Title :

Class modelling by Soft Independent Modelling of Class Analogy: why, when, how? A tutorial.

Author(s) :

Vitale, Raffaele [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Cocchi, M. [Auteur]
Biancolillo, A. [Auteur]
Ruckebusch, Cyril [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Marini, F. [Auteur]

Journal title :

Analytica Chimica Acta

Abbreviated title :

Anal Chim Acta

Volume number :

1270

Pages :

341304

Publication date :

2023-06-15

ISSN :

1873-4324

English keyword(s) :

class modelling (CM)
Soft Independent Modelling of Class Analogy (SIMCA)
Principal Component Analysis (PCA)
Orthogonal Distance (OD)
Score Distance (SD)

HAL domain(s) :

Chimie/Chimie théorique et/ou physique

English abstract : [en]

This article contains a comprehensive tutorial on classification by means of Soft Independent Modelling of Class Analogy (SIMCA). Such a tutorial was conceived in an attempt to offer pragmatic guidelines for a sensible and ...
Show more >This article contains a comprehensive tutorial on classification by means of Soft Independent Modelling of Class Analogy (SIMCA). Such a tutorial was conceived in an attempt to offer pragmatic guidelines for a sensible and correct utilisation of this tool as well as answers to three basic questions: “why employing SIMCA?”, “when employing SIMCA?” and “how employing/not employing SIMCA?”. With this purpose in mind, the following points are here addressed: i) the mathematical and statistical fundamentals of the SIMCA approach are presented; ii) distinct variants of the original SIMCA algorithm are thoroughly described and compared in two different case-studies; iii) a flowchart outlining how to fine-tune the parameters of a SIMCA model for achieving an optimal performance is provided; iv) figures of merit and graphical tools for SIMCA model assessment are illustrated and v) computational details and rational suggestions about SIMCA model validation are given. Moreover, a novel Matlab toolbox, which encompasses routines and functions for running and contrasting all the aforementioned SIMCA versions is also made available.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS

Collections :

• Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516

Submission date :

2024-02-28T22:10:08Z
2024-03-11T16:09:35Z