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

Open Access
Authors
  • N. Etxebarria
  • M. Hansen
  • S. Merel
  • B. Vrana
  • R. Aalizadeh
  • B. Bajema
  • F. Dubocq
  • G. Coppola
  • A. Fildier
  • P. Fialová
  • E. Frøkjær
  • R. Grabic
  • P. Gago-Ferrero
  • T. Gravert
  • J. Hollender
  • N. Huynh
  • G. Jacobs
  • T. Jonkers
  • S. Kaserzon
  • M. Lamoree
  • J. Le Roux
  • T. Mairinger
  • C. Margoum
  • G. Mascolo
  • E. Mebold
  • F. Menger
  • C. Miège
  • J. Meijer
  • R. Moilleron
  • S. Murgolo
  • M. Peruzzo
  • M. Pijnappels
  • M. Reid
  • C. Roscioli
  • C. Soulier
  • S. Valsecchi
  • N. Thomaidis
  • E. Vulliet
  • R. Young
  • S. Samanipour ORCID logo
Publication date 24-08-2021
Journal Scientific Data
Article number 223
Volume | Issue number 8
Number of pages 10
Organisations
  • Faculty of Science (FNWI) - Van 't Hoff Institute for Molecular Sciences (HIMS)
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.
Document type Article
Language English
Related dataset MassIVE MSV000087368 - GNPS Inter-laboratory dataset from a collaborative trial for future use in the development of non-target analysis Metadata record for: Inter-laboratory high resolution mass spectrometry dataset based on passive sampling of drinking water for non-target analysis
Published at https://doi.org/10.1038/s41597-021-01002-w
Downloads
Inter-laboratory mass spectrometry dataset (Final published version)
Supplementary materials
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