Non-target screening with high-resolution mass spectrometry: Critical review using a collaborative trial on water analysis
| Autor: | Martin Krauss, Nikolaos S. Thomaidis, Ildikó Ipolyi, Pawel Rostkowski, Heinz Singer, Peter Oswald, Juliane Hollender, María Ibáñez, S. Grosse, Malcolm J. Reid, Tania Portolés, Ronald de Boer, Matthias Onghena, N. Noyon, Philippe Bados, W. Schulz, Christian Zwiener, Emma L. Schymanski, Draženka Stipaničev, Tobias Schulze, Uwe Kunkel, Gaëla Leroy, Anna A. Bletsou, Amélie Guillon, Thomas Letzel, Jaroslav Slobodnik, Sara Bogialli, Peter Haglund |
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| Přispěvatelé: | Swiss Federal Insitute of Aquatic Science and Technology [Dübendorf] (EAWAG), ENVIRONMENTAL INSTITUTE SVK, Partenaires IRSTEA, Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA)-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA), HELMHOLTZ CENTRE FOR ENVIRONMENTAL RESEARCH DEU, UMEA UNIVERSITY SWE, URBAN WATER SYSTEMS ENGINEERING DEU, DEPARTMENT OF CHEMISTRY UNIVERSITY OF ATHENS GRC, ENVIRONMENTAL ANALYTICAL CHEMISTRY EBERHARD KARLS UNIVERSITY OF TUBINGEN DEU, RESEARCH INSTITUTE FOR PESTICIDES AND WATER UNIVERSITY JAUME I ESP, MINISTRY OF INFRASTRUCTURE AND THE ENVIRONMENT NLD, Norwegian Institute for Water Research (NIVA), Toxicological Center, University of Antwerp (UA)-Partenaires IRSTEA, GERMAN FEDERAL INSTITUTE OF HYDROLOGY DEU, BETRIEBS UND FORSCHUNGSLABORATORIUM DEU, SUEZ ENVIRONNEMENT (FRANCE), Veolia Environnement (FRANCE), Milieux aquatiques, écologie et pollutions (UR MALY), Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA), DEPARTMENT OF CHEMICAL SCIENCES UNIVERSITY OF PADUA ITA, CROATIAN WATERS ZAGREB HRV, NILU NORWEGIAN INSTITUTE FOR AIR RESEARCH NOR, INSTITUTE OF BIOGEOCHEMISTRY AND POLLUTANT DYNAMICS ZURICH CHE |
| Jazyk: | angličtina |
| Rok vydání: | 2015 |
| Předmět: |
Chromatography
Gas Computer science Non-target screening High resolution mass spectrometry LC–MS GC–MS Suspect screening Surface water Unit resolution Medical laboratory suspect screening Biochemistry Mass Spectrometry Analytical Chemistry Non target non-target screening LC–MS GC–MS Biology Data processing Chromatography business.industry surface water Water Data science Water sample Chemistry Identification (information) Workflow high resolution mass spectrometry [SDE]Environmental Sciences Suspect business Chromatography Liquid |
| Zdroj: | Analytical and Bioanalytical Chemistry, 407 (21) Analytical and Bioanalytical Chemistry Analytical and Bioanalytical Chemistry, Springer Verlag, 2015, 407 (21), pp.6237-6255. ⟨10.1007/s00216-015-8681-7⟩ Repositori Universitat Jaume I Universitat Jaume I Analytical and bioanalytical chemistry |
| ISSN: | 1618-2650 1618-2642 |
| DOI: | 10.3929/ethz-b-000101217 |
| Popis: | 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 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 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 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. Analytical and Bioanalytical Chemistry, 407 (21) ISSN:1618-2650 ISSN:1618-2642 |
| Databáze: | OpenAIRE |
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