On a black hole effect in bilinear curve resolution based on least squares

Vitale, Raffaele; Ruckebusch, Cyril

Document type :

Article dans une revue scientifique: Article original

DOI :

10.1002/cem.3442

Permalink :

http://hdl.handle.net/20.500.12210/109645

Title :

On a black hole effect in bilinear curve resolution based on least squares

Author(s) :

Vitale, Raffaele [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Ruckebusch, Cyril [Auteur]

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

Journal title :

Journal of Chemometrics

Abbreviated title :

J. Chemometr.

Volume number :

Pages :

Publication date :

2022-10-17

ISSN :

0886-9383

English keyword(s) :

regression
leverage
least squares
curve resolution

HAL domain(s) :

Chimie/Chimie théorique et/ou physique

English abstract : [en]

Least squares-based estimations lay behind most chemometric methodologies. Their properties, though, have been extensively studied mainly in the domain of regression, in relation to which the effect of well-known deleterious ...
Show more >Least squares-based estimations lay behind most chemometric methodologies. Their properties, though, have been extensively studied mainly in the domain of regression, in relation to which the effect of well-known deleterious factors (like object leverage or data distributions deviating from ideal conditions) on the accuracy of the prediction of an external response variable has been thoroughly assessed. Conversely, much less attention has been paid to what these factors might yield in alternative scenarios, where least squares approaches are still utilised, yet the objectives of data modelling may be very different. As an example, one can think of multivariate curve resolution (MCR) problems which are usually addressed by means of multivariate curve resolution-alternating least squares (MCR-ALS). In this respect, this article wants to offer a perspective on the basic principles of MCR-ALS from the regression point of view. In particular, the following critical aspects will be highlighted: (i) in the presence of minor components, if the number of analysed data points is too large, the leverage of those that may be essential for a MCR-ALS resolution might become too low for guaranteeing its correctness, and (ii) in order to overcome this black hole effect and improve the accuracy of the MCR-ALS output, data pruning can be exploited. More in detail, this communication will provide a practical illustration of such aspects in the field of hyperspectral imaging where even single experimental runs may lead to the generation of massive amounts of spectral recordings.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

ANR Project :

Imagerie moléculaire active et sélective

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 :

2024-02-28T23:44:07Z
2024-03-19T15:27:11Z

Files

Journal of Chemometrics - 2022 - Vitale - On a black hole effect in bilinear curve resolution based on least squares.pdf
Version éditeur
Open access
Access the document

Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 United States

Version	Link	Modification date
2	20.500.12210/109645*	2024-03-19T15:25:44Z
1	20.500.12210/109645.1	2024-02-28T23:44:07Z

On a black hole effect in bilinear curve ...

BibTeX

CSV

Excel

RIS

Files

Version history

On a black hole effect in bilinear curve ... BibTeX CSV Excel RIS

Files

Version history

On a black hole effect in bilinear curve ...

BibTeX

CSV

Excel

RIS