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Chemistry

Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions

2,315 datasets

Chemistry

CatEmb Resource Hub: Catalyst Embedding Datasets and Model Weights

LiCheng Xu's CatEmb project provides resources for generating stereoelectronic-aware molecular descriptors from 2D graphs. The repository includes a 2.4 GB dataset of ligands, catalysts, and metal-ligand complexes with 2D and processed 3D information, alongside pre-trained model weights for descriptor generation. It was last updated on 2026-05-29.

GraphMachine LearningPre Trained WeightsMolecular DescriptorsBenchmarkGraph Machine LearningComputational ChemistryCatalyst Discovery+1

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Chemistry

UK Licensed Vehicle Counts by Type and Borough, 2026

Greater London Authority provides data on the number of licensed vehicles, in thousands, at year end. The dataset is broken down by vehicle type, including cars, motorcycles, light goods, heavy goods, buses and coaches, and other vehicles, and allocated to local authorities based on the registered keeper's postcode. Data originates from the UK Department for Transport tables VEH0104 and VEH0105.

TabularTime SeriesTransportation StatisticsVehicle RegistrationsLocal AuthorityUk Government Data+1

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Chemistry

Basis-Set Extrapolation Parameters for Coupled-Cluster and Double-Hybrid DFT Methods

A 37.1 KB text file by Mark A. Iron, last updated May 27, 2026, presents Schwenke-type two-point extrapolation parameters for coupled-cluster and selected double-hybrid density functional theory methods. The study demonstrates the mathematical equivalence of three common extrapolation schemes and assesses their performance on two benchmark datasets. This work provides specific parameters for a selection of basis sets to aid in high-accuracy thermochemical computations.

TextTime SeriesDensity Functional TheoryCoupled ClusterBenchmarkBasis Set ExtrapolationThermochemistryComputational Chemistry+1

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Chemistry

Basis-Set Extrapolation Parameters for Coupled-Cluster and Double-Hybrid DFT Methods

A 72.4 KB text file by Mark A. Iron, last updated on 2026-05-27, presents a study on basis-set extrapolation methods. It provides Schwenke-type two-point extrapolation parameters for a selection of basis sets, intended for use with coupled-cluster and selected double-hybrid density functional theory methods.

TextTime SeriesDensity Functional TheoryCoupled ClusterBenchmarkBasis Set ExtrapolationThermochemistryComputational Chemistry+1

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Chemistry

Basis-Set Extrapolation Parameters for Coupled-Cluster and Double-Hybrid DFT Methods

A study from 2026 by Mark A. Iron assesses approximations in basis-set extrapolation (BSE) for high-accuracy thermochemical computational schemes. It provides Schwenke-type two-point extrapolation parameters for a selection of basis sets, applicable to coupled-cluster and selected double-hybrid density functional theory methods. The dataset is a 80.5 KB text file hosted on figshare.

TextTime SeriesDensity Functional TheoryCoupled ClusterBenchmarkBasis Set ExtrapolationThermochemistryComputational Chemistry+1

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Chemistry

Molecular Composition of Cloud Water in Southern China from FT-ICR MS

A 2021 dataset of molecular composition data for cloud water collected in southern China, obtained by Electrospray Ionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (ESI FT-ICR MS). The data was produced by Wei Sun of the Chinese Academy of Sciences for a study published in the journal Atmospheric Chemistry and Physics.

Tabular🇨🇳 ChinaATMOSPHERIC CHEMISTRYCloud WaterMass SpectrometryMolecular Composition+1

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Chemistry

Pyridoimidazolyl Sulfonamide Compound 2: Pharmacological Data for a Gout Drug Candidate

A medicinal chemistry dataset from figshare, authored by Xiaoyu Shi and last updated in May 2026. It details the synthesis and evaluation of 40 novel sulfonamide derivatives as potential dual-acting drugs for gout. The lead compound demonstrated potent URAT1 inhibition and anti-inflammatory activity in preclinical mouse and rat models.

TabularZIPGout TreatmentMedicinal ChemistryHealthcarePharmacologyDrug DiscoveryUratl Inhibition+1

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Chemistry

Curated Chemicals Detected in Consumer Products via Non-Targeted Analysis

11,952 chemical detections from 81 peer-reviewed publications were manually extracted and harmonized into a machine-readable database. The dataset maps 6,978 unique chemicals to unambiguous identifiers, along with metadata on chromatographic methods and product types. Author Anna Boatman compiled this resource to make non-targeted analysis results from consumer product studies more accessible.

TabularExcelMass SpectrometryNon Targeted AnalysisExposure ScienceChemicalsConsumer Products+1

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Chemistry

Red Mud Treatment Data for Catalytic Performance in Photo-Fenton Systems

Red mud, a waste material, was modified with acetic acid and characterized for catalytic activity. The dataset likely contains results from oxidative tests using methylene blue, showing 100% degradation after 3-4 hours in Photo-Fenton systems. The data was contributed by Grasielle de Morais Chagas via the paperswithcode platform.

TabularRed MudPhoto FentonMethylene BlueWaste TreatmentCatalysis+1

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Chemistry

DFT-Calculated Properties of Hexagonal Zr and Tetragonal ZrO2 Low Index Surfaces

P.R. Alonso conducted density functional theory (DFT) calculations to analyze the properties of low-index surfaces of hexagonal zirconium and tetragonal zirconium dioxide. The work predicts the Zr (1120) and O-terminated ZrO2(001) surfaces with Zr subsurface as having the lowest surface energy. This dataset likely contains the calculated results, such as surface energies and charge densities, from these simulations.

TabularDensity Functional TheoryZirconium AlloysNuclear MaterialsComputational ChemistrySurface Properties+1

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Chemistry

Bauhinia Pulchella Leaf Extracts: Phenolic Compounds and Antioxidant Activity

Three flavonoids—myricitrin, quercitrin, and afzelin—were identified for the first time in Bauhinia pulchella leaf extracts. The dataset likely contains quantitative results from antioxidant assays (DPPH, ABTS, nitric oxide, TBARS) and cytotoxicity tests on ethanol and aqueous extracts. Adonias Almeida Carvalho authored this research, which is available via Open Access on Papers with Code.

TabularMedicinal PlantsAntioxidant ActivityFlavonoidsPlant ExtractsPhytochemistry+1

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Chemistry

PNMRNP: Predicted Carbon-13 NMR Data for 211,280 Natural Products

PNMRNP contains structure, properties, and classification data for 211,280 natural products. The dataset was created by Jean‐Marc Nuzillard at the Centre National de la Recherche Scientifique, starting from the ISDB and UNPD databases. It includes predicted carbon-13 NMR chemical shifts and a hierarchical chemical classification.

TabularNatural productsCarbon 13Chemical StructuresCheminformaticsNmr Spectroscopy+1

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Chemistry

Volatile Profiles and Trap Catches for Fresh and Aged Noctuid Moth Baits

Field trapping experiments and gas chromatography analyses from a 2026 study on semi-synthetic bisexual lures (SBL) for moths. The dataset compares fresh and four-week-old baits with synthetic lures and controls during summer and autumn flight periods. It was authored by Magdolna O. Szelényi and shared under a CC-BY-4.0 license.

TabularTime SeriesVolatile compoundsGas ChromatographyMoth AttractantsEntomologyField ExperimentSynthetic+1

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Chemistry

Macrobenthic Activity Effects on Biogeochemical Reactions and Fluxes

A dataset from the Australian Ocean Data Network, last updated in 2026, examines processes in ocean margins. It focuses on the dynamics of benthic life and its impact on biogeochemical reactions and fluxes. The data likely contains measurements related to benthic activity influencing environmental systems.

TabularBiogeochemistryBenthic ActivityOcean MarginsMarine Biology+1

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Chemistry

Thyroid Peroxidase Inhibitor Classification Using SMILES Embeddings

A dataset used to develop quantitative structure-activity relationship (QSAR) models for classifying thyroid peroxidase (TPO) inhibitors. The research compares traditional molecular descriptors with SMILES embeddings generated via a pretrained Bidirectional Encoder Representations from Transformers (BERT) architecture. The dataset, 69.9 KB in size, was created by Geven Piir and last updated on June 2, 2026.

TabularExcelQsarBenchmarkSMILESTransfer LearningCheminformaticsSyntheticThyroid Peroxidase Inhibitors+1

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Chemistry

Guayusa Brewing and Intake Practices Among Kichwa Families in Napo, Ecuador

Alejandra Espinosa Andrade's qualitative study examines practices and beliefs around the Amazonian plant guayusa (Ilex guayusa Loes) among Kichwa families in Napo province, Ecuador. The dataset, last updated on 2026-06-02, is stored in an XLS file of 5.5 KB and is licensed under CC-BY-4.0. It covers topics such as planting, harvesting, brewing, and perceived benefits of guayusa, documenting changes in its cultural use over the last decade.

TabularExcelEthnobotanyCultural PracticesAmazonian PlantsQualitative Research+1

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Chemistry

Metabolomic Profiles of Holotrichia serrata Larvae Infected by Metarhizium anisopliae

Metabolomic profiling revealed distinct and reproducible separation between infected and control larvae, with principal component analysis explaining 94.66% of total variance. A core set of 119 metabolites was consistently altered across all infection replicates, indicating a robust and conserved metabolic response to fungal challenge. The dataset, authored by Himanshu Kumar and last updated in May 2026, is available under a CC-BY-4.0 license.

TabularExcelFungal InfectionLc MsInsect Pathogen InteractionHolotrichia Serrata+1

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Chemistry

Teak Stump Sprouting Capacity Under Compound Coppice Regime

An 8-year experiment evaluated teak stump sprouting capacity under a compound coppice process. The study used a randomized block design with two spacing treatments and five repetitions, assessing sprouting after systematic thinning. The data was authored by Kamila Lemos Costa Barros and is available via Open Access.

TabularTeakForestryCoppiceExperimental AgricultureSilviculture+1

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Chemistry

Mass Spectrometry and DFT Data on Phenylalanine Derivative Fragmentation Pathways

A 14.7 MB dataset by Mingyu Zheng, last updated on 2026-06-02, containing results from mass spectrometry experiments and density functional theory calculations. The data investigates the hydroxyl transfer versus cyclization reaction pathways for protonated phenylalanine derivatives in the gas phase, leading to the elimination of CH2CO. The work includes accurate mass measurements, isotope experiments, and multi-stage mass spectrometry to clarify dissociation mechanisms.

TabularTime SeriesReaction MechanismsPhenylalanine DerivativesMass SpectrometryComputational Chemistry+1

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Chemistry

Activity Classes From Different Categories: 102 ChEMBL Classes with Fingerprints

A collection of 102 activity classes assembled from ChEMBL version 20, classified by difficulty for compound recall. The dataset also includes 10,000 randomly selected ZINC compounds. Swarit Jasial from the University of Bonn compiled this data, which provides MACCS and ECFP4 fingerprints for each compound.

TabularActivity ClassesCompound BenchmarkingCheminformaticsMolecular Fingerprints+1

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