{"title":"Browsing FAIR Transformation Product Information with FAIR-TPs","authors":"Bashir Mayahi, Emma H. Palm, Emma L. Schymanski","doi":"10.1021/acsenvironau.5c00314","DOIUrl":null,"url":null,"abstract":"<p>Considering transformation products (TPs) in environmental\r\nstudies\r\nremains a huge challenge for scientists, from identification in samples\r\nvia mass spectrometry to inclusion in chemical regulation. This article\r\nintroduces FAIR-TPs, a Web site to browse openly available TP data\r\ncollated from literature sources. The data is sourced from several\r\ncommunity-contributed environmental data sets on the NORMAN Suspect\r\nList Exchange (NORMAN-SLE), plus a data set from ChEMBL available\r\nthrough PubChem, with links to templates and contact details to encourage\r\nfurther community contributions. The data are compiled regularly using\r\nan open source workflow, archived and versioned on Zenodo under a\r\nCC-BY license, then processed and displayed on FAIR-TPs. FAIR-TPs\r\ncurrently contains 11,190 reactions involving 9,435 compounds from\r\n11 sources, covering human and environmental transformations through\r\nto high energy water treatment reactions. A graph-based representation\r\nof the transformations (compounds as nodes and reactions as edges)\r\nis stored in a Neo4j database as a Directed Graph and made publicly\r\naccessible online through a Django Web Application. Users can retrieve\r\nthe shortest directed pathways between predecessors (parents) and\r\nsuccessors (transformation products/metabolites), search by SMARTS\r\nsubstructures, or explore local reaction neighborhood data on individual\r\ncompounds. Interactive network visualizations provide ways for users\r\nto view multistep transformations in a smooth, user-friendly interface,\r\nwhile exploring transformation pathways. The compound/reaction metadata\r\nprovide links to further information about the chemicals and data\r\nsources. Key statistics, including number of reactions/compounds,\r\ntop compounds, reaction types, and mass differences are summarized\r\nfrom the current data set. FAIR-TPs is designed to be a public resource\r\nto support suspect and nontarget screening workflows, helping scientists\r\nidentify data gaps and interpret complex transformation reactions.\r\nThe FAIR-TPs website is openly available at https://fairtps.lcsb.uni.lu.</p>","PeriodicalId":29801,"journal":{"name":"ACS Environmental Au","volume":"6 3","pages":"513–522"},"PeriodicalIF":9.6000,"publicationDate":"2026-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Environmental Au","FirstCategoryId":"1085","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acsenvironau.5c00314","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2026/3/6 0:00:00","PubModel":"Epub","JCR":"Q1","JCRName":"ENGINEERING, ENVIRONMENTAL","Score":null,"Total":0}
引用次数: 0
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.
期刊介绍：
ACS Environmental Au is an open access journal which publishes experimental research and theoretical results in all aspects of environmental science and technology both pure and applied. Short letters comprehensive articles reviews and perspectives are welcome in the following areas:Alternative EnergyAnthropogenic Impacts on Atmosphere Soil or WaterBiogeochemical CyclingBiomass or Wastes as ResourcesContaminants in Aquatic and Terrestrial EnvironmentsEnvironmental Data ScienceEcotoxicology and Public HealthEnergy and ClimateEnvironmental Modeling Processes and Measurement Methods and TechnologiesEnvironmental Nanotechnology and BiotechnologyGreen ChemistryGreen Manufacturing and EngineeringRisk assessment Regulatory Frameworks and Life-Cycle AssessmentsTreatment and Resource Recovery and Waste Management
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