title: Evaluation of Quantitative Approaches in Non-Target LC/ESI/HRMS Analysis
Creators: name: Louise Malm
name: Jaanus Liigand
name: Reza Aalizadeh
name: Nikiforos Alygizakis
name: Kelsey Ng
name: Emil Egede Frøkjær
name: Mulatu Y. Nanusha
name: Martin Hansen
name: Merle Plassmann
name: Stefan Bieber
name: Thomas Letzel
name: Lydia Balest
name: Pier Paolo Abis
name: Michele Mazzetti
name: Barbara Kasprzyk-Hordern
name: Nicola Ceolotto
name: Sangeeta Kumari
name: Stephan Hann
name: Sven Kochmann
name: Teresa Steininger-Mairinger
name: Coralie Soulier
name: Giuseppe Mascolo
name: Sapia Murgolo
name: Manuel Garcia-Vara
name: Miren Lopez De Alda
name: Juliane Hollender
name: Katarzyna Arturi
name: Gianluca Coppola
name: Massimo Peruzzo
name: Hanna Joerss
name: Carla Van Der Neut-Marchand
name: Eelco N. Pieke
name: Pablo Gago-Ferrero
name: Ruben Gil-Solsona
name: Viktória Licul-Kucera
name: Claudio Roscioli
name: Sara Valsecchi
name: Austeja Luckute
name: Jan H. Christensen
name: Selina Tisler
name: Dennis Vughs
name: Nienke Meekel
name: Begoña Talavera Andújar
name: Dagny Aurich
name: Emma Schymanski
name: Gianfranco Frigerio
name: André Macherius
name: Uwe Kunkel
name: Tobias Bader
name: Pawel Rostkowski
name: Hans Gundersen
name: Belinda Valdecanas
name: W. Clay Davis
name: Bastian Schulze
name: Sarit Kaserzon
name: Martijn Pijnappels
name: Mar Esperanza
name: Aurelie Fildier
name: Emmanuelle Vulliet
name: Laure Wiest
name: Adrian Covaci
name: Alicia Macan Schönleben
name: Lidia Belova
name: Alberto Celma
name: Lubertus Bijlsma
name: Emilie Caupos
name: Emmanuelle Mebold
name: Julien Le Roux
name: Eugenie Troia
name: Eva De Rijke
name: Rick Helmus
name: Gaëla Leroy
name: Niels Haelewyck
name: David Chrastina
name: Milan Verwoert
name: Nikolaos S. Thomaidis
name: Anneli Kruve
Publisher: name: LCSB
Year: 2024

description: Non-targeted 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 results in widely varying responses and complicates quantitative analysis. Despite an increasing number of methods for quantification without authentic standards in NTS, the approaches are evaluated on limited and diverse datasets with varying chemical coverage collected on different instruments, complicating an unbiased comparison. Here we evaluate five quantification approaches in an interlaboratory study organized by the NORMAN Network. 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 two concentration levels were analyzed together with 41 calibrants at six 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 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.

Keywords: Liquid chromatography, Mass spectrometry, Semi-quantification, Interlaboratory study, Water samples, Ionization efficiency, Quantitative non-targeted analysis