Harmonized quality assurance/quality control provisions to assess completeness and robustness of MS1 data preprocessing for LC-HRMS-based suspect screening and non-targeted analysis
Sarah Lennon
(1)
,
Jade Chaker
(1, 2)
,
Elliott Price
(3)
,
Juliane Hollender
(4, 5)
,
Carolin Huber
(6)
,
Tobias Schulze
(7)
,
Lutz Ahrens
(8)
,
Frederic Béen
(9, 10)
,
Nicolas Creusot
(11)
,
Laurent Debrauwer
(12)
,
Gaud Dervilly
(13)
,
Catherine Gabriel
(14)
,
Thierry Guérin
(15)
,
Baninia Habchi
(16)
,
Emilien Jamin
(12)
,
Jana Klánová
(17)
,
Tina Kosjek
(18)
,
Bruno Le Bizec
(13)
,
Jeroen Meijer
(9)
,
Hans Mol
(19)
,
Rosalie Nijssen
(19)
,
Herbert Oberacher
(20)
,
Nafsika Papaioannou
(14, 21)
,
Julien Parinet
(22)
,
Dimosthenis Sarigiannis
(14, 21)
,
Michael Stravs
(4, 5)
,
Žiga Tkalec
(3, 18)
,
Emma Schymanski
(14, 21)
,
Marja Lamoree
(9)
,
Jean-Philippe Antignac
(13)
,
Arthur David
(23, 1, 2, 24)
1
Irset -
Institut de recherche en santé, environnement et travail
2 LERES - Laboratoire d'étude et de recherche en environnement et santé
3 MUNI - Masaryk University [Brno]
4 Swiss Federal Institute of Aquatic Science and Technology
5 IBP - Institute of Biogeochemistry and Pollutant Dynamics [ETH Zürich]
6 UFZ - Helmholtz Zentrum für Umweltforschung = Helmholtz Centre for Environmental Research
7 UBA - German Federal Environmental Agency / Umweltbundesamt
8 SLU - Swedish University of Agricultural Sciences = Sveriges lantbruksuniversitet
9 Amsterdam Institute for Life and Environment
10 KWR Watercycle Research Institute
11 UR EABX - Ecosystèmes aquatiques et changements globaux
12 ToxAlim - ToxAlim
13 LABERCA - Laboratoire d'étude des Résidus et Contaminants dans les Aliments
14 Aristotle University of Thessaloniki
15 DSP - Direction de la Stratégie et des Programmes
16 INRS ( Vandoeuvre lès Nancy) - Institut national de recherche et de sécurité (Vandoeuvre lès Nancy)
17 RECETOX / MUNI - Research Centre for Toxic Compounds in the Environment [Brno]
18 IJS - Jozef Stefan Institute [Ljubljana]
19 WFSR - Wageningen Food Safety Research
20 IMU - Innsbruck Medical University = Medizinische Universität Innsbruck
21 CIRI - Center for Interdisciplinary Research and Innovation
22 PBM - Pesticides et Biotoxines Marines
23 EHESP - École des Hautes Études en Santé Publique [EHESP]
24 DEESSE - Département des sciences en santé environnementale
2 LERES - Laboratoire d'étude et de recherche en environnement et santé
3 MUNI - Masaryk University [Brno]
4 Swiss Federal Institute of Aquatic Science and Technology
5 IBP - Institute of Biogeochemistry and Pollutant Dynamics [ETH Zürich]
6 UFZ - Helmholtz Zentrum für Umweltforschung = Helmholtz Centre for Environmental Research
7 UBA - German Federal Environmental Agency / Umweltbundesamt
8 SLU - Swedish University of Agricultural Sciences = Sveriges lantbruksuniversitet
9 Amsterdam Institute for Life and Environment
10 KWR Watercycle Research Institute
11 UR EABX - Ecosystèmes aquatiques et changements globaux
12 ToxAlim - ToxAlim
13 LABERCA - Laboratoire d'étude des Résidus et Contaminants dans les Aliments
14 Aristotle University of Thessaloniki
15 DSP - Direction de la Stratégie et des Programmes
16 INRS ( Vandoeuvre lès Nancy) - Institut national de recherche et de sécurité (Vandoeuvre lès Nancy)
17 RECETOX / MUNI - Research Centre for Toxic Compounds in the Environment [Brno]
18 IJS - Jozef Stefan Institute [Ljubljana]
19 WFSR - Wageningen Food Safety Research
20 IMU - Innsbruck Medical University = Medizinische Universität Innsbruck
21 CIRI - Center for Interdisciplinary Research and Innovation
22 PBM - Pesticides et Biotoxines Marines
23 EHESP - École des Hautes Études en Santé Publique [EHESP]
24 DEESSE - Département des sciences en santé environnementale
Nicolas Creusot
- Function : Author
- PersonId : 737947
- IdHAL : nicolas-creusot
- ORCID : 0000-0002-4240-1529
- IdRef : 160159741
Arthur David
Connectez-vous pour contacter l'auteur
- Function : Correspondent author
- PersonId : 16904
- IdHAL : david-arthur
- ORCID : 0000-0001-8189-1826
- IdRef : 135490790
Connectez-vous pour contacter l'auteur
Abstract
Non-targeted and suspect screening analysis using liquid chromatography coupled to high-resolution mass spectrometry (LC-HRMS) holds great promise to comprehensively characterize complex chemical mixtures. Data preprocessing is a crucial part of the process, however, some limitations are observed: (i) peak-picking and feature extraction might be incomplete, especially for low abundant compounds, and (ii) limited reproducibility has been observed between laboratories and software for detected features and their relative quantification. We first conducted a critical review of existing solutions that could improve the reproducibility of preprocessing for LC-HRMS. Solutions include providing repositories and reporting guidelines, open and modular processing workflows, public benchmark datasets, tools to optimize the data preprocessing and to filter out false positive detections. We then propose harmonized quality assurance/quality control guidelines that would allow to assess the sensitivity of feature detection, reproducibility, integration accuracy, precision, accuracy, and consistency of data preprocessing for human biomonitoring, food and environmental communities.