PubChemLite

PubChemLite provides a dynamic collection of chemicals for environmental, metabolomics, and exposomics research, enhanced with supporting information and predicted collision cross section (CCS) values.

Key Features:

• Curated Chemical Collection: The PubChemLite for Exposomics collection is compiled from ten annotation categories within PubChem.
• Enhanced Annotations: The collection includes patent, literature and annotation counts, predicted partition coefficient (logP) values, and predicted CCS values using CCSbase.
• Versioned Releases: Monthly versions are archived on Zenodo under a CC-BY license, supporting reproducible research.
• Historical Trend Data: The collection includes historical trends of patent and literature data for browsing.
• Open Data and Code: The data and code behind the tool are openly available.

Scientific Applications:

• Nontarget High Resolution Mass Spectrometry Interpretation: PubChemLite assists researchers in interpreting candidate hits from NT-HRMS methods in environmental and exposomics studies by providing relevance-filtered chemicals with supporting information.
• Environmental Research: The tool supports the identification of relevant chemicals in environmental studies from vast chemical databases.
• Exposomics Research: The collection enables researchers to find chemicals relevant to exposomics studies.
• Metabolomics Research: The tool provides chemical collections applicable to metabolomics research.

Methodology:

Chemicals are compiled from ten annotation categories within PubChem. CCS values are predicted using CCSbase. Predicted logP values are included. Monthly versions are generated and archived.