Quantification Approaches in Non-Target LC/ESI/HRMS Analysis: An Interlaboratory Comparison

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...

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Detalhes bibliográficos
Autores: Malm, Louise, Liigand, Jaanus, Aalizadeh, Reza, Alygizakis, Nikiforos, Ng, Kelsey, Fro Kjær, Emil Egede, Nanusha, Mulatu Yohannes, Hansen, Martin, Plassmann, Merle, Bieber, Stefan, Letzel, Thomas, Balest, Lydia, Abis, Pier Paolo, Mazzetti, Michele, Kasprzyk-Hordern, Barbara, Ceolotto, Nicola, Kumari, Sangeeta, Hann, Stephan, Kochmann, Sven, Steininger-Mairinger, Teresa, Soulier, Coralie, Mascolo, Giuseppe, Murgolo, Sapia, Garcia-Vara, Manuel, López de Alda, Miren, Hollender, Juliane, Arturi, Katarzyna, Coppola, Gianluca, Peruzzo, Massimo, Joerss, Hanna, van der Neut-Marchand, Carla, Pieke, Eelco N, Gago-Ferrero, Pablo, Gil-Solsona, Ruben, Licul-Kucera, Viktória, Roscioli, Claudio, Valsecchi, Sara, Luckute, Austeja, Christensen, Jan H, Tisler, Selina, Vughs, Dennis, Meekel, Nienke, Talavera Andújar, Begoña, Aurich, Dagny, Schymanski, Emma L., Frigerio, Gianfranco, Macherius, André, Kunkel, Uwe, Bader, Tobias, Rostkowski, Pawel, Gundersen, Hans, Valdecanas, Belinda, Davis, W Clay, Schulze, Bastian, Kaserzon, Sarit, Pijnappels, Martijn, Esperanza, Mar, Fildier, Aurélie, Vulliet, Emmanuelle, Wiest, Laure, Covaci, Adrian, Macan Schönleben, Alicia, Belova, Lidia, Celma, Alberto, Bijlsma, Lubertus, Caupos, Emilie, Mebold, Emmanuelle, Le Roux, Julien, Troia, Eugenie, de Rijke, Eva, Helmus, Rick, Leroy, Gaëla, Haelewyck, Niels, Chrastina, David, Verwoert, Milan, Thomaidis, Nikolaos S., Kruve, Anneli
Tipo de documento: artigo
Estado:Versão publicada
Data de publicação:2024
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositório:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/370946
Acesso em linha:http://hdl.handle.net/10261/370946
https://api.elsevier.com/content/abstract/scopus_id/85205931524
Access Level:Acceso aberto
Palavra-chave:Nontargeted screening (NTS)
LC/ESI/HRMS
http://metadata.un.org/sdg/3
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Descrição
Resumo: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.

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