Environmental contaminant; High resolution mass spectrometry; Interlaboratory comparison; Ionization efficiency; Limited data sets; Liquid chromatography electrospray; Mass spectrometry analysis; Non-targeted; Number of methods; Work-flows; Analytical Chemistry
Abstract :
[en] Nontargeted screening (NTS) utilizing liquid chromatography electrospray ionization high-resolution mass spectrometry (LC/ESI/HRMS) is increasingly used to identify environmental contaminants. Major differences in the ionization efficiency of compounds in ESI/HRMS result in widely varying responses and complicate quantitative analysis. Despite an increasing number of methods for quantification without authentic standards in NTS, the approaches are evaluated on limited and diverse data sets with varying chemical coverage collected on different instruments, complicating an unbiased comparison. In this interlaboratory comparison, organized by the NORMAN Network, we evaluated the accuracy and performance variability of five quantification approaches across 41 NTS methods from 37 laboratories. Three approaches are based on surrogate standard quantification (parent-transformation product, structurally similar or close eluting) and two on predicted ionization efficiencies (RandFor-IE and MLR-IE). Shortly, HPLC grade water, tap water, and surface water spiked with 45 compounds at 2 concentration levels were analyzed together with 41 calibrants at 6 known concentrations by the laboratories using in-house NTS workflows. The accuracy of the approaches was evaluated by comparing the estimated and spiked concentrations across quantification approaches, instrumentation, and laboratories. The RandFor-IE approach performed best with a reported mean prediction error of 15× and over 83% of compounds quantified within 10× error. Despite different instrumentation and workflows, the performance was stable across laboratories and did not depend on the complexity of water matrices.
Disciplines :
Chemistry
Author, co-author :
Malm, Louise; Department of Materials and Environmental Chemistry, Stockholm University, Svante Arrhenius väg 16, 11418 Stockholm, Sweden
Liigand, Jaanus ; Quantem Analytics, 51008 Tartu, Estonia
Aalizadeh, Reza; Laboratory of Analytical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis Zografou, 15771 Athens, Greece ; Department of Environmental Health Sciences, Yale School of Public Health, Yale University, New Haven, Connecticut 06510, United States
Alygizakis, Nikiforos ; Laboratory of Analytical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis Zografou, 15771 Athens, Greece ; Environmental Institute, Okružná 784/42, 97241 Koš, Slovak Republic
Ng, Kelsey; Environmental Institute, Okružná 784/42, 97241 Koš, Slovak Republic ; RECETOX, Faculty of Science, Masaryk University, Kamenice 753/5, Building D29, 62500 Brno, Czech Republic
Plassmann, Merle ; Department of Environmental Science, Stockholm University, Svante Arrhenius väg 8, 11418 Stockholm, Sweden
Bieber, Stefan; Analytisches Forschungsinstitut für Non-Target Screening GmbH (AFIN-TS), Am Mittleren Moos 48, 86167 Augsburg, Germany
Letzel, Thomas; Analytisches Forschungsinstitut für Non-Target Screening GmbH (AFIN-TS), Am Mittleren Moos 48, 86167 Augsburg, Germany
Balest, Lydia; Acquedotto Pugliese SpA - Direzione Laboratori e Controllo Igienico Sanitario (DIRLC), 70123 Bari, Italy
Abis, Pier Paolo; Acquedotto Pugliese SpA - Direzione Laboratori e Controllo Igienico Sanitario (DIRLC), 70123 Bari, Italy
Mazzetti, Michele; Agenzia Regionale per l'Ambiente Toscana, Via G. Marradi 114, 57126 Livorno, Italy
Kasprzyk-Hordern, Barbara ; Department of Chemistry, University of Bath, Bath BA2 7AY, U.K ; Institute for Sustainability, Bath BA2 7AY, U.K
Ceolotto, Nicola; Department of Chemistry, University of Bath, Bath BA2 7AY, U.K ; Institute for Sustainability, Bath BA2 7AY, U.K
Kumari, Sangeeta; Department of Chemistry, Vienna, BOKU University, Muthgasse 18, 1190 Vienna, Austria
Hann, Stephan ; Department of Chemistry, Vienna, BOKU University, Muthgasse 18, 1190 Vienna, Austria
Kochmann, Sven ; Department of Chemistry, Vienna, BOKU University, Muthgasse 18, 1190 Vienna, Austria
Steininger-Mairinger, Teresa ; Department of Chemistry, Vienna, BOKU University, Muthgasse 18, 1190 Vienna, Austria
Soulier, Coralie; BRGM, 3 avenue Claude Guillemin, BP36009, 45060 Orléans Cedex 2, France
Mascolo, Giuseppe; Water Research Institute (IRSA), National Research Council (CNR), Via F. De Blasio, 5, 70132 Bari, Italy ; Research Institute for Geo-Hydrological Protection (IRPI), National Research Council (CNR), Via Amendola, 122/I, 70126 Bari, Italy
Murgolo, Sapia; Water Research Institute (IRSA), National Research Council (CNR), Via F. De Blasio, 5, 70132 Bari, Italy
Garcia-Vara, Manuel; Water, Environmental and Food Chemistry Unit, Institute of Environmental Assessment and Water Research, C/Jordi Girona 18-26, ES 08034 Barcelona, Spain
López de Alda, Miren; Water, Environmental and Food Chemistry Unit, Institute of Environmental Assessment and Water Research, C/Jordi Girona 18-26, ES 08034 Barcelona, Spain
Hollender, Juliane ; Eawag, Swiss Federal Institute of Aquatic Science and Technology, Überlandstrasse 133, 8600 Dübendorf, Switzerland
Arturi, Katarzyna ; Eawag, Swiss Federal Institute of Aquatic Science and Technology, Überlandstrasse 133, 8600 Dübendorf, Switzerland
Coppola, Gianluca; White Lab Srl, Via Mons. Rodolfi 22, 36022 San Giuseppe de Cassola (VI), Italy
Peruzzo, Massimo; White Lab Srl, Via Mons. Rodolfi 22, 36022 San Giuseppe de Cassola (VI), Italy
Joerss, Hanna ; Department for Organic Environmental Chemistry, Helmholtz Centre Hereon, Max-Planck-Str. 1, 21502 Geesthacht, Germany
van der Neut-Marchand, Carla; Het Waterlaboratorium, J.W. Lucasweg 2, 2031 BE Haarlem, The Netherlands
Pieke, Eelco N; Het Waterlaboratorium, J.W. Lucasweg 2, 2031 BE Haarlem, The Netherlands
Gago-Ferrero, Pablo ; Human Exposure to Organic Pollutants Unit, Institute of Environmental Assessment and Water Research, C/Jordi Girona 18-26, ES 08034 Barcelona, Spain
Gil-Solsona, Ruben ; Human Exposure to Organic Pollutants Unit, Institute of Environmental Assessment and Water Research, C/Jordi Girona 18-26, ES 08034 Barcelona, Spain
Licul-Kucera, Viktória; Institute for Analytical Research, Hochschulen Fresenius gem. Trägergesellschaft mbH, 65510 Idstein, Germany ; Institute for Biodiversity and Ecosystem Dynamics, University of Amsterdam, 1012 WP Amsterdam, Netherlands
Roscioli, Claudio; Water Research Institute (IRSA), National Research Council of Italy (CNR), via del Mulino, 19, 20861 Brugherio, MB, Italy
Valsecchi, Sara; Water Research Institute (IRSA), National Research Council of Italy (CNR), via del Mulino, 19, 20861 Brugherio, MB, Italy
Luckute, Austeja; Analytical Chemistry Group, Department of Plant and Environmental Sciences, University of Copenhagen, Thorvaldsenvej 40, 1871 Frederiksberg, Denmark
Christensen, Jan H ; Analytical Chemistry Group, Department of Plant and Environmental Sciences, University of Copenhagen, Thorvaldsenvej 40, 1871 Frederiksberg, Denmark
Tisler, Selina ; Analytical Chemistry Group, Department of Plant and Environmental Sciences, University of Copenhagen, Thorvaldsenvej 40, 1871 Frederiksberg, Denmark
Vughs, Dennis; KWR Water Research Institute, Groningenhaven 7, 3433 PE Nieuwegein, The Netherlands
Meekel, Nienke ; KWR Water Research Institute, Groningenhaven 7, 3433 PE Nieuwegein, The Netherlands
TALAVERA ANDÚJAR, Begoña ; University of Luxembourg > Luxembourg Centre for Systems Biomedicine (LCSB) > Environmental Cheminformatics
FRIGERIO, Gianfranco ; University of Luxembourg > Luxembourg Centre for Systems Biomedicine > Environmental Cheminformatics > Team Emma SCHYMANSKI ; Center for Omics Sciences (COSR), IRCCS San Raffaele Scientific Institute, 20132 Milan, Italy
Davis, W Clay; US National Institute of Standards and Technology, 331 Fort Johnson Rd, 29412 Charleston, South Carolina, United States
Schulze, Bastian ; Queensland Alliance for Environmental Health Sciences, The University of Queensland, Woolloongabba, Queensland 4102, Australia
Kaserzon, Sarit ; Queensland Alliance for Environmental Health Sciences, The University of Queensland, Woolloongabba, Queensland 4102, Australia
Pijnappels, Martijn ; Ministry of Infrastructure and Water Management, Rijkswaterstaat Laboratory, Zuiderwagenplein 2, 8224 AD Lelystad, The Netherlands
Esperanza, Mar; SUEZ-CIRSEE, 38 rue du president Wilson, 78230 Le Pecq, France
Fildier, Aurélie; Universite Claude Bernard Lyon 1, CNRS, ISA, UMR5280, 5 rue de la Doua, F-69100 Villeurbanne, France
Vulliet, Emmanuelle ; Universite Claude Bernard Lyon 1, CNRS, ISA, UMR5280, 5 rue de la Doua, F-69100 Villeurbanne, France
Wiest, Laure; Universite Claude Bernard Lyon 1, CNRS, ISA, UMR5280, 5 rue de la Doua, F-69100 Villeurbanne, France
Covaci, Adrian ; Toxicological Centre, University of Antwerp, Universiteitsplein 1, 2610 Antwerp, Belgium
Macan Schönleben, Alicia; Toxicological Centre, University of Antwerp, Universiteitsplein 1, 2610 Antwerp, Belgium
Belova, Lidia ; Toxicological Centre, University of Antwerp, Universiteitsplein 1, 2610 Antwerp, Belgium
Celma, Alberto; Environmental and Public Health Analytical Chemistry, Research Institute for Pesticides and Water, University Jaume I, 12006 Castelló, Spain ; Department of Aquatic Sciences and Assessment, Swedish University of Agricultural Sciences, 75007 Uppsala, Sweden
Bijlsma, Lubertus ; Environmental and Public Health Analytical Chemistry, Research Institute for Pesticides and Water, University Jaume I, 12006 Castelló, Spain
Caupos, Emilie; LEESU, Univ Paris Est Creteil, Ecole des Ponts, F-94010 Creteil, France ; Univ Paris Est Creteil, CNRS, OSU-EFLUVE, F-94010 Creteil, France
Mebold, Emmanuelle; Univ Paris Est Creteil, CNRS, OSU-EFLUVE, F-94010 Creteil, France
Le Roux, Julien ; LEESU, Univ Paris Est Creteil, Ecole des Ponts, F-94010 Creteil, France
Troia, Eugenie; IBED Environmental Chemistry and Mass Spectrometry Laboratories, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands
de Rijke, Eva ; IBED Environmental Chemistry and Mass Spectrometry Laboratories, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands
Helmus, Rick ; IBED Environmental Chemistry and Mass Spectrometry Laboratories, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands
Leroy, Gaëla; VEOLIA Recherche et Innovation, Chemin de la Digue, 78600 Maisons-Laffitte, France
Chrastina, David; T. G. Masaryk Water Research Institute, p. r. i., Macharova 5, 70200 Ostrava, Czech Republic
Verwoert, Milan; WLN, Rijksstraatweg 85, 9756 AD Glimmen, Groningen, The Netherlands
Thomaidis, Nikolaos S ; Laboratory of Analytical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis Zografou, 15771 Athens, Greece
Kruve, Anneli ; Department of Materials and Environmental Chemistry, Stockholm University, Svante Arrhenius väg 16, 11418 Stockholm, Sweden ; Department of Environmental Science, Stockholm University, Svante Arrhenius väg 8, 11418 Stockholm, Sweden
This study was made possible via funding from NORMAN Network, JPA 2020 \u201CCWG-NTS-CT NTS semi-quantification\u201D, and funding from VR grant no. 2021-03917. The authors would like to thank Emma Palm, Helen Sepman, Pauline Petitfour and Pilleriin Peets for their help with sample preparation and packing.
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