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Chemistry

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

2,029 datasets

Chemistry

ChemComm_JL_NMR: Relative TBAJ and Tartrate Concentration Data

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.

TabularTartrateChemical AnalysisNmrConcentration+1

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Chemistry

Analysis of a Novel Impurity in Compounded Tirzepatide-B12 Products

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.

TextMass SpectrometryBenchmarkHealthcarePharmaceutical ImpuritiesDrug CompoundingRegulatory CompliancePatient Safety+1

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Chemistry

Baijiu Non-Alcoholic Compounds: Inhibitory Effect on Helicobacter pylori

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.

TabularHelicobacter pyloriHealthcareGut MicrobiotaFermented Beverage+1

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Chemistry

Two Amide Alkaloids from Portulaca Oleracea and Their Bioactivities

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.

TextAlkaloidsPlant MetabolitesPhytochemistryNmr Spectroscopy+1

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Chemistry

Macrobenthic Activity and Biogeochemical Fluxes in Ocean Margin Systems

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.

TextBiogeochemistryBenthic ActivityOcean MarginsGeoscience+1

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Chemistry

Nitrogenous Disinfection Byproduct Yields from Breakpoint Chlorination Experiments

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.

TabularExcelEnvironmental AnalysisDisinfection ByproductsWater ChemistryBreakpoint Chlorination+1

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Chemistry

Cyanobacterial Metabolite Mass Spectrometry Reference Spectra, 150 Compounds

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.

TabularExcelReference SpectraCyanobacteriaMass SpectrometryChemistry+1

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Chemistry

Computational Data on Inductive and Field Effects in Organic Molecules

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.

TabularZIPMolecular PolarizationOrganic ChemistryCharge AnalysisInductive EffectComputational Chemistry+1

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Chemistry

Pinnatichromen Flavonoid Structure and Anti-Inflammatory Activity

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.

TextNatural productsFlavonoidsPlant ExtractsPhytochemistry+1

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Chemistry

Machine Learning Model Performance Metrics for Drug Compound Activity Prediction

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.

TabularExcelMachine LearningCross ValidationDrug DiscoveryPerformance Metrics+1

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Chemistry

Synthesis Data for Halogenated Tetramethoxynaphthalene Building Blocks

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.

TextNaphthalene DerivativesHalogenated CompoundsOrganic ChemistryChemical SynthesisLarge Scale+1

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Chemistry

SA-MolNMR-Exp-1M: 1.17 Million Experimental Molecular NMR Records

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.

TabularMolecular DataSMILESChemistryExperimental ChemistryNmr Spectroscopy+1

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Chemistry

SA-MolNMR-SI-240K: Molecular Structures with NMR Spectral Data

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.

TabularSpectral DataSMILESChemistryMolecular StructuresNmr Spectroscopy+1

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Chemistry

Bumble Bee Microcolony Performance with Yeast Treatments and Metabolomics

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.

TabularBumble beeYeast SupplementationPathogen InteractionMicrocolony+1

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Chemistry

MOF-303: H2O Diffusion Data from Machine-Learned Potentials

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.

TabularZIPMetal Organic FrameworksMachine Learning PotentialsBenchmarkMolecular DynamicsWater DiffusionComputational Chemistry+1

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Chemistry

Blood Ionome Data from NMR Spectra for Calcium, Magnesium, and Zinc Quantification

A fully automated cheminformatics platform extracts metal ion concentrations from blood plasma and serum NMR spectra. The dataset includes multicenter-validated quantification of calcium, magnesium, and zinc, with validation against clinical assays achieving R² > 0.9. Anastasios Theodorou published this 51.6 KB dataset on figshare in April 2026.

TabularExcelBenchmarkHealthcareBlood IonomeCheminformaticsQuality controlNmr Spectroscopy+1

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Chemistry

Blood Ionome Quantification from NMR Spectra for Breast Cancer Cohort

A framework for extracting calcium, magnesium, and zinc ion concentrations from blood plasma and serum 1H NMR spectra. The dataset includes results from large cohorts acquired at 500 and 600 MHz, validated against clinical assays. It was authored by Anastasios Theodorou and last updated in April 2026.

TabularExcelBenchmarkHealthcareBlood IonomeCheminformaticsNmr MetabolomicsMetallomicsQuality control+1

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Chemistry

Microfluidic Lentiviral Vector Titration Assay Data

A 207.3 KB PDF file published on figshare by Daria Andreea Farcas on 2026-04-13. The data sheet presents results from a study rethinking viral vector quantification, comparing a microfluidic platform to conventional well plates for functional titre assays.

TabularMicrofluidicsAssay StandardizationLentiviral Vector+1

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Chemistry

Dataset

Experimental results supporting a research article on biodiesel production. The dataset was authored by Nagasuneetha Darla and published on figshare under a CC-BY-4.0 license. It is a 1.4 MB PDF file.

TabularExperimental ResultsNano CatalystBiodieselWaste Cooking Oil+1

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Chemistry

Hydrogen Adsorption and Spillover Energetics in Ni/ZrO2 Systems from DFT

A theoretical dataset from a first-principles DFT investigation of hydrogen adsorption, spillover, and vacancy formation in Ni/ZrO2 catalyst systems. The data was created by Eugenio F. Souza and last updated on 2026-04-25. It provides a quantitative framework for adsorption energies, spillover barriers, and vacancy formation energies under varying hydrogen coverages.

TabularZIPDensity Functional TheorySurface ChemistryComputational ChemistryCatalysis+1

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