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Chemistry

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

2,028 datasets

Chemistry

Multi-target QSAR Models for Class I HDAC Inhibitors with 1,215 Compounds

1,215 compounds from the ChEMBL database were used to construct multi-target QSAR models for predicting inhibitory activity against class I HDAC isoforms. The models, including linear and non-linear classifiers, were built using 13 deviation descriptors and achieved accuracies exceeding 90% on sub-training, test, and validation sets. Author G.G. Tu published the dataset on figshare in May 2026, which includes results from virtual screening, drug-likeness assessment, and molecular dynamics simulations.

TabularCSVVirtual ScreeningQsar ModellingMolecular DynamicsHdac InhibitorsCheminformatics+1

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Chemistry

PARATRACE: Real-Time NMR Data for Quantifying Paramagnetic Species in Reactions

2.5 GB of raw and processed Nuclear Magnetic Resonance data underpinning the PARATRACE method for real-time reaction monitoring. The dataset includes relaxation rate (R1) measurements, time-dependent concentration profiles, and methanol signal integrals from experiments described in Analytical Chemistry (2026). Authored by Nouran Hamed and colleagues, it supports the findings of the published research paper.

Time SeriesZIPTextAnalytical ChemistryChemical KineticsParamagnetic SpeciesNmr Spectroscopy+1

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Chemistry

mini-Ni: GC-MS Spectra and Retention Indices for 104 Nitrogen-Rich Compounds

104 nitrogen-containing compounds, primarily aromatic heterocycles, are documented with electron ionization mass spectra and retention indices. The database, created by Dmitriy Matyushin and published in 2025, partially addresses a gap in existing GC-MS libraries for this important class of analytes. For 72 molecules, retention indices are provided for three different heating rates on both non-polar and polar stationary phases.

TabularZIPExcelAromatic HeterocyclesNITROGEN COMPOUNDSGc MsMass SpectrometryGas ChromatographyRetention IndexTriazoleElectron IonizationPyrazole+1

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Chemistry

Polysorbate Structural Atlas from Ion Mobility-Mass Spectrometry

A 2026 structural atlas compiled from drift tube ion mobility-mass spectrometry (DTIMS-MS) measurements of polysorbate mixtures. The dataset, created by Kyle E. Lira, contains 536 molecules with discrete chemical formulas (350 in PS-20 and 186 in PS-80) and 41 empirically defined mobility-mass correlations. Each collision cross section (CCS) measurement exhibits high analytical reproducibility (<0.4% RSD).

TabularExcelPolysorbatesChemical CharacterizationCollision Cross SectionPharmaceutical FormulationsIon Mobility Mass SpectrometrySynthetic+1

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Chemistry

Impact Sensitivity Predictions for 404 Energetic Nitro Compounds

A quantitative structure–property relationship (QSPR) dataset for predicting the impact sensitivity (logH50) of 404 nitro compounds. The dataset was created by Yali Xu and published on figshare in May 2026. It contains results from multilayer perceptron and 1D-CNN models trained on Dragon molecular descriptors.

TabularExcelImpact SensitivityEnergetic MaterialsQsprComputer VisionChemical PropertiesDeep Learning+1

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Chemistry

Chemical Stability of Veterinary Disinfectant Active Ingredients Under Simulated Storage

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.

TabularVeterinary DisinfectantsStorage ConditionsHealthcareChemical StabilityActive IngredientsSynthetic+1

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Chemistry

Allium Polyrhizum Flavonoids: UPLC-MS/MS Profiling and Bioactivity Data

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.

TabularHemorheologyUphlc Ms MsPharmacologyAntioxidant ActivityFlavonoids+1

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Chemistry

Microenvironment-Driven Charge Tuning at Microdroplet Interfaces Dictates Criegee Intermed

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.

TabularZIPReaction KineticsPhysical ChemistryMolecular DynamicsCriegee IntermediatesMicrodroplets+1

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Chemistry

Photocatalytic Hydrogen Production Data for Batch and Micro-Photoreactors

A 2026 dataset by Vendula Meinhardová on figshare compares the efficacy of six lamps and a micro-photoreactor system for photocatalytic hydrogen production. The data likely contains measurements from experiments using a NiO-TiO2 photocatalyst and TiO2 immobilized on glass. The micro-photoreactor system produced 333.7 ± 21.1 µmol H2 over 168 hours.

TabularPhotoreactorPhotocatalysisChemistry ExperimentHydrogen Production+1

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Chemistry

Pyridoimidazolyl Sulfonamide Compound 2: A Superior Dual-Acting Drug Candidate with Potent

A dataset describing the synthesis and evaluation of 40 novel pyridoimidazolyl sulfonamide derivatives as potential gout therapeutics. The data was authored by Xiaoyu Shi and last updated on 2026-05-26. It focuses on a lead compound, designated '2', which demonstrated potent URAT1 inhibition and anti-inflammatory activity in preclinical models.

TabularCSVGout TreatmentMedicinal ChemistryHealthcarePharmacologyDrug DiscoveryUrin Acid Inhibition+1

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Chemistry

BPR1M492: Structural Modification Data for a Potent Opioid Analgesic

A series of N-(1,2,3,4-tetrahydro-3-isoquinolinylmethyl)benzamides, potent μ-opioid receptor agonists, has been discovered. The most promising compound, BPR1M492, demonstrated potent in vivo antinociception at 0.027 mg/kg, offering rapid pain relief within 5 minutes of subcutaneous injection. The dataset was authored by Po-Wei Chang and last updated on June 1, 2026.

TabularCSVOpioid AnalgesicsIn Vivo TestingDrug DevelopmentPharmacology+1

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Chemistry

Cytotoxic Ophiobolin Derivatives from an Endophytic Fungus

Li Xian published a dataset on figshare on June 3, 2026, describing six ophiobolin derivatives isolated from the endophytic fungus Penicillium ochrochloron YT2022-65. The data includes structural elucidation results from HRESIMS and NMR, as well as cytotoxicity screening results against four human cancer cell lines. The dataset is 4.7 MB and available under a CC-BY-4.0 license.

TabularNatural productsCytotoxicityPharmacologyFungal MetabolitesChemistry+1

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Chemistry

Targeted Livestock Metabolomics: A Review of LC-MS Methods and Applications

A 27.3 KB Excel file containing a review of targeted liquid chromatography–mass spectrometry (LC–MS) methods for livestock metabolomics. The review, authored by Kangkang Xu and last updated in June 2026, focuses on applications in ruminants and swine over the past decade. It covers sample preparation, instrumentation, method validation, and emerging trends like multiomics studies.

TabularExcelLivestockAgricultural ScienceMass Spectrometry+1

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Chemistry

RADicA: Breath Volatile Organic Compound Data for Asthma Diagnosis

Metabolomic analysis of exhaled breath samples from patients suspected of asthma, collected using the ReCIVA system. The 3.0 MB dataset includes repeated breath and background samples analyzed via thermal desorption-gas chromatography-mass spectrometry (TD-GC-MS). Author Agnieszka Turlo published the data under a CC-BY-4.0 license on figshare.

TabularCSVBreath AnalysisAsthma DiagnosisVolatile Organic CompoundsClinical Samples+1

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Chemistry

Browse Basin Hydrocarbon Sources via GCxGC-TOFMS and Diamondoid CSIA

Australian Ocean Data Network hosts a dataset analyzing hydrocarbon sources in the Browse Basin using comprehensive two-dimensional gas chromatography and compound-specific isotope analysis. The data likely contains measurements of diamondoid concentrations, ratios, and isotopic compositions from non-biodegraded and biodegraded oil fields. The dataset was last updated on June 5, 2026.

TabularBrowse BasinHydrocarbon GeochemistryAustralia OffshorePetroleum explorationSyntheticCompound Isotope Analysis+1

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Chemistry

Supplementary File 1: Computational Models for Dual TrkA/TrkB Agonists

A. Vignesh Pandi authored a supplementary document detailing an in silico drug discovery pipeline for Alzheimer's disease. The study, last updated on 2026-06-01, identified six novel quinoline analogues as computationally predicted dual TrkA/TrkB agonists. The document likely contains results from pharmacophore modelling, molecular docking, ADMET analysis, DFT calculations, and molecular dynamics simulations.

TabularMolecular DockingAlzheimers DiseaseHealthcareDrug DiscoveryPharmacophoreComputational Chemistry+1

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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

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 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 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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