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

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

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Abstract

In 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 creening 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 andmethods 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 ofmore spectra from standard substances into (openly accessible) databases.

Original languageEnglish
Pages (from-to)6237-6255
Number of pages19
JournalAnalytical and Bioanalytical Chemistry
Volume407
Issue number21
DOIs
Publication statusPublished - Aug 1 2015

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Keywords

  • GC-MS
  • High resolution mass spectrometry
  • LC-MS
  • Non-target screening
  • Surface water
  • Suspect screening

ASJC Scopus subject areas

  • Analytical Chemistry
  • Biochemistry

Cite this

Schymanski, E. L., Singer, H. P., Slobodnik, J., Ipolyi, I. M., Oswald, P., Krauss, M., Schulze, T., Haglund, P., Letzel, T., Grosse, S., Thomaidis, N. S., Bletsou, A., Zwiener, C., Ibáñez, M., Portolés, T., De Boer, R., Reid, M. J., Onghena, M., Kunkel, U., ... Hollender, J. (2015). Non-target screening with high-resolution mass spectrometry: Critical review using a collaborative trial on water analysis. Analytical and Bioanalytical Chemistry, 407(21), 6237-6255. https://doi.org/10.1007/s00216-015-8681-7