Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/162439
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dc.contributor.authorLiu, Minen_US
dc.contributor.authorJiang, Jieen_US
dc.contributor.authorZheng, Jieen_US
dc.contributor.authorHuan, Taoen_US
dc.contributor.authorGao, Beien_US
dc.contributor.authorFei, Xunchangen_US
dc.contributor.authorWang, Yulanen_US
dc.contributor.authorFang, Mingliangen_US
dc.date.accessioned2022-10-19T02:36:03Z-
dc.date.available2022-10-19T02:36:03Z-
dc.date.issued2021-
dc.identifier.citationLiu, M., Jiang, J., Zheng, J., Huan, T., Gao, B., Fei, X., Wang, Y. & Fang, M. (2021). RTP: One effective platform to probe reactive compound transformation products and its applications for a reactive plasticizer BADGE. Environmental Science and Technology, 55(23), 16034-16043. https://dx.doi.org/10.1021/acs.est.1c05262en_US
dc.identifier.issn0013-936Xen_US
dc.identifier.urihttps://hdl.handle.net/10356/162439-
dc.description.abstractReactive compounds, such as covalent toxicants/drugs, have their ubiquitous occurrences and are known to react with protein or DNA in human beings, but their reactions with endogenous metabolites are rarely understood. Currently, a viable platform is demanded for discovering their reaction products since their efficacy/toxicity may be altered after the reaction. We aim to develop a platform for identifying unknown abiotic or biotransformation products for these reactive compounds. Based on stable isotope-labeling (SIL) metabolomics, we have developed a novel and robust analytical platform, reactive compound transformation profiler (RTP), which can automatically analyze preannotated high-resolution mass spectrometry (LC-HRMS) data sets and uncover probable transformation products. Generally, RTP consists of four complementary steps: (1) selecting peak pairs of light and heavy-labeled products, (2) defining the "core structure mass" for possible reaction search, (3) constructing an endogenous metabolite reaction database, and (4) developing algorithms to propose the potential transformation products by searching against the database with a single-/multiple-site reaction. Its performance was validated using the reactive plasticizer bisphenol A diglycidyl ether (BADGE) in several sample matrices. This platform enabled the identification of novel transformation products while also demonstrating its capacity to filter out the false-positive signals and provide product annotation. The RTP is freely accessible at https://github.com/FangLabNTU/Reactive-Compound-Transformation-Profiler-RTP-.en_US
dc.description.sponsorshipMinistry of Education (MOE)en_US
dc.description.sponsorshipNational Environmental Agency (NEA)en_US
dc.language.isoenen_US
dc.relation04SBS000714N025en_US
dc.relation04MNP000567C120EOM01en_US
dc.relation.ispartofEnvironmental Science and Technologyen_US
dc.rights© 2021 American Chemical Society. All rights reserved.en_US
dc.subjectEngineering::Environmental engineeringen_US
dc.titleRTP: One effective platform to probe reactive compound transformation products and its applications for a reactive plasticizer BADGEen_US
dc.typeJournal Articleen
dc.contributor.schoolSchool of Civil and Environmental Engineeringen_US
dc.contributor.schoolSchool of Computer Science and Engineeringen_US
dc.contributor.schoolLee Kong Chian School of Medicine (LKCMedicine)en_US
dc.contributor.researchSingapore Phenome Centreen_US
dc.contributor.researchNanyang Environment and Water Research Instituteen_US
dc.identifier.doi10.1021/acs.est.1c05262-
dc.identifier.pmid34788994-
dc.identifier.scopus2-s2.0-85120002661-
dc.identifier.issue23en_US
dc.identifier.volume55en_US
dc.identifier.spage16034en_US
dc.identifier.epage16043en_US
dc.subject.keywordsStable Isotope-Labeling Metabolomicsen_US
dc.subject.keywordsTransformation Productsen_US
dc.description.acknowledgementThis work was funded by the Singapore National Environmental Agency (Grant No. 04SBS000714N025) and MOE Tier 1 (04MNP000567C120EOM01).en_US
item.grantfulltextnone-
item.fulltextNo Fulltext-
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