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Chemistry

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

2,320 datasets

Chemistry

Peptidomics Platform Data: Medium-Molecular-Weight Compounds in Hyperlipidemia Plasma

A novel analytical platform based on capillary electrophoresis–high-resolution mass spectrometry (CE–HRMS) was developed for metabolomics of medium-molecular-weight compounds (MMWCs). The platform was applied to plasma samples from hyperlipidemia patients, identifying elevated levels of peptides like bradykinin, CLIP, schizophrenia-related peptides, 63 additional peptide fragments, and two unknown MMWCs. The dataset, created by Tomoaki Nitta and last updated on 2026-05-27, is shared under a CC-BY-NC-4.0 license on figshare.

TabularExcelPeptidomicsMass SpectrometryBiomarkersCapillary Electrophoresis+1

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Chemistry

Peptidomics and Beyond: Metabolomics Data for Medium-Molecular-Weight Compounds

63 protein-derived peptide fragments and two unknown medium-molecular-weight compounds were identified in plasma samples from hyperlipidemia patients. The dataset was generated by Tomoaki Nitta using a novel capillary electrophoresis–mass spectrometry platform with a 60-fold increased injection volume. It was last updated on 2026-05-27.

TabularExcelPeptidomicsMass SpectrometryBiomarker DiscoveryCapillary Electrophoresis+1

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Chemistry

Ocean High Temperature and Low Chlorophyll Extremes Over the Satellite Period

Data underpinning figures in the 2020 Biogeosciences paper by Natacha Le Grix et al. The dataset likely contains satellite-derived measurements of sea surface temperature and chlorophyll-a concentration. It was created by researchers from the University of Bern to analyze compound marine heatwave and low-chlorophyll events.

Time SeriesGeospatialOcean TemperatureChlorophyll ConcentrationBiogeosciencesSatellite PeriodCompound Extremes+1

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Chemistry

Fumion vs. Nafion Ionomers in Zero-Gap CO2 Electrolyzers

Raw data supports a 2023 journal article comparing ionomers in CO2 electrolyzers. The data was authored by Menglong Liu at the University of Bern and published in Applied Catalysis B: Environmental. Folder names describe the type of data content.

TabularCo2 ElectrolysisIonomer ComparisonElectrochemistryApplied CatalysisMembrane Electrode AssemblyCatalysis+1

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Chemistry

DFT Data for Inductive Effect in Superionic Conductors

Computational data and analysis supporting the paper 'Evidence for the existence of an inductive effect in superionic conductors.' Input and output files from VASP density functional theory calculations are included, along with scripts used to generate CSV files for figures. The dataset was created by Alexander G. Squires of the University of Bath.

TabularDensity Functional TheorySuperionic ConductorsComputational ChemistryMaterials Science+1

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Chemistry

DFT Calculations for Metal Intercalation into Substituted Anatase TiO2

A computational dataset from the University of Bath contains inputs and outputs for Density Functional Theory calculations. Benjamin J. Morgan performed these calculations using the Vienna Ab-initio Simulation Package (VASP). The data covers the intercalation of five metals into fluorine- or hydroxyl-substituted anatase titanium dioxide.

TabularDensity Functional TheoryAnatase Tio2Computational ChemistryBattery MaterialsMaterials Science+1

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Chemistry

QM7b and Showcase: Dipole Polarizabilities for Small Molecules

Dipole polarizabilities for 7,211 molecules from the QM7b dataset and 52 molecules from a showcase dataset. The data was computed using linear response coupled cluster theory and density functional theory with a d-aug-cc-pVDZ basis set. The dataset was contributed by Yang Yang of Cornell University.

TabularDensity Functional TheoryPolarizabilityQuantum ChemistryCoupled ClusterMolecular Properties+1

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Chemistry

N094-0017: Computational Screening Data for a Novel AmpC β-Lactamase Inhibitor

374 compounds from the ChemDiv library were screened to identify a novel inhibitor of AmpC β-lactamase, a key enzyme in multidrug-resistant Pseudomonas aeruginosa. The top candidate, N094-0017, showed a binding energy of -5.6 kcal/mol and favorable pharmacokinetic profiles in SwissADME analysis. This dataset, authored by Santhosh Mudipalli Elavarasu and last updated in May 2026, contains the results of molecular dynamics simulations and free energy perturbation calculations.

TabularMolecular DynamicsHealthcareDrug DiscoveryComputational ChemistryAntimicrobial Resistance+1

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Chemistry

Au13 Nanocluster Structure and Catalytic Reaction Intermediates

A 516.5 KB dataset published by Jun Zhou on 2026-05-27 describes the synthesis and catalytic properties of a novel icosahedral Au13 nanocluster. The cluster is protected by 12 thiolate ligands and stabilized by eight t-butyl ammonium groups, forming a supramolecular assembly. It includes data on its use as a heterogeneous catalyst for aniline oxidative coupling, with captured reaction intermediates confirmed by EPR and DFT.

TabularNanoclustersGold ThiolateSupramolecular AssemblyCatalysisMaterials Science+1

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Chemistry

Sulfuric Acid Concentration Estimates from APi-TOF Ion Composition Data

Ion composition and concentration data from Atmospheric Pressure interface Time-of-Flight mass spectrometry measurements. The dataset was used by Lisa Beck of the University of Helsinki to estimate daytime sulfuric acid concentrations via analysis of bisulfate ions and sulfuric acid clusters. The estimation method considered ambient ion concentrations, condensation sink, ion-ion recombination, and collision rates.

TabularATMOSPHERIC CHEMISTRYIon Mass SpectrometrySulfuric AcidApi Tof+1

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Chemistry

AI-Predicted Enzyme Variants for Sitagliptin Synthesis

1.39 million structural fragments were used to train an AI-driven protein-engineering framework. The dataset, authored by Pravin Kumar R and last updated in May 2026, contains AI-prioritized enzyme variants engineered for the biocatalytic synthesis of sitagliptin. Five variants, each containing nine mutations, were validated at a 7 L fermentation scale.

TabularExcelSustainabilityProtein DesignBiocatalysisEnzyme EngineeringLarge ScaleAi Prediction+1

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Chemistry

AI-Powered Enzyme Engineering Data for Biocatalyst Development

Pravin Kumar R published a dataset on figshare in 2026 detailing an AI-driven protein-engineering framework. The work describes a dataset of 1.39 million structural fragments used to predict productive enzyme substitutions for biocatalysis. It reports results from evaluating five AI-prioritized enzyme variants for the synthesis of sitagliptin.

TabularExcelAi MlSustainabilityProtein DesignBiocatalysisEnzyme EngineeringLarge Scale+1

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Chemistry

AI-Prioritized Enzyme Variants for Biocatalytic Amine Synthesis

A dataset from 2026 describes an AI-driven protein-engineering framework for biocatalyst development. It likely contains structural and energetic descriptors for enzyme variants, derived from a library of 1.39 million structural fragments. The data was authored by Pravin Kumar R and shared on figshare.

TabularExcelAi MlGreen ChemistryProtein DesignBiocatalysisEnzyme EngineeringLarge Scale+1

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Chemistry

AI-Prioritized Enzyme Variants for Biocatalytic Amine Synthesis

TabularExcelAi MlGreen ChemistryProtein DesignBiocatalysisEnzyme EngineeringLarge Scale+1

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Chemistry

AI-Prioritized Enzyme Variants for Sitagliptin Synthesis

Pravin Kumar R published a dataset on figshare in May 2026 detailing an AI-driven protein-engineering framework. The dataset likely contains structural fragment data and performance metrics for engineered enzyme variants. It describes a method that used a dataset of 1.39 million structural fragments to predict substitutions, resulting in five variants achieving high conversion rates for the drug sitagliptin.

TabularExcelPharmaceutical SynthesisProtein DesignBiocatalysisEnzyme EngineeringLarge ScaleAi Prediction+1

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Chemistry

AI-Prioritized Enzyme Variants for Sitagliptin Synthesis

An AI-driven 6D-grid protein-engineering framework integrated a dataset of 1.39 million structural fragments to predict productive enzyme mutations. Five AI-prioritized variants, each containing nine mutations, were validated at 7 L fermentation scale, achieving up to 89% conversion for sitagliptin synthesis. The dataset, shared by Pravin Kumar R on figshare in May 2026, likely contains the computational and experimental results underpinning this biocatalyst development.

TabularExcelAi MlGreen ChemistryProtein DesignBiocatalysisEnzyme EngineeringLarge Scale+1

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Chemistry

AI-Prioritized Enzyme Variants for Biocatalytic Amine Synthesis

TabularExcelAi MlGreen ChemistryProtein DesignBiocatalysisEnzyme EngineeringLarge Scale+1

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Chemistry

AI-Powered Enzyme Engineering Data for Sitagliptin Synthesis

1.39 million structural fragments inform an AI-driven protein-engineering framework for biocatalyst development. The dataset, authored by Pravin Kumar R and last updated in May 2026, details the prediction and validation of productive enzyme substitutions. Five AI-prioritized enzyme variants, each containing nine mutations, were evaluated and scaled to 7 L fermentation.

TabularExcelAi MlSustainabilityProtein DesignBiocatalysisEnzyme EngineeringLarge Scale+1

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Chemistry

PFAS Exposure: Suspect Screening Data from LC-HRMS Reanalysis

Lapo Renai provides supplementary data tables supporting a wide-scope PFAS suspect screening and retrospective reanalysis of LC-HRMS exposomics datasets. The repository contains CSV files documenting the suspect list construction, filtering steps, and identification of homologous series across two datasets. The data was last updated on May 7, 2026.

TabularCSVExposomicsMass SpectrometryEnvironmental Chemistry+1

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Chemistry

Catalyst: Arts Council England Capacity Building and Match Funding Awards

Arts Council England's Catalyst awards for capacity building and match funding. The dataset is licensed under OGL-UK-3.0 and was last updated on 2026-07-08.

TabularArts FundingMatch FundingUk CultureCapacity Building+1

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Chemistry Datasets | DataSalon