ArticleAnalytical chemistry2024
Quantification Approaches in Non-Target LC/ESI/HRMS Analysis: An Interlaboratory Comparison.
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Article in Analytical chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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16 citing papers in PubMed.
- Towards spatial lipid profiling by using mass spectrometry: analytical challenges and applications.Analytical and bioanalytical chemistry · 2026Review
- Characterization of per- and polyfluoroalkyl substances (PFAS) in AFFF-contaminated soil by photocatalytic oxidation (PhotoTOP).Analytical and bioanalytical chemistry · 2026Article
- Graph Machine Learning Can Estimate Drug Concentrations in Whole Blood from Forensic Screening Results.Analytical chemistry · 2026Article
- Microbial and multi-omics approaches for bioremediation of emerging contaminants: environmental impact and future engineering solutions.Biodegradation · 2026Review
- In-Depth Analysis of the Data from an Interlaboratory Study of Quantitative Non-Target Screening-How Do the Instrumental Methods Compare?Molecules (Basel, Switzerland) · 2026Article
- Eco-Friendly Sample Preparation Trends for Exogenous Toxic Organic Compounds in Food: A Sustainable Perspective for LC-MS Analysis.Foods (Basel, Switzerland) · 2026Review
- Not One Method to Rule Them All: A Comparative Study of Chromatographic Platforms (RP-LC-, HILIC-, SFC-, and IC-HRMS) for Water Analysis.Analytical chemistry · 2025Article
- Development of an HPLC-HRMS Method for the Identification and Semi-Quantitation in River Water Samples of the Transformation Products Originated From Heterogeneous Photocatalysis of Antipsychotic Drugs.Journal of separation science · 2025Article
- Innovative Analytical Approaches for Food Pesticide Residue Detection: Towards One Health-Oriented Risk Monitoring.Journal of xenobiotics · 2025Review
- Do experimental projection methods outcompete retention time prediction models in non-target screening? A case study on LC/HRMS interlaboratory comparison data.The Analyst · 2025Article
- Article
- Examining structure-based surrogate selection for quantitative non-targeted analysis.Analytical and bioanalytical chemistry · 2025Article
- Implementation of Matrix-Matched Semiquantification of PFAS in AFFF-Contaminated Soil.Environmental science & technology · 2025Article
- Examining environmental matrix effects on quantitative non-targeted analysis estimates of per- and polyfluoroalkyl substances.Analytical and bioanalytical chemistry · 2025Article
- Unravel the in-Source Fragmentation Patterns of Per- and Polyfluoroalkyl Substances during Analysis by LC-ESI-HRMS.Environmental science & technology · 2024Article
- A Semi-Quantitative Approach to Nontarget Compositional Analysis of Complex Samples.Analytical chemistry · 2024Article
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Authors and funding
77 authors.
Louise MalmDepartment of Materials and Environmental Chemistry, Stockholm University, Svante Arrhenius väg 16, 11418 Stockholm, Sweden.
Jaanus LiigandQuantem Analytics, 51008 Tartu, Estonia.ORCID 0000-0002-8814-9111
Reza AalizadehLaboratory of Analytical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis Zografou, 15771 Athens, Greece.
Nikiforos AlygizakisLaboratory of Analytical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis Zografou, 15771 Athens, Greece.ORCID 0000-0002-5727-4999
Kelsey NgEnvironmental Institute, Okružná 784/42, 97241 Koš, Slovak Republic.
Emil Egede Fro KjærEnvironmental Metabolomics Lab, Aarhus University, Frederiksborgsvej 399, 4000 Roskilde, Denmark.
Mulatu Yohannes NanushaEnvironmental Metabolomics Lab, Aarhus University, Frederiksborgsvej 399, 4000 Roskilde, Denmark.ORCID 0000-0002-2536-3073
Martin HansenEnvironmental Metabolomics Lab, Aarhus University, Frederiksborgsvej 399, 4000 Roskilde, Denmark.ORCID 0000-0002-4663-8742
Merle PlassmannDepartment of Environmental Science, Stockholm University, Svante Arrhenius väg 8, 11418 Stockholm, Sweden.ORCID 0000-0003-3042-187X
Stefan BieberAnalytisches Forschungsinstitut für Non-Target Screening GmbH (AFIN-TS), Am Mittleren Moos 48, 86167 Augsburg, Germany.
Thomas LetzelAnalytisches Forschungsinstitut für Non-Target Screening GmbH (AFIN-TS), Am Mittleren Moos 48, 86167 Augsburg, Germany.
Lydia BalestAcquedotto Pugliese SpA - Direzione Laboratori e Controllo Igienico Sanitario (DIRLC), 70123 Bari, Italy.
Pier Paolo AbisAcquedotto Pugliese SpA - Direzione Laboratori e Controllo Igienico Sanitario (DIRLC), 70123 Bari, Italy.
Michele MazzettiAgenzia Regionale per l'Ambiente Toscana, Via G. Marradi 114, 57126 Livorno, Italy.
Barbara Kasprzyk-HordernDepartment of Chemistry, University of Bath, Bath BA2 7AY, U.K.ORCID 0000-0002-6809-2875
Nicola CeolottoDepartment of Chemistry, University of Bath, Bath BA2 7AY, U.K.
Sangeeta KumariDepartment of Chemistry, Vienna, BOKU University, Muthgasse 18, 1190 Vienna, Austria.
Stephan HannDepartment of Chemistry, Vienna, BOKU University, Muthgasse 18, 1190 Vienna, Austria.ORCID 0000-0001-5045-7293
Sven KochmannDepartment of Chemistry, Vienna, BOKU University, Muthgasse 18, 1190 Vienna, Austria.ORCID 0000-0001-7423-4609
Teresa Steininger-MairingerDepartment of Chemistry, Vienna, BOKU University, Muthgasse 18, 1190 Vienna, Austria.ORCID 0000-0001-7809-1529
Coralie SoulierBRGM, 3 avenue Claude Guillemin, BP36009, 45060 Orléans Cedex 2, France.
Giuseppe MascoloWater Research Institute (IRSA), National Research Council (CNR), Via F. De Blasio, 5, 70132 Bari, Italy.
Sapia MurgoloWater Research Institute (IRSA), National Research Council (CNR), Via F. De Blasio, 5, 70132 Bari, Italy.
Manuel Garcia-VaraWater, Environmental and Food Chemistry Unit, Institute of Environmental Assessment and Water Research, C/Jordi Girona 18-26, ES 08034 Barcelona, Spain.
Miren López de AldaWater, Environmental and Food Chemistry Unit, Institute of Environmental Assessment and Water Research, C/Jordi Girona 18-26, ES 08034 Barcelona, Spain.
Juliane HollenderEawag, Swiss Federal Institute of Aquatic Science and Technology, Überlandstrasse 133, 8600 Dübendorf, Switzerland.ORCID 0000-0002-4660-274X
Katarzyna ArturiEawag, Swiss Federal Institute of Aquatic Science and Technology, Überlandstrasse 133, 8600 Dübendorf, Switzerland.ORCID 0000-0001-5829-8370
Gianluca CoppolaWhite Lab Srl, Via Mons. Rodolfi 22, 36022 San Giuseppe de Cassola (VI), Italy.
Massimo PeruzzoWhite Lab Srl, Via Mons. Rodolfi 22, 36022 San Giuseppe de Cassola (VI), Italy.
Hanna JoerssDepartment for Organic Environmental Chemistry, Helmholtz Centre Hereon, Max-Planck-Str. 1, 21502 Geesthacht, Germany.ORCID 0000-0002-1779-1940
Carla van der Neut-MarchandHet Waterlaboratorium, J.W. Lucasweg 2, 2031 BE Haarlem, The Netherlands.
Eelco N PiekeHet Waterlaboratorium, J.W. Lucasweg 2, 2031 BE Haarlem, The Netherlands.
Pablo Gago-FerreroHuman Exposure to Organic Pollutants Unit, Institute of Environmental Assessment and Water Research, C/Jordi Girona 18-26, ES 08034 Barcelona, Spain.ORCID 0000-0002-5987-0399
Ruben Gil-SolsonaHuman Exposure to Organic Pollutants Unit, Institute of Environmental Assessment and Water Research, C/Jordi Girona 18-26, ES 08034 Barcelona, Spain.ORCID 0000-0002-4269-1036
Viktória Licul-KuceraInstitute for Analytical Research, Hochschulen Fresenius gem. Trägergesellschaft mbH, 65510 Idstein, Germany.
Claudio RoscioliWater Research Institute (IRSA), National Research Council of Italy (CNR), via del Mulino, 19, 20861 Brugherio, MB, Italy.
Sara ValsecchiWater Research Institute (IRSA), National Research Council of Italy (CNR), via del Mulino, 19, 20861 Brugherio, MB, Italy.
Austeja LuckuteAnalytical Chemistry Group, Department of Plant and Environmental Sciences, University of Copenhagen, Thorvaldsenvej 40, 1871 Frederiksberg, Denmark.
Jan H ChristensenAnalytical Chemistry Group, Department of Plant and Environmental Sciences, University of Copenhagen, Thorvaldsenvej 40, 1871 Frederiksberg, Denmark.ORCID 0000-0003-1414-1886
Selina TislerAnalytical Chemistry Group, Department of Plant and Environmental Sciences, University of Copenhagen, Thorvaldsenvej 40, 1871 Frederiksberg, Denmark.ORCID 0000-0002-3366-7499
Dennis VughsKWR Water Research Institute, Groningenhaven 7, 3433 PE Nieuwegein, The Netherlands.
Nienke MeekelKWR Water Research Institute, Groningenhaven 7, 3433 PE Nieuwegein, The Netherlands.ORCID 0000-0002-8766-455X
Begoña Talavera AndújarLuxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg, 6, Avenue du Swing, L-4367 Belvaux, Luxembourg.ORCID 0000-0002-3430-9255
Dagny AurichLuxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg, 6, Avenue du Swing, L-4367 Belvaux, Luxembourg.ORCID 0000-0001-8823-0596
Emma L SchymanskiLuxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg, 6, Avenue du Swing, L-4367 Belvaux, Luxembourg.ORCID 0000-0001-6868-8145
Gianfranco FrigerioLuxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg, 6, Avenue du Swing, L-4367 Belvaux, Luxembourg.ORCID 0000-0002-3538-1443
André MacheriusBavarian Environment Agency, Bürgermeister-Ulrich-Str. 160, 86179 Augsburg, Germany.
Uwe KunkelBavarian Environment Agency, Bürgermeister-Ulrich-Str. 160, 86179 Augsburg, Germany.
Tobias BaderLaboratory for Operation Control and Research, Zweckverband Landeswasserversorgung, Am Spitzigen Berg 1, 89129 Langenau, Germany.ORCID 0000-0002-7274-5015
Pawel RostkowskiNILU, Instituttveien 18, 2007 Kjeller, Norway.ORCID 0000-0001-9778-4283
Hans GundersenNILU, Instituttveien 18, 2007 Kjeller, Norway.
Belinda ValdecanasNILU, Instituttveien 18, 2007 Kjeller, Norway.
W Clay DavisUS National Institute of Standards and Technology, 331 Fort Johnson Rd, 29412 Charleston, South Carolina, United States.
Bastian SchulzeQueensland Alliance for Environmental Health Sciences, The University of Queensland, Woolloongabba, Queensland 4102, Australia.ORCID 0000-0003-4641-8659
Sarit KaserzonQueensland Alliance for Environmental Health Sciences, The University of Queensland, Woolloongabba, Queensland 4102, Australia.ORCID 0000-0002-6744-1279
Martijn PijnappelsMinistry of Infrastructure and Water Management, Rijkswaterstaat Laboratory, Zuiderwagenplein 2, 8224 AD Lelystad, The Netherlands.ORCID 0009-0000-8081-2356
Mar EsperanzaSUEZ-CIRSEE, 38 rue du president Wilson, 78230 Le Pecq, France.
Aurélie FildierUniversite Claude Bernard Lyon 1, CNRS, ISA, UMR5280, 5 rue de la Doua, F-69100 Villeurbanne, France.
Emmanuelle VullietUniversite Claude Bernard Lyon 1, CNRS, ISA, UMR5280, 5 rue de la Doua, F-69100 Villeurbanne, France.ORCID 0000-0002-6325-1531
Laure WiestUniversite Claude Bernard Lyon 1, CNRS, ISA, UMR5280, 5 rue de la Doua, F-69100 Villeurbanne, France.
Adrian CovaciToxicological Centre, University of Antwerp, Universiteitsplein 1, 2610 Antwerp, Belgium.ORCID 0000-0003-0527-1136
Alicia Macan SchönlebenToxicological Centre, University of Antwerp, Universiteitsplein 1, 2610 Antwerp, Belgium.
Lidia BelovaToxicological Centre, University of Antwerp, Universiteitsplein 1, 2610 Antwerp, Belgium.ORCID 0000-0001-7147-384X
Alberto CelmaEnvironmental and Public Health Analytical Chemistry, Research Institute for Pesticides and Water, University Jaume I, 12006 Castelló, Spain.
Lubertus BijlsmaEnvironmental and Public Health Analytical Chemistry, Research Institute for Pesticides and Water, University Jaume I, 12006 Castelló, Spain.ORCID 0000-0001-7005-8775
Emilie CauposLEESU, Univ Paris Est Creteil, Ecole des Ponts, F-94010 Creteil, France.
Emmanuelle MeboldUniv Paris Est Creteil, CNRS, OSU-EFLUVE, F-94010 Creteil, France.
Julien Le RouxLEESU, Univ Paris Est Creteil, Ecole des Ponts, F-94010 Creteil, France.ORCID 0000-0003-0245-8536
Eugenie TroiaIBED Environmental Chemistry and Mass Spectrometry Laboratories, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands.
Eva de RijkeIBED Environmental Chemistry and Mass Spectrometry Laboratories, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands.ORCID 0000-0002-9341-6501
Rick HelmusIBED Environmental Chemistry and Mass Spectrometry Laboratories, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands.ORCID 0000-0001-9401-3133
Gaëla LeroyVEOLIA Recherche et Innovation, Chemin de la Digue, 78600 Maisons-Laffitte, France.
Niels HaelewyckVlaamse Milieumaatschappij, Raymonde de Larochelaan 1, 9051 Gent, Sint-Denijs-Westerem, Belgium.
David ChrastinaT. G. Masaryk Water Research Institute, p. r. i., Macharova 5, 70200 Ostrava, Czech Republic.
Milan VerwoertWLN, Rijksstraatweg 85, 9756 AD Glimmen, Groningen, The Netherlands.
Nikolaos S ThomaidisLaboratory of Analytical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis Zografou, 15771 Athens, Greece.ORCID 0000-0002-4624-4735
Anneli KruveDepartment of Materials and Environmental Chemistry, Stockholm University, Svante Arrhenius väg 16, 11418 Stockholm, Sweden.ORCID 0000-0001-9725-3351
Funding
No grant is acknowledged in the PubMed record.
Abstract
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-
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