Data Collections for Chemical Modelling

This resource theme offers access to carefully curated data collections from diverse sources, as well as data exemplars developed through case studies. These exemplars explore innovative methods to enhance data capture, improve quality, facilitate sharing, and revive legacy data in meaningful ways. Our goal is to create, store, and manage robust data collections in the physical sciences, ensuring they are easily accessible to researchers. By simplifying data discovery and reuse, we promote broader utilisation and accelerate scientific advancements.

Landing Page

psdi-datasets github repository

You can see the resources that are part of this resource theme below.

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Showing 3 of 3 resources

Data Sources

Critical Micelle Concentration (CMC) Data Collection

This dataset is derived from the National Institute of Standards and Technology (NIST) publication, "Critical Micelle Concentrations of Aqueous Surfactant Systems" (http://doi.org/10.6028/NBS.NSRDS.36). The data was extracted using the AI-driven Data Revival service (http://www.data-revival.com/), then manually enhanced by adding SMILES strings, and finally reprocessed by Data Revival to be fully converted into a machine-readable format for improved accessibility and interoperability.

Physical Chemistry Properties Data Collection

This collection of datasets focuses on solubility-related information, including boiling points, Henry's law constants, LogS, melting points, and mole fractions. The Physical Chemistry Properties Data Collection provides carefully curated and standardized data on key chemical properties, empowering researchers to effectively model, analyze, and drive innovation in the field of physical chemistry. This dataset collection is available for download from a Github repository as zipped csv files.

Physical Chemistry Properties Data Sets (PChProp)

These datasets focus on solubility-related information, including boiling points, Henry's law constants, LogS, melting points, and mole fractions. The Physical Chemistry Properties Data Collection provides carefully curated and standardized data on key chemical properties, empowering researchers to effectively model, analyze, and drive innovation in the field of physical chemistry.

Creators

Jeremy G. Frey, Samantha Pearman-Kanza, Joshua Cheung, Joanna Grundy, Samuel Munday, Ashley Unitt, Thomas Allam & Matthew Partridge

Keywords and Subjects

PSDI-pathfinder

solubility

boiling points

henrys law constants

LogS

melting points

mole fractions

critical micelle concentration

electronic supplementary information

second harmonic generation

data processing

chemical sciences

physical chemistry

What We Provide