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)

1 University of Queensland [Brisbane]
2 UvA - University of Amsterdam [Amsterdam]
3 NIVA - Norwegian Institute for Water Research
4 Universitat Jaume I
5 UPV/EHU - University of the Basque Country/Euskal Herriko Unibertsitatea
6 Aarhus University [Aarhus]
7 Riverly - Riverly
8 RECETOX / MUNI - Research Centre for Toxic Compounds in the Environment [Brno]
9 NKUA - National and Kapodistrian University of Athens
10 Vitens NV
11 Örebro University
12 Eurolab Srl
13 TRACES - Technologie et Recherche en Analyse Chimique pour l'Environnement et la Santé
14 UNIVERSITY OF SOUTH BOHEMIA CESKE BUDEJOVICE CZE
15 ICRA - Instituto Catalán de Investigación del Agua - ICRA (SPAIN)
16 EAWAG - Swiss Federal Insitute of Aquatic Science and Technology [Dübendorf]
17 ENPC - École des Ponts ParisTech
18 VITO - Flemish Institute for Technological Research
19 VU - Vrije Universiteit Amsterdam [Amsterdam]
20 LEESU - Laboratoire Eau Environnement et Systèmes Urbains
21 BOKU - Universität für Bodenkultur Wien = University of Natural Resources and Life [Vienne, Autriche]
22 Istituto di Ricerca Sulle Acque
23 EFLUVE - Enveloppes fluides : de la ville à l'exobiologie
24 SLU - Swedish University of Agricultural Sciences
25 Rijkswaterstaat [Delft]
26 INSTITUTO DI RICERCA SULLE ACQUE ITA
27 BRGM - Bureau de Recherches Géologiques et Minières (BRGM)
28 CSU - Colorado State University [Fort Collins]

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.

Domaines: Sciences de l'environnement; Ingénierie de l'environnement; Chimie; Chimie analytique

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⟩