Towards a harmonized identification scoring system in LC-HRMS/MS based non-target screening (NTS) of emerging contaminants

Alygizakis, Nikiforos; Lestremau, Francois; Gago-Ferrero, Pablo; Gil-Solsona, Rubén; Arturi, Katarzyna; Hollender, Juliane; SCHYMANSKI, Emma; Dulio, Valeria; Slobodnik, Jaroslav; Thomaidis, Nikolaos S.

doi:10.1016/j.trac.2023.116944

Article (Scientific journals)

Towards a harmonized identification scoring system in LC-HRMS/MS based non-target screening (NTS) of emerging contaminants

Alygizakis, Nikiforos; Lestremau, Francois; Gago-Ferrero, Pablo et al.

2023 • In TrAC: Trends in Analytical Chemistry, 159, p. 116944

Peer Reviewed verified by ORBi

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https://hdl.handle.net/10993/54240

DOI
10.1016/j.trac.2023.116944

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Abstract :

[en] Non-target screening (NTS) methods are rapidly gaining in popularity, empowering researchers to search for an ever-increasing number of chemicals. Given this possibility, communicating the confidence of identification in an automated, concise and unambiguous manner is becoming increasingly important. In this study, we compiled several pieces of evidence necessary for communicating NTS identification confidence and developed a machine learning approach for classification of the identifications as reliable and unreliable. The machine learning approach was trained using data generated by four laboratories equipped with different instrumentation. The model discarded substances with insufficient identification evidence efficiently, while revealing the relevance of different parameters for identification. Based on these results, a harmonized IP-based system is proposed. This new NTS-oriented system is compatible with the currently widely used five level system. It increases the precision in reporting and the reproducibility of current approaches via the inclusion of evidence scores, while being suitable for automation.

Disciplines :

Environmental sciences & ecology

Author, co-author :

Alygizakis, Nikiforos

Lestremau, Francois

Gago-Ferrero, Pablo

Gil-Solsona, Rubén

Arturi, Katarzyna

Hollender, Juliane

SCHYMANSKI, Emma ; University of Luxembourg > Luxembourg Centre for Systems Biomedicine (LCSB)

Dulio, Valeria

Slobodnik, Jaroslav

Thomaidis, Nikolaos S.

External co-authors :

yes

Language :

English

Title :

Towards a harmonized identification scoring system in LC-HRMS/MS based non-target screening (NTS) of emerging contaminants

Publication date :

2023

Journal title :

TrAC: Trends in Analytical Chemistry

ISSN :

0165-9936

eISSN :

1879-3142

Volume :

159

Pages :

116944

Peer reviewed :

Peer Reviewed verified by ORBi

Focus Area :

Computational Sciences

Additional URL :

https://linkinghub.elsevier.com/retrieve/pii/S0165993623000316

FnR Project :

FNR12341006 - Environmental Cheminformatics To Identify Unknown Chemicals And Their Effects, 2018 (01/10/2018-30/09/2023) - Emma Schymanski

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since 27 January 2023

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