliott and last updated in April 2026. It supports findings that polarizability can be more important than electronegativity and reinterprets the field effect as an orbital polarization.
16.7 MB of research documents describe a novel flavone glycoside isolated from Crataegus pinnatifida var. major leaves. The compound, named pinnatichromen, was characterized using NMR and ESI-MS spectroscopy. Its anti-inflammatory activity was evaluated, showing significant inhibition of IL-1β production at 20 μM.
A comparison of cross-validation and test set performance metrics for machine learning models applied to drug compound activity prediction. The dataset was authored by Rui Zhang and last updated on May 22, 2026. It is a 5.5 KB Excel file available under a CC-BY-4.0 license.
A 2026 figshare upload by Gaoyang Yuan details a streamlined synthesis method for halogenated 1,4,5,8-tetramethoxynaphthalenes. The dataset includes supporting documentation confirming structures via NMR, FT-IR, and HRMS. It reports overall yields of 33.3%, 26.7%, and 8.1% for the bromo, iodo, and chloro derivatives, respectively.
1,171,262 processed experimental molecular NMR records, including proton and carbon NMR data, were compiled by SpectrumWorld. The dataset is split into 937,022 training, 117,035 validation, and 117,205 test examples. It contains SMILES strings, molecular formulas, and atom counts for each entry.
212,440 examples of molecular structures paired with NMR spectral information, split into training, validation, and test sets. The dataset includes SMILES strings, molecular formulas, atom counts, and tokenized NMR data for both proton and carbon NMR. It was created by SpectrumWorld and last updated on Hugging Face in June 2026.
NMR and MS raw data for Aetokthonostatins (AEST, MMAEST, DAAEST), dolastatin-like pentapeptide toxins isolated from the cyanobacterium Aetokthonos hydrillicola. The dataset was contributed by author Timo H. J. Niedermeyer and is available via the paperswithcode platform under an Open Access (green) license.
Data from a factorial experiment testing the effects of live yeasts and their metabolic products on Bombus impatiens microcolony performance. The dataset includes measurements of survival, reproduction, pathogen presence, and untargeted metabolomics analysis of nectar and pollen chemical composition. It was authored by Danielle Rutkowski and last updated on April 22, 2026.
Machine-learned interatomic potentials (DP-MLIP) were used to simulate H2O diffusion in the flexible metal-organic framework MOF-303. The dataset, created by Hasnain Sajid and last updated in April 2026, likely contains results from molecular dynamics and nudged elastic band calculations. It benchmarks diffusion coefficients and barriers against density functional theory and a classical force field.