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Research article - Peer-reviewed, 2021

Inter-laboratory mass spectrometry dataset based on passive sampling of drinking water for non-target analysis

Schulze, Bastian; van Herwerden, Denice; Allan, Ian; Bijlsma, Lubertus; Etxebarria, Nestor; Hansen, Martin; Merel, Sylvain; Vrana, Branislav; Aalizadeh, Reza; Bajema, Bernard; Dubocq, Florian; Coppola, Gianluca; Fildier, Aurelie; Fialova, Pavla; Frokjaer, Emil; Grabic, Roman; Gago-Ferrero, Pablo; Gravert, Thorsten; Hollender, Juliane; Huynh, Nina;
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Non-target analysis (NTA) employing high-resolution mass spectrometry is a commonly applied approach for the detection of novel chemicals of emerging concern in complex environmental samples. NTA typically results in large and information-rich datasets that require computer aided (ideally automated) strategies for their processing and interpretation. Such strategies do however raise the challenge of reproducibility between and within different processing workflows. An effective strategy to mitigate such problems is the implementation of inter-laboratory studies (ILS) with the aim to evaluate different workflows and agree on harmonized/standardized quality control procedures. Here we present the data generated during such an ILS. This study was organized through the Norman Network and included 21 participants from 11 countries. A set of samples based on the passive sampling of drinking water pre and post treatment was shipped to all the participating laboratories for analysis, using one pre-defined method and one locally (i.e. in-house) developed method. The data generated represents a valuable resource (i.e. benchmark) for future developments of algorithms and workflows for NTA experiments.

Published in

Scientific Data
2021, volume: 8, number: 1, article number: 223

Authors' information

Schulze, Bastian
University of Queensland
van Herwerden, Denice
University of Amsterdam
Allan, Ian
Norwegian Institute for Water Research (NIVA)
Bijlsma, Lubertus
Universitat Jaume I
Etxebarria, Nestor
University of Basque Country
Hansen, Martin
Aarhus University
Merel, Sylvain
Vrana, Branislav
Masaryk University Brno
Aalizadeh, Reza
National and Kapodistrian University of Athens
Bajema, Bernard
Vitens NV
Dubocq, Florian
Orebro University
Coppola, Gianluca
Eurolab Srl
Fildier, Aurelie
Universite Claude Bernard Lyon 1
Fialova, Pavla
Masaryk University Brno
Frokjaer, Emil
Aarhus University
Grabic, Roman
University of South Bohemia Ceske Budejovice
Gago-Ferrero, Pablo
Institut Catala de Recerca de l'Aigua (ICRA)
Gravert, Thorsten
Aarhus University
Hollender, Juliane
Swiss Federal Institute of Aquatic Science and Technology (EAWAG)
Huynh, Nina
Universite Paris-Est-Creteil-Val-de-Marne (UPEC)
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Sustainable Development Goals

SDG6 Clean water

UKÄ Subject classification

Environmental Sciences

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