Advanced chemometric and data handling tools for GCxGC-TOF-MS

Stefanuto, Pierre-Hugues; Smolinska, Agnieszka; Focant, Jean-François

doi:10.1016/j.trac.2021.116251

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Advanced chemometric and data handling tools for GCxGC-TOF-MS

Stefanuto, Pierre-Hugues; Smolinska, Agnieszka; Focant, Jean-François

2021 • In TrAC: Trends in Analytical Chemistry

Peer Reviewed verified by ORBi

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https://hdl.handle.net/2268/258378

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10.1016/j.trac.2021.116251

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Keywords :

GCxGC-TOFMS; Data handling; Chemometrics

Abstract :

[en] Comprehensive two-dimensional gas chromatography coupled to mass spectrometry (GC GC-MS) hasbecome a mature technique. GC GC-MS can now be used to conduct large scale studies, giving fullaccess to its high-resolution power for targeted and mostly untargeted screening. The current challengesare now localized on the data management side, where powerful chemometric tools are required tounlock GC GC-MS full potential.This manuscript reviews and discusses recent advances in the development of specific chemometricsfor GC GC-MS. It is designed as a guide to users who desire to establish robust and reproducible GC GC-MS data processing workflows. Each of the critical steps of data preprocessing, feature selection, modelbuilding, and validation are described and considered in detail. Finally, some future perspectives on thedevelopment of the next generation of chemometric tools based on Artificial Intelligence, especiallymachine learning, are critically discussed.

Research center :

OBiAChem Laboratory

Disciplines :

Chemistry

Author, co-author :

Stefanuto, Pierre-Hugues ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique, organique et biologique

Smolinska, Agnieszka; Maastricht University > Department Pharmacology&Toxicology > NUTRIM School of Nutrition and Translational Research in Metabolism

Focant, Jean-François ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique, organique et biologique

Language :

English

Title :

Advanced chemometric and data handling tools for GCxGC-TOF-MS

Publication date :

2021

Journal title :

TrAC: Trends in Analytical Chemistry

ISSN :

0165-9936

eISSN :

1879-3142

Publisher :

Elsevier, Amsterdam, Netherlands

Special issue title :

Application of chemometrics and related advanced data handling in chemicalseparations

Peer reviewed :

Peer Reviewed verified by ORBi

Name of the research project :

CHIMIC

Funders :

F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE]

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