Reference : Towards a harmonized identification scoring system in LC-HRMS/MS based non-target scr...
Scientific journals : Article
Life sciences : Environmental sciences & ecology
Computational Sciences
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 mailto [University of Luxembourg > Luxembourg Centre for Systems Biomedicine (LCSB) >]
Dulio, Valeria [> >]
Slobodnik, Jaroslav [> >]
Thomaidis, Nikolaos S. [> >]
TrAC: Trends in Analytical Chemistry
[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.
Researchers ; Professionals ; Students ; General public
All rights reserved
FnR ; FNR12341006 > Emma Schymanski > ECHIDNA > Environmental Cheminformatics To Identify Unknown Chemicals And Their Effects > 01/10/2018 > 30/09/2023 > 2018

File(s) associated to this reference

Fulltext file(s):

Limited access
Alygizakis_etal_2023_1-s2.0-S0165993623000316-main.pdfPublisher postprint2.69 MBRequest a copy

Bookmark and Share SFX Query

All documents in ORBilu are protected by a user license.