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Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis

Schymanski, Emma ; Singer, Heinz ; Slobodnik, Jaroslav ; Ipolyi, Ildiko ; Oswald, Peter ; Krauss, Martin ; Schulze, Tobias ; Haglund, Peter ; Letzel, Thomas ; Grosse, Sylvia ; Thomaidis, Nikolaos ; Bletsou, Anna ; Zwiener, Christian ; Ibáñez, María ; Portolés, Tania ; de Boer, Ronald ; Reid, Malcolm ; Onghena, Matthias ; Kunkel, Uwe ; Schulz, Wolfgang ; Guillon, Amélie ; Noyon, Naïke ; Leroy, Gaëla ; Bados, Philippe ; Bogialli, Sara ; Stipaničev, Draženka ; Rostkowski, Pawel ; Hollender, Juliane

In: Analytical and Bioanalytical Chemistry, 2015, vol. 407, no. 21, p. 6237-6255

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    Title
    • Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis
    Author
    • Schymanski, Emma. Eawag: Swiss Federal Institute for Aquatic Science and Technology, Überlandstrasse 133, 8600, Dübendorf, Switzerland
    • Singer, Heinz. Eawag: Swiss Federal Institute for Aquatic Science and Technology, Überlandstrasse 133, 8600, Dübendorf, Switzerland
    • Slobodnik, Jaroslav. Environmental Institute, s.r.o., Okružná 784/42, 972 41, Koš, Slovak Republic
    • Ipolyi, Ildiko. Environmental Institute, s.r.o., Okružná 784/42, 972 41, Koš, Slovak Republic
    • Oswald, Peter. Environmental Institute, s.r.o., Okružná 784/42, 972 41, Koš, Slovak Republic
    • Krauss, Martin. Helmholtz Centre for Environmental Research - UFZ, Permoserstraße 15, 04318, Leipzig, Germany
    • Schulze, Tobias. Helmholtz Centre for Environmental Research - UFZ, Permoserstraße 15, 04318, Leipzig, Germany
    • Haglund, Peter. Umeå University, Linnaeus väg 6, 90187, Umeå, Sweden
    • Letzel, Thomas. Chair of Urban Water Systems Engineering, Technische Universität München, Am Coulombwall 8, 85748, Garching, Germany
    • Grosse, Sylvia. Chair of Urban Water Systems Engineering, Technische Universität München, Am Coulombwall 8, 85748, Garching, Germany
    • Thomaidis, Nikolaos. Department of Chemistry, University of Athens, Panepistimiopolis Zografou, 157 71, Athens, Greece
    • Bletsou, Anna. Department of Chemistry, University of Athens, Panepistimiopolis Zografou, 157 71, Athens, Greece
    • Zwiener, Christian. Environmental Analytical Chemistry, Eberhard Karls University of Tübingen, Hoelderlinstr. 12, 72074, Tübingen, Germany
    • Ibáñez, María. Research Institute for Pesticides and Water, University Jaume I, Avda. Sos Baynat s/n, 12071, Castellón de la Plana, Spain
    • Portolés, Tania. Research Institute for Pesticides and Water, University Jaume I, Avda. Sos Baynat s/n, 12071, Castellón de la Plana, Spain
    • de Boer, Ronald. Ministry of Infrastructure and the Environment (Rijkswaterstaat), Zuiderwagenplein 2, 8224 AD, Lelystad, Netherlands
    • Reid, Malcolm. Norwegian Institute for Water Research (NIVA), Gaustadalleen 21, 0349, Oslo, Norway
    • Onghena, Matthias. Toxicological Center, University of Antwerp, Universiteitsplein 1, 2610, Wilrijk, Antwerpen, Belgium
    • Kunkel, Uwe. German Federal Institute of Hydrology (BfG), Am Mainzer Tor 1, 56068, Koblenz, Germany
    • Schulz, Wolfgang. Betriebs- und Forschungslaboratorium, Zweckverband Landeswasserversorgung, Am Spitzigen Berg 1, 89129, Langenau, Germany
    • Guillon, Amélie. Suez Environnement CIRSEE, 38 rue du président Wilson, 78230, Le Pecq, France
    • Noyon, Naïke. Suez Environnement CIRSEE, 38 rue du président Wilson, 78230, Le Pecq, France
    • Leroy, Gaëla. Veolia Research and Innovation (VERI), 1 Place de Turenne, 94 417, Saint Maurice Cedex, France
    • Bados, Philippe. UR MALY Freshwater Systems, Ecology and Pollutions, Irstea, Centre de Lyon-Villeurbanne, 5 rue de la Doua-CS 70077, 69626, Villeurbanne Cedex, France
    • Bogialli, Sara. Department of Chemical Sciences, University of Padua, Via Marzolo, 1, 35131, Padova, Italy
    • Stipaničev, Draženka. Croatian Waters, Ulica grada Vukovara 220, 10000, Zagreb, Croatia
    • Rostkowski, Pawel. NILU - Norwegian Institute for Air Research, Instituttveien 18, 2007, Kjeller, Norway
    • Hollender, Juliane. Eawag: Swiss Federal Institute for Aquatic Science and Technology, Überlandstrasse 133, 8600, Dübendorf, Switzerland
    Document Type
    • Postprint
    Language
    • English
    Published in
    • Analytical and Bioanalytical Chemistry, 2015, vol. 407, no. 21, p. 6237-6255. Springer Berlin Heidelberg
    Other Version
    OAI-PMH Identifier
    • oai:doc.rero.ch:331103
    Summary
    In this article, a dataset from a collaborative non-target 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 massspectrometry detection. This article focuses mainly on the use of highresolution 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 highresolution data with target and suspect-screening approaches, some participants proposed tentative non-target identifications. This comprehensive dataset revealed that non-target analytical techniques are already substantially harmonised between the participants, but the data processing remains time-consuming. Although the objective of a "fully-automated identification workflow” remains elusive in the short term, important steps in this direction have been taken, exemplified by the growing popularity of suspectscreening 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. Graphical Abstract Matrix of identification approach versus identification confidence