Browsing FAIR Transformation Product Information with FAIR-TPs

Abstract

Considering transformation products (TPs) in environmental studies remains a huge challenge for scientists, from identification in samples via mass spectrometry to inclusion in chemical regulation. This article introduces FAIR-TPs, a Web site to browse openly available TP data collated from literature sources. The data is sourced from several community-contributed environmental data sets on the NORMAN Suspect List Exchange (NORMAN-SLE), plus a data set from ChEMBL available through PubChem, with links to templates and contact details to encourage further community contributions. The data are compiled regularly using an open source workflow, archived and versioned on Zenodo under a CC-BY license, then processed and displayed on FAIR-TPs. FAIR-TPs currently contains 11,190 reactions involving 9,435 compounds from 11 sources, covering human and environmental transformations through to high energy water treatment reactions. A graph-based representation of the transformations (compounds as nodes and reactions as edges) is stored in a Neo4j database as a Directed Graph and made publicly accessible online through a Django Web Application. Users can retrieve the shortest directed pathways between predecessors (parents) and successors (transformation products/metabolites), search by SMARTS substructures, or explore local reaction neighborhood data on individual compounds. Interactive network visualizations provide ways for users to view multistep transformations in a smooth, user-friendly interface, while exploring transformation pathways. The compound/reaction metadata provide links to further information about the chemicals and data sources. Key statistics, including number of reactions/compounds, top compounds, reaction types, and mass differences are summarized from the current data set. FAIR-TPs is designed to be a public resource to support suspect and nontarget screening workflows, helping scientists identify data gaps and interpret complex transformation reactions. The FAIR-TPs website is openly available at https://fairtps.lcsb.uni.lu.