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

Author

Bastian Schulze, Denice van Herwerden, Ian Allan, Lubertus Bijlsma, Nestor Etxebarria, Martin Hansen, Sylvain Merel, Branislav Vrana, Reza Aalizadeh, Bernard Bajema, Florian Dubocq, Gianluca Coppola, Aurélie Fildier, Pavla Fialová, Emil Frøkjær, Roman Grabic, Pablo Gago-Ferrero, Thorsten Gravert, Juliane Hollender, Nina Huynh, Griet Jacobs, Tim Jonkers, Sarit Kaserzon, Marja Lamoree, Julien Le Roux, Teresa Mairinger, Christelle Margoum, Giuseppe Mascolo, Emmanuelle Mebold, Frank Menger, Cécile Miège, Jeroen Meijer, Régis Moilleron, Sapia Murgolo, Massimo Peruzzo, Martijn Pijnappels, Malcolm Reid, Claudio Roscioli, Coralie Soulier, Sara Valsecchi, Nikolaos Thomaidis, Emmanuelle Vulliet, Robert Young, and Saer Samanipour

Subjects
Science
Abstract

Measurement(s) chemical • drinking water Technology Type(s) high resolution mass spectrometry • non-target analysis • Interlaboratory Factor Type(s) method Sample Characteristic - Environment laboratory environment Machine-accessible metadata file describing the reported data: https://doi.org/10.6084/m9.figshare.15028665

Published
2021
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2. Inter-laboratory mass spectrometry dataset based on passive sampling of drinking water for non-target analysis

Author

Claudio Roscioli, C. Soulier, Marja H. Lamoree, Bernard Bajema, Griet Jacobs, R. Moilleron, Aurélie Fildier, Gianluca Coppola, Pavla Fialová, Julien Le Roux, Cecile Miege, Bastian Schulze, Lubertus Bijlsma, Martijn Pijnappels, Tim Jonkers, Saer Samanipour, Sapia Murgolo, Roman Grabic, Frank Menger, Robert B. Young, Emmanuelle Mebold, Emmanuelle Vulliet, Massimo Peruzzo, Juliane Hollender, Teresa Mairinger, Christelle Margoum, Sylvain Merel, Sarit Kaserzon, Giuseppe Mascolo, Nikolaos S. Thomaidis, Branislav Vrana, Pablo Gago-Ferrero, Ian Allan, Reza Aalizadeh, Denice van Herwerden, Jeroen Meijer, Sara Valsecchi, Nestor Etxebarria, Malcolm J. Reid, Thorsten Klaus Otto Gravert, Florian Dubocq, Martin Ejnar Hansen, Nina Huynh, Emil Frøkjær, HIMS Other Research (FNWI), University of Queensland [Brisbane], University of Amsterdam [Amsterdam] (UvA), Norwegian Institute for Water Research (NIVA), Universitat Jaume I, University of the Basque Country/Euskal Herriko Unibertsitatea (UPV/EHU), Aarhus University [Aarhus], Riverly (Riverly), Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Research Centre for Toxic Compounds in the Environment [Brno] (RECETOX / MUNI), Faculty of Science [Brno] (SCI / MUNI), Masaryk University [Brno] (MUNI)-Masaryk University [Brno] (MUNI), National and Kapodistrian University of Athens (NKUA), Vitens NV, Örebro University, Eurolab Srl, TRACES - Technologie et Recherche en Analyse Chimique pour l'Environnement et la Santé, Institut des Sciences Analytiques (ISA), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), UNIVERSITY OF SOUTH BOHEMIA CESKE BUDEJOVICE CZE, 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), Instituto Catalán de Investigación del Agua - ICRA (SPAIN) (ICRA), Swiss Federal Insitute of Aquatic Science and Technology [Dübendorf] (EAWAG), École des Ponts ParisTech (ENPC), Flemish Institute for Technological Research (VITO), Vrije Universiteit Amsterdam [Amsterdam] (VU), Laboratoire Eau Environnement et Systèmes Urbains (LEESU), École des Ponts ParisTech (ENPC)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12), Universität für Bodenkultur Wien = University of Natural Resources and Life [Vienne, Autriche] (BOKU), Istituto di Ricerca Sulle Acque, Università degli studi di Bari Aldo Moro = University of Bari Aldo Moro (UNIBA), Enveloppes fluides : de la ville à l'exobiologie (EFLUVE (UMS_3563)), Institut national des sciences de l'Univers (INSU - CNRS)-École des Ponts ParisTech (ENPC)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), Swedish University of Agricultural Sciences (SLU), Rijkswaterstaat [Delft], INSTITUTO DI RICERCA SULLE ACQUE ITA, Bureau de Recherches Géologiques et Minières (BRGM) (BRGM), Colorado State University [Fort Collins] (CSU), NORMAN network, Danish Environmental Protection Agency : MST-667-00207, Aarhus University Research Foundation : AUFF-T-2017-FLS-7-4, University of the Basque Country [Bizkaia] (UPV/EHU), Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), University of Natural Resources and Life Sciences (BOKU), Università degli studi di Bari Aldo Moro (UNIBA), Institut national des sciences de l'Univers (INSU - CNRS)-École des Ponts ParisTech (ENPC)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS)-Université de Paris (UP), E&H: Environmental Chemistry and Toxicology, and AIMMS

Subjects
Statistics and Probability, Data Descriptor, Computer science, Science, 010501 environmental sciences, Library and Information Sciences, computer.software_genre, 01 natural sciences, Education, Workflow, Set (abstract data type), spectrometry, Non target, Resource (project management), [CHIM.ANAL]Chemical Sciences/Analytical chemistry, 0105 earth and related environmental sciences, Mass spectrometry, [SDE.IE]Environmental Sciences/Environmental Engineering, Drinking Water, 010401 analytical chemistry, Quality control, Environmental monitoring, 6. Clean water, 0104 chemical sciences, Computer Science Applications, Benchmarking, Benchmark (computing), Computer-aided, mass, Data mining, COLLABORATIVE TRIAL, POLLUTANTS, IDENTIFICATION, CONTAMINANTS, ENVIRONMENT, MIXTURES, PLATFORM, SUSPECT, Statistics, Probability and Uncertainty, SDG 6 - Clean Water and Sanitation, Laboratories, computer, Algorithms, Passive sampling, Information Systems
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., Measurement(s)chemical • drinking waterTechnology Type(s)high resolution mass spectrometry • non-target analysis • InterlaboratoryFactor Type(s)methodSample Characteristic - Environmentlaboratory environment Machine-accessible metadata file describing the reported data: 10.6084/m9.figshare.15028665

Published
2021

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