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dc.contributor.authorSchymanski, Emma L.
dc.contributor.authorSinger, Heinz P.
dc.contributor.authorSlobodnik, Jaroslav
dc.contributor.authorIpolyi, Ildiko M.
dc.contributor.authorOswald, Peter
dc.contributor.authorKrauss, Martin
dc.contributor.authorSchulze, Tobias
dc.contributor.authorHaglund, Peter
dc.contributor.authorLetzel, Thomas
dc.contributor.authorGrosse, Sylvia
dc.contributor.authorThomaidis, Nikolaos
dc.contributor.authorBletsou, Anna
dc.contributor.authorZwiener, Christian
dc.contributor.authorIbáñez Martínez, María
dc.contributor.authorPortolés Nicolau, Tania
dc.contributor.authorBoer, Ronald de
dc.contributor.authorReid, Malcolm
dc.contributor.authorOnghena, Matthias
dc.contributor.authorKunkel, Uwe
dc.contributor.authorSchulz, Wolfgang
dc.contributor.authorGuillon, Amélie
dc.contributor.authorNoyon, Naïke
dc.contributor.authorLeroy, Gaëla
dc.contributor.authorBados, Philippe
dc.contributor.authorBogialli, Sara
dc.contributor.authorStipaničev, Draženka
dc.contributor.authorRostkowski, Pawel
dc.contributor.authorHollender, Juliane
dc.date.accessioned2016-02-03T08:35:03Z
dc.date.available2016-02-03T08:35:03Z
dc.date.issued2015-05
dc.identifier.citationSCHYMANSKI, Emma L., et al. Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis. Analytical and bioanalytical chemistry, 2015, vol. 407, no 21, p. 6237-6255ca_CA
dc.identifier.issn1618-2642
dc.identifier.issn1618-2650
dc.identifier.urihttp://hdl.handle.net/10234/147867
dc.description.abstractIn this article, a dataset from a collaborative nontarget screening trial organised by the NORMAN Association is used to review the state-of-the-art and discuss future perspectives of non-target screening using high-resolution mass spectrometry in water analysis. A total of 18 institutes from 12 European countries analysed an extract of the same water sample collected from the River Danube with either one or both of liquid and gas chromatography coupled with mass spectrometry detection. This article focuses mainly on the use of high resolution screening techniques with target, suspect, and non-target workflows to identify substances in environmental samples. Specific examples are given to emphasise major challenges including isobaric and co-eluting substances, dependence on target and suspect lists, formula assignment, the use of retention information, and the confidence of identification. Approaches and methods applicable to unit resolution data are also discussed. Although most substances were identified using high resolution data with target and suspect-screening approaches, some participants proposed tentative non-target identifications. This comprehensive dataset revealed that nontarget analytical techniques are already substantially harmonised between the participants, but the data processing remains time-consuming. Although the objective of a Bfullyautomated identification workflow^ remains elusive in the short term, important steps in this direction have been taken, exemplified by the growing popularity of suspect screening approaches. Major recommendations to improve non-target screening include better integration and connection of desired features into software packages, the exchange of target and suspect lists, and the contribution of more spectra from standard substances into (openly accessible) databases.ca_CA
dc.description.sponsorShipThis work was supported in part by the SOLUTIONS project, which received funding from the European Union’s Seventh Framework Programme for research, technological development and demonstration under Grant Agreement No. 603437.ca_CA
dc.format.extent19 p.ca_CA
dc.format.mimetypeapplication/pdfca_CA
dc.language.isoengca_CA
dc.publisherSpringer Verlagca_CA
dc.relation.isPartOfAnalytical and bioanalytical chemistry (2015) 407:6237–6255ca_CA
dc.rights© Springer-Verlagca_CA
dc.subjectnon-target screeningca_CA
dc.subjecthigh resolution mass spectrometryca_CA
dc.subjectLC–MSca_CA
dc.subjectGC–MSca_CA
dc.subjectsurface waterca_CA
dc.subjectsuspect screeningca_CA
dc.titleNon-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysisca_CA
dc.typeinfo:eu-repo/semantics/articleca_CA
dc.identifier.doihttp://dx.doi.org/10.1007/s00216-015-8681-7
dc.rights.accessRightsinfo:eu-repo/semantics/openAccessca_CA
dc.relation.publisherVersionhttp://link.springer.com/article/10.1007%2Fs00216-015-8681-7ca_CA


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