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

Bastian Schulze 1 Denice van Herwerden 2 Ian Allan 3 Lubertus Bijlsma 4 Nestor Etxebarria 5 Martin Hansen 6 Sylvain Merel 7 Branislav Vrana 8 Reza Aalizadeh 9 Bernard Bajema 10 Florian Dubocq 11 Gianluca Coppola 12 Aurélie Fildier 13 Pavla Fialová 8 Emil Frøkjær 6 Roman Grabic 14 Pablo Gago-Ferrero 15 Thorsten Gravert 6 Juliane Hollender 16 Nina Huynh 17 Griet Jacobs 18 Tim Jonkers 19 Sarit Kaserzon 1 Marja Lamoree 19 Julien Le Roux 20 Teresa Mairinger 16, 21 Christelle Margoum 7 Giuseppe Mascolo 22 Emmanuelle Mebold 23, 17 Frank Menger 24 Cecile Miege 7 Jeroen Meijer 19 R. Moilleron 20 Sapia Murgolo 22 Massimo Peruzzo 13 Martijn Pijnappels 25 Malcolm Reid Claudio Roscioli 26 Coralie Soulier 27 Sara Valsecchi 26 Nikolaos Thomaidis 8 Emmanuelle Vulliet 13 Robert Young 28 Saer Samanipour 2, 3, * 
Abstract : 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.
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Soumis le : mercredi 25 août 2021 - 09:37:10
Dernière modification le : mardi 22 novembre 2022 - 17:36:08


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Bastian Schulze, Denice van Herwerden, Ian Allan, Lubertus Bijlsma, Nestor Etxebarria, et al.. Inter-laboratory mass spectrometry dataset based on passive sampling of drinking water for non-target analysis. Scientific Data , 2021, 8 (1), pp.223. ⟨10.1038/s41597-021-01002-w⟩. ⟨hal-03325586⟩



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