Summary
This article documents a collaborative, open-science initiative to curate and enhance PubChemLite for Exposomics—a filtered collection of environmentally-relevant chemicals from the larger PubChem database. By integrating predicted collision cross section values, partition coefficients, and bibliometric metadata, the resource aims to assist researchers in reducing false positives when interpreting nontarget high-resolution mass spectrometry data in environmental and metabolomic studies. The collection is made freely available with historical tracking, supporting reproducible research in chemical characterisation and environmental health exposure assessment.
UK applicability
The resource is internationally accessible and directly applicable to UK environmental monitoring and exposomics research. UK-based researchers using high-resolution mass spectrometry for contaminant and environmental health studies can leverage this open-access tool to improve chemical identification accuracy regardless of geographic origin of the data.
Key measures
Predicted and experimental collision cross section (CCS) values; predicted partition coefficient (logP) values; patent counts; literature annotation counts; chemical relevance classification across ten PubChem annotation categories
Outcomes reported
The study describes development and curation of PubChemLite for Exposomics, a curated chemical database enhanced with collision cross section (CCS) values, partition coefficients, and patent/literature metadata to support nontarget high-resolution mass spectrometry analysis. The resource includes monthly-versioned, openly-archived collections designed to reduce false-positive chemical identifications in environmental and exposomics research.
Topic tags
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