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Facilitating high resolution mass spectrometry data processing for screening of environmental water samples: An evaluation of two deconvolution tools
dc.contributor.author | Bade, Richard | |
dc.contributor.author | Causanilles, Ana | |
dc.contributor.author | Emke, Erik | |
dc.contributor.author | Bijlsma, Lubertus | |
dc.contributor.author | Sancho, Juan V | |
dc.contributor.author | Hernandez, Felix | |
dc.contributor.author | de Voogt, Pim | |
dc.date.accessioned | 2017-02-03T18:36:55Z | |
dc.date.available | 2017-02-03T18:36:55Z | |
dc.date.issued | 2016 | |
dc.identifier.citation | Bade, R., Causanilles, A., Emke, E., Bijlsma, L., Sancho, J. V., Hernandez, F., & de Voogt, P. (2016). Facilitating high resolution mass spectrometry data processing for screening of environmental water samples: an evaluation of two deconvolution tools. Science of The Total Environment, 2016, vol. 569, 434-441. | ca_CA |
dc.identifier.issn | 0048-9697 | |
dc.identifier.uri | http://hdl.handle.net/10234/165847 | |
dc.description.abstract | A screening approach was applied to influent and effluent wastewater samples. After injection in a LC-LTQ-Orbitrap, data analysis was performed using two deconvolution tools, MsXelerator (modules MPeaks and MS Compare) and Sieve 2.1. The outputs were searched incorporating an in-house database of more than 200 pharmaceuticals and illicit drugs or ChemSpider. This hidden target screening approach led to the detection of numerous compounds including the illicit drug cocaine and its metabolite benzoylecgonine and the pharmaceuticals carbamazepine, gemfibrozil and losartan. The compounds found using both approaches were combined, and isotopic pattern and retention time prediction were used to filter out false positives. The remaining potential positives were reanalysed in MS/MS mode and their product ions were compared with literature and/or mass spectral libraries. The inclusion of the chemical database ChemSpider led to the tentative identification of several metabolites, including paraxanthine, theobromine, theophylline and carboxylosartan, as well as the pharmaceutical phenazone. The first three of these compounds are isomers and they were subsequently distinguished based on their product ions and predicted retention times. This work has shown that the use deconvolution tools facilitates non-target screening and enables the identification of a higher number of compounds | ca_CA |
dc.description.sponsorShip | Richard Bade and Ana Causanilles acknowledge the European Union for their Early Stage Researcher (ESR) contracts as part of the EU-International Training Network SEWPROF (Marie Curie- PEOPLE Grant #317205) Part of this work was supported by the COST Action ES1307 “SCORE - Sewage biomarker analysis for community health assessment”. The financial support of Generalitat Valenciana (Prometeo II 2014/023) and of the Spanish Ministry of Economy and Competitiveness (Project ref CTQ2015-65603) is also acknowledged by the authors of University Jaume I. | ca_CA |
dc.format.extent | 26 p. | ca_CA |
dc.format.mimetype | application/pdf | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | Elsevier | ca_CA |
dc.relation.isPartOf | Science of The Total Environment, 2016, vol. 569 | ca_CA |
dc.rights | © 2016 Elsevier B.V. All rights reserved | ca_CA |
dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | * |
dc.subject | Non-target screening | ca_CA |
dc.subject | Peak-picking | ca_CA |
dc.subject | Hidden target screening | ca_CA |
dc.subject | Software | ca_CA |
dc.subject | High resolution mass spectrometry | ca_CA |
dc.subject | Aquatic environment | ca_CA |
dc.title | Facilitating high resolution mass spectrometry data processing for screening of environmental water samples: An evaluation of two deconvolution tools | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | http://dx.doi.org/10.1016/j.scitotenv.2016.06.162 | |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | ca_CA |
dc.relation.publisherVersion | http://www.sciencedirect.com/science/article/pii/S0048969716313365 | ca_CA |
dc.type.version | info:eu-repo/semantics/submittedVersion |
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