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Chemistry

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

2,322 datasets

Chemistry

Endogenous Opioid Peptide Release from Adrenal Chromaffin Cells

Jenna M. Berger's dataset profiles the release kinetics and chemical diversity of opioid peptides from adrenal chromaffin cells. The data was generated using a workflow integrating real-time electrochemical detection and liquid chromatography–mass spectrometry (LC–MS). The dataset was last updated on 2026-05-06.

TabularTime SeriesExcelChromaffin CellsMass SpectrometryElectrochemistryNeurobiologyOpioid Peptides+1

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Chemistry

PRISMA 2020 Checklist for a Systematic Review on Asian Pigmented Rice and Breast Cancer

A systematic review checklist following the PRISMA 2020 guidelines, authored by Alexander Patera Nugraha. The work examines the benefits of bioactive compounds from Asian pigmented rice and their implications for breast cancer. The dataset is available under an Open Access license via the paperswithcode platform.

TextSystematic ReviewRice Bioactive CompoundsMedical ResearchBreast cancer+1

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Chemistry

PtSiSb: Synthesis, Crystal Structure, and Catalytic Properties of a Semimetallic Compound

PtSiSb is a solid-state compound with rare covalent Si–Sb bonds. The dataset, authored by Ernesto Soto and last updated on 2026-05-06, contains synthesis and characterization data for single-phase polycrystalline samples, including crystal structure files (CIF), transport measurements, and catalytic performance metrics. It serves as a case study bridging theoretical predictions and experimental material properties.

TabularMaterial SynthesisSolid State ChemistryCrystal StructureCatalytic PropertiesTransport PropertiesSynthetic+1

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Chemistry

OER High-Entropy CoOOH Catalyst Dataset with DFT-Computed Structures

OER High-Entropy CoOOH Catalyst Dataset is a DFT-computed collection of high-entropy CoOOH surface structures for the oxygen evolution reaction. It was created by yinliang22 and backs the data-driven workflow described in a Science Advances paper from 2026. The dataset includes fine-tuned EquiformerV2 model checkpoints used in the research.

TextTabularOxygen Evolution ReactionHigh Entropy CatalystsOpen Educational ResourcesEducationDft CalculationsComputational Chemistry+1

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Chemistry

Compound 42: In-Vivo and In-Vitro Pharmacology Data for a Dual URAT1/GLUT9 Inhibitor

A Novel Pyrrole Acylsulfonamide, Compound 42, as a Dual URAT1/GLUT9 Inhibitor is a dataset from figshare, authored by Zhenqian Wang and last updated on 2026-04 17. The data likely contains experimental results for a novel compound designed for hyperuricemia and gout therapy. It includes in-vivo efficacy metrics, in-vitro IC50 values for key transporters, and pharmacokinetic parameters.

TabularCSVHyperuricemiaGoutUrate TransportersPharmacologyDrug DiscoveryCompound Efficacy+1

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Chemistry

Browse Basin Petroleum Fluid Analysis Using Diamondoids and Semi-Volatile Compounds

A 2020 study published in Marine and Petroleum Geology analyzes hydrocarbon fluid samples from the Browse Basin, Australia. Researchers used comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry (GC×GC-TOFMS) to examine diamondoids and semi-volatile aromatics. The data demonstrates that numerous accumulations within the basin contain hydrocarbons from mixed sources, revealing a complex fill history.

Tabular🇦🇺 AustraliaPetroleum AnalysisBrowse BasinHydrocarbon CorrelationGeochemistry+1

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Chemistry

Polymer-regulated BiOCl: Structural Evolution Data for Catalysis Research

Meng Chen published a 2.3 MB document on figshare in May 2026 detailing polymer-regulated synthesis of BiOCl. The dataset likely contains experimental details on structural and defect evolution enabling in situ Bi formation. Its CC-BY-4.0 license facilitates open reuse for material science research.

TextMaterial ScienceSolvothermal SynthesisBismuth OxychloridePolymer RegulationCatalysis+1

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Chemistry

Photolytic Disruption of Alzheimer's Amyloid Aβ42-fibrils: Raw Experimental Data

Raw data associated with a 2026 manuscript on disrupting Alzheimer's amyloid fibrils. The 28.7 MB collection includes uncropped gel images, SEM images, AFM experiment files, and NMR spectra files. It was authored by Balaram Mukhopadhyay and shared under a CC-BY-4.0 license.

ImageMultimodalZIPAmyloid FibrilsAlzheimers DiseaseMicroscopyBiochemistrySpectroscopy+1

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Chemistry

Hydrocarbon Source Analysis in the Browse Basin via GCxGC-TOFMS and CSIA

Geoscience Australia Data published a study combining two-dimensional gas chromatography and compound-specific isotope analysis to identify hydrocarbon sources in the Browse Basin. The analysis focuses on diamondoids, n-alkanes, and aromatic hydrocarbons from non-biodegraded and biodegraded oil fields. The dataset, last updated on 2026-04-30, is presented in PDF format.

TabularPetroleum GeologyIsotope AnalysisHydrocarbon AnalysisGeochemistrySynthetic+1

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Chemistry

Mass Spectrometry Imaging Data for Modified N-Glycans in Tissue

Julia E. Dreifus published a dataset on figshare in April 2026, detailing a novel method for visualizing post-glycosylation modifications (PGMs) in tissue N-glycans. The dataset, 889.2 KB in size, supports the described approach using matrix-assisted laser desorption ionization-based mass spectrometry imaging. The method enables in situ investigation of PGM distributions to aid in identifying novel disease biomarkers.

TabularExcelN GlycansHealthcareBiomarker DiscoveryGlycomicsPost Glycosylation Modifications+1

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Chemistry

Visible-Light-Induced Alkenylation Reaction Data in Ionic Liquid

581.3 KB of crystallographic information file (CIF) data describes a single-step photoinduced alkene coupling reaction. The dataset, authored by Yubin Liu and last updated in May 2026, details a method using quinoxalinones and indoleones that proceeds with high yield, strict stereoselectivity, and broad substrate scope in a recyclable ionic liquid medium.

TabularPhotochemistryOrganic ChemistryIonic LiquidChemical ReactionsCrystallography+1

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Chemistry

Binding Affinities and Interactions of Top 3 Compounds with ASFV B175L

9.5 KB Excel file contains binding affinities and non-covalent interactions for three compounds targeting the ASFV B175L protein. Kasuni Karunarathne published the dataset on figshare under a CC-BY-4.0 license. The dataset was last updated on June 3, 2026.

TabularExcelCompoundsProtein BindingNon Covalent InteractionsAsfvBinding Affinity+1

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Chemistry

Predicted Toxicity Profiles for Selected Compounds

A 9.5 KB Excel file containing predicted toxicity profiles for selected compounds. Kasuni Karunarathne generated the predictions using ProTox 3.0 and DataWarrior software. The dataset was last updated on June 3, 2026.

TabularExcelProtoxChemical CompoundsToxicity PredictionDatawarrior+1

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Chemistry

Predicted Pharmacokinetic Properties of Selected Compounds

9.5 KB of predicted pharmacokinetic properties for selected compounds, generated using SwissADME. The dataset was authored by Kasuni Karunarathne and is available under a CC-BY-4.0 license. It was last updated on June 3, 2026.

TabularExcelPharmacokineticsDrug DiscoveryCompound PropertiesAdme+1

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Chemistry

Plant Compounds with ADME/T Approval in 3D SDF Format

Three-dimensional SDF files of ADME/T approved plant compounds in PDB format. The dataset is 22.1 KB in size and was last updated on June 3, 2026. It was authored by Kasuni Karunarathne and is licensed under CC-BY-4.0.

GraphZIPAdme TPlant CompoundsChemical StructuresPdb Format+1

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Chemistry

GC-MS Analysis of Tinospora Cordifolia Stem Methanol Extract Compounds

Kasuni Karunarathne compiled a list of compounds identified via GC-MS analysis of a methanol extract from Tinospora cordifolia stems. The dataset is stored in an XLSX file of 21.4 KB and was last updated on June 3, 2026. It is licensed under CC-BY-4.0.

TabularExcelGc Ms AnalysisTinospora CordifoliaPlant ExtractsPhytochemistry+1

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Chemistry

Pharmacokinetic and Toxicity Properties of Catechin Gallate and Bilobetin

Pharmacokinetic and toxicity data for the lead compounds catechin gallate and bilobetin. The dataset is a 9.5 KB Excel file authored by Eitu Dey and last updated on June 3, 2026. It is available under a CC-BY-4.0 license.

TabularExcelLead CompoundsPharmacokineticsPharmacologyToxicity+1

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Chemistry

Lead Compounds Catechin Gallate and Bilobetin for Reovirus σ1 Protein

Two lead compounds, catechin gallate and bilobetin, are identified for the reovirus attachment protein σ1. The dataset includes their names, PubChem CIDs, binding affinity scores, and details of non-bonded interactions. It was uploaded by Eitu Dey to figshare in June 2026.

TabularExcelLead CompoundsProtein InteractionsBinding AffinityComputational ChemistryReovirus+1

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Chemistry

<p>Ranking for <i>In Vitro</i> Validation.</p>

17,967 phytochemicals from the IMPPAT database were screened via consensus molecular docking across seven algorithms, 300-ns molecular dynamics simulations, density functional theory calculations, and ADME profiling. The dataset, created by Neha Sharma and last updated on 2026-04-22, ranks compounds for their potential as direct PD-1 inhibitors, with the lead compound identified as IMPHY004834 (Mahuannin D). It is a 5.5 KB XLS file shared under a CC-BY-4.0 license on figshare.

TabularExcelMolecular DockingNatural productsImmune Checkpoint InhibitorsDrug DiscoveryComputational Chemistry+1

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Chemistry

Comparative DFT Analysis of Candidate Molecules for PD-1 Inhibition

A computational dataset analyzing 17,967 phytochemicals from the IMPPAT database for potential PD-1 inhibition. The work by Neha Sharma employs consensus molecular docking, 300-ns molecular dynamics simulations, and density functional theory calculations. The dataset was last updated on April 22, 2026.

TabularExcelMolecular DockingDensity Functional TheoryDrug DiscoveryComputational Chemistry+1

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