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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,310 datasets
IUPAC-IUBMB-IUPAB inter-union recommendations for unified nomenclature and reporting standards in biomolecular NMR spectroscopy. The document, authored by John L. Markley of the University of Wisconsin–Madison, was critically examined by more than 50 specialists and underwent two rounds of extensive modification. It aims to support easier communication of NMR data and structures, with a focus on storing information in computer-accessible, standardized formats for the scientific community.
A glossary of terms for the multidisciplinary field of toxicology, compiled primarily for scientists working in hazard and risk assessment. The resource is a revision of prior IUPAC glossaries, incorporating new and redefined terms, and includes three annexes covering abbreviations and carcinogenicity classifications. It was authored by John H. Duffus of the University of Edinburgh.
X-ray crystal structures of the SAM-dependent pericyclase enzyme LepI, solved in complex with S-adenosylmethionine (SAM) and the product leporin C. The dataset includes structures with a substrate analogue and a retro-Claisen reaction transition-state analogue, revealing the structural basis for multiple catalytic reactions. The data was produced by Yujuan Cai of the Chinese Academy of Sciences.
Mass spectra and anatomical measurements for heartwood from 89 trees of Afzelia bipindensis and Afzelia pachyloba. The spectra were acquired via DART-TOFMS in positive ion mode over m/z 60-1100, and anatomical data includes xylem vessel lumen diameter, ray height, and ray width. The dataset was compiled by Kitin Peter of the University of Washington using specimens from xylarium collections in the USA and Belgium.
Twenty veterinary disinfectants effective against foot-and-mouth disease or avian influenza viruses were studied by Chae Hong Rhee. The research measured the concentration change of active ingredients in diluted solutions stored at 4, 20, 30, and 45°C over a 21-day period. The dataset was last updated on 2026-06-03.
A dataset detailing the purification, chemical profiling, and bioactivity of flavonoids from Allium polyrhizum. It includes results from orthogonal purification experiments, in vitro antioxidant assays, and in vivo hemorheological studies on a rat blood stasis model. The data was authored by Caiquan Zhao and last updated on June 3, 2026.
The Canadian Food Inspection Agency's dataset corresponds to the CFIA Targeted Survey Report titled 'Dioxins and Dioxin-Like Compounds in Selected Foods.' The data likely contains measurements of these persistent organic pollutants in various food items. It was published by the CFIA and covers the period from 2011 to 2012.
2010-2011 survey data on dioxin and dioxin-like compound concentrations in vegetable oils and cheese, collected by the Canadian Food Inspection Agency. The dataset corresponds to a CFIA Targeted Survey Report and is available in CSV and PDF formats. It is published under the OGL-CA-2.0 license.
2008-2009 Dioxins in Guar Gum from India is a targeted survey report from the Canadian Food Inspection Agency. The dataset corresponds to the CFIA report on dioxin levels in guar gum imported from India. It was last updated on the open_canada platform in June 2026.
Ye-Guang Fang's dataset on figshare contains results from quantum chemical calculations, enhanced sampling methods, and ab initio molecular dynamics simulations investigating Criegee intermediate reactivity at water microdroplet interfaces. The dataset, last updated in June 2026, is 11.0 MB in size and packaged as a ZIP file. It reveals rate ratio enhancements of up to 6 orders of magnitude for small Criegee intermediates at the interface.
An analytical chemistry dataset on bufadienolide compounds in common toads (Bufo bufo) created by Bálint Üveges. Data was generated using high-performance liquid chromatography with diode-array detection and mass spectrometry (HPLC-DAD-MS) with detailed methodological specifications. The dataset likely quantifies chemical defence changes dependent on age and environment.
23,791 unique Analog Series-Based (ASB) scaffolds generated from compounds in the Probes and Drugs Portal (PDP) and ChEMBL version 23. The collection was reported by Dilyana Dimova of the University of Bonn. Each scaffold is provided in canonical SMILES representation, includes its database origin, and reports the number of analogs it represents.
Makrina Agaoglou's research group at the University of Bristol applies dynamical systems theory to chemical reaction dynamics. The work is documented in a book and associated online resources, including a GitHub repository and a dedicated website. This account details the mathematical framework for studying the breaking, formation, and rearrangement of molecular bonds over time.
The LOTUS Initiative dataset integrates chemical, biological, and bibliographic data from Wikidata. It contains four tables detailing chemical compounds, associated biological organisms, and their documenting references. This resource likely supports research linking natural product structures to their biological sources.
1D and 2D isotope filtered NMR data, including raw data, acquisition parameters, and processing scripts, supports the publication "Using delayed decoupling to attenuate residual signals in editing filters". The folder also contains Matlab code for simulating delayed decoupling principles and raw MALDI-TOF MS data. Author Kenneth A. Marincin from Johns Hopkins University deposited these materials, which are associated with the DOI 10.5194/mr-2021-24.
Result files from the publication "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data" by Eric Bach of Aalto University. The archive contains raw and averaged max-marginal predictions from the LC-MS²Struct method, along with predicted ranks for ground-truth structures. Instructions for reproducing the analysis are provided via a linked GitHub repository.
University of Helsinki researcher Mona Kurppa provides input data for evaluating the PALM model system with the SALSA aerosol module. The dataset includes static building and leaf area data, time-specific aerosol emission and background concentration data, and emission data for gaseous compounds. The data is intended for a model evaluation study, with further details available in the PALM model documentation.
Moritz Bensberg and Markus Reiher from ETH Zurich produced this dataset for automated reaction network exploration of Eschemoser-Claisen rearrangements. It applies Morris sensitivity analysis to guide targeted refinement of networks derived from first-principles calculations. The data supports the 2023 arXiv paper 'Uncertainty-aware First-principles Exploration of Chemical Reaction Networks'.
A method for quantifying ephedrines in urine samples using gas chromatography mass spectrometry. The dataset likely contains precision and detection limit data for ephedrine, cathine, norephedrine, and pseudoephedrine, as described in the associated paper. The method was developed by Gabriel Reis Alves Carneiro and requires only 10 µL of urine sample.
An experimental study evaluated lipase production using Aspergillus brasiliensis 157f in three bioreactor configurations: static flat-bed, plugged-flow bed with forced water-saturated aeration, and a pilot-scale rotating drum bioreactor. The research optimized parameters to a pH of 7.7, 11.3% soybean oil addition, and a culture temperature of 32.7°C, achieving a highest enzyme activity of 9.8 U.g⁻¹ substrate. The fermented medium was lyophilized into a solid enzymatic preparation (SEP) with 7.35 U.g⁻¹ activity for testing in esterification and transesterification reactions.