Wide-scope target screening of >2000 emerging contaminants in wastewater samples with UPLC-Q-ToF-HRMS/MS and smart evaluation of its performance through the validation of 195 selected representative analytes
dc.contributor.author
dc.date.accessioned
2020-09-01T11:32:29Z
dc.date.available
2020-09-01T11:32:29Z
dc.date.issued
2020-04-05
dc.identifier.issn
0304-3894
dc.identifier.uri
dc.description.abstract
This study presents the development and validation of a comprehensive quantitative target methodology for the analysis of 2316 emerging pollutants in water based on Ultra-Performance Liquid Chromatography Quadrupole-Time-Of-Flight Mass Spectrometry (UPLC-Q-ToF-HRMS/MS). Target compounds include pesticides, pharmaceuticals, drugs of abuse, industrial chemicals, doping compounds, surfactants and transformation products, among others. The method was validated for 195 analytes, chosen to be representative of the chemical space of the target list, enabling the assessment of the performance of the method. The method involves a generic sample preparation based on mixed mode solid phase extraction, a UPLC-QTOF-MS/MS screening method using Data Independent Acquisition (DIA) mode, which provides MS and MS/MS spectra simultaneously and an elaborate strong post-acquisition evaluation of the data. The processing method was optimized to provide a successful identification rate >95 % and to minimize the number of false positive results (< 5 %). Decision limit (CCα) and detection capability (CCβ) were also introduced in the validation scheme to provide more realistic metrics on the performance of a HRMS-based wide-scope screening method. A new system of identification points (IPs) based on the one described in the Commission Decision 2002/657/EC was applied to communicate the confidence level in the identification of the analytes. This system considers retention time, mass accuracy, isotopic fit and fragmentation; taking full advantage of the capacities of the HRMS instruments. Finally, 398 contaminants were detected and quantified in real wastewater
dc.description.sponsorship
This project was implemented under the Operational Program
“Education and Lifelong Learning” and funded by the European Union
(European Social Fund) and Greek National Resources – ARISTEIA 624
(TREMEPOL project). Pablo Gago-Ferrero acknowledges the European
Union’s Horizon 2020 research and innovation programme under the
Marie Skłodowska-Curie grant agreement Smart-Workflow No 747698
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
dc.relation.isformatof
Reproducció digital del document publicat a: https://doi.org/10.1016/j.jhazmat.2019.121712Get
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Journal of Hazardous Materials, 2020, vol. 387, art. núm. 121712
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Articles publicats (ICRA)
dc.rights
Attribution-NonCommercial-NoDerivatives 4.0 International
dc.rights.uri
dc.subject
dc.title
Wide-scope target screening of >2000 emerging contaminants in wastewater samples with UPLC-Q-ToF-HRMS/MS and smart evaluation of its performance through the validation of 195 selected representative analytes
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.relation.projectID
info:eu-repo/grantAgreement/EC/H2020/747698/EU/Development of a smart workflow based on high resolution mass spectrometry for the assessment of the performance of wastewater treatment technologies/SMART-WORKFLOW
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.type.peerreviewed
peer-reviewed
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dc.relation.ProjectAcronym