OPEs-ID : A software for non-targeted screening of organophosphate esters based on liquid chromatography-high-resolution mass spectrometry
Copyright © 2023 Elsevier B.V. All rights reserved..
Organophosphate esters (OPEs) are widely used as flame retardants and plasticizers, presenting a potential threat to the environment and human health. To date, no automatic software exists for the nontargeted screening of OPEs. In this study, OPEs-ID, a user-friendly software, was developed for the identification of OPEs using liquid chromatography-high-resolution mass spectrometry. The main workflow of OPEs-ID included fragments-dependent precursor ion screening, elemental composition determination, extracted ion chromatograms (EIC) comparison, and molecular structure identification via MetFrag strategy. A mixture of 17 OPE standards was identified with an identification rate of 100% by OPEs-ID. OPEs-ID demonstrated a rate of 94.1% for correctly ranking within the top 1 candidate in a local database (41.2% in PubChem) for the 17 OPE standards, which remarkably improved the identification when compared to conventional in silico fragmentation algorithms. Using a pooled airborne fine particle sample (PM2.5), OPEs-ID could automatically retrieve 22 valid molecules with structure candidates. The detection frequencies of 9 newly identified OPEs were between 13% and 100% in the 32 PM2.5 samples. Their semi-quantification concentrations were comparable to those of some traditional OPEs. Overall, OPEs-ID offers a powerful tool to significantly enrich our understanding of the OPEs present in the environment.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2024 |
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| Erschienen: |
2024 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:465 |
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| Enthalten in: |
Journal of hazardous materials - 465(2024) vom: 05. Feb., Seite 133275 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Xiong, Yinran [VerfasserIn] |
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| Links: |
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| Themen: |
Fragments-dependent screening |
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| Anmerkungen: |
Date Revised 07.02.2024 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1016/j.jhazmat.2023.133275 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM366484591 |
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| 520 | |a Copyright © 2023 Elsevier B.V. All rights reserved. | ||
| 520 | |a Organophosphate esters (OPEs) are widely used as flame retardants and plasticizers, presenting a potential threat to the environment and human health. To date, no automatic software exists for the nontargeted screening of OPEs. In this study, OPEs-ID, a user-friendly software, was developed for the identification of OPEs using liquid chromatography-high-resolution mass spectrometry. The main workflow of OPEs-ID included fragments-dependent precursor ion screening, elemental composition determination, extracted ion chromatograms (EIC) comparison, and molecular structure identification via MetFrag strategy. A mixture of 17 OPE standards was identified with an identification rate of 100% by OPEs-ID. OPEs-ID demonstrated a rate of 94.1% for correctly ranking within the top 1 candidate in a local database (41.2% in PubChem) for the 17 OPE standards, which remarkably improved the identification when compared to conventional in silico fragmentation algorithms. Using a pooled airborne fine particle sample (PM2.5), OPEs-ID could automatically retrieve 22 valid molecules with structure candidates. The detection frequencies of 9 newly identified OPEs were between 13% and 100% in the 32 PM2.5 samples. Their semi-quantification concentrations were comparable to those of some traditional OPEs. Overall, OPEs-ID offers a powerful tool to significantly enrich our understanding of the OPEs present in the environment | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Fragments-dependent screening | |
| 650 | 4 | |a In silico fragmentation | |
| 650 | 4 | |a Isotopic pattern matching | |
| 650 | 4 | |a LC-HRMS | |
| 650 | 4 | |a Organophosphate esters (OPEs) | |
| 700 | 1 | |a Liu, Jinyue |e verfasserin |4 aut | |
| 700 | 1 | |a Yu, Jing |e verfasserin |4 aut | |
| 700 | 1 | |a Chen, Da |e verfasserin |4 aut | |
| 700 | 1 | |a Li, Tiantian |e verfasserin |4 aut | |
| 700 | 1 | |a Zhou, Fengli |e verfasserin |4 aut | |
| 700 | 1 | |a Wu, Ting |e verfasserin |4 aut | |
| 700 | 1 | |a Liu, Xiaotu |e verfasserin |4 aut | |
| 700 | 1 | |a Du, Yiping |e verfasserin |4 aut | |
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