Title :

Mutual information map as a new way for exploring the independence of chemically meaningful solutions in two-component analytical data.

Author(s) :

Hashemi-Nasab, Fatemeh Sadat [Auteur]
Sharif University of Technology [Tehran] [SUT]
Abdollahi, Hamid [Auteur]
Institute for Advanced Studies in Basic Sciences [Zanjan] [IASBS]
Tauler, Roma [Auteur]
Institute of Environmental Assessment and Water Research [IDAEA]
Ruckebusch, Cyril [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Parastar, Hadi [Auteur]
Sharif University of Technology [Tehran] [SUT]

Journal title :

Anal Chim Acta

Abbreviated title :

Anal Chim Acta

Volume number :

1227

Pages :

340330

Publication date :

2022-10-12

ISSN :

1873-4324

English keyword(s) :

Independent component analysis
Multivariate curve resolution
Independence
Rotational ambiguity
Mutual information

HAL domain(s) :

Chimie/Chimie théorique et/ou physique

English abstract : [en]

In the present contribution, a new approach based on mutual information (MI) is proposed for exploring the independence of feasible solutions in two component systems. Investigating how independent are different feasible ...
Show more >In the present contribution, a new approach based on mutual information (MI) is proposed for exploring the independence of feasible solutions in two component systems. Investigating how independent are different feasible solutions can be a way to bridge the gap between independent component analysis (ICA) and multivariate curve resolution (MCR) approaches and, to the best of our knowledge, has not been investigated before. For this purpose, different chromatographic and hyperspectral imaging (HSI) datasets were simulated, considering different noise levels and different degrees of overlap for two-component systems. Feasible solutions were then calculated by both grid search (GS) and Lawton-Sylvester (LS) plots. MI map which is the plot of MI vs. rotation matrix elements was used to estimate the degree of independence between different solutions. Inspection of the results showed that the different solutions in the feasible bands correspond to different MI values and that those values are lower for spectral profiles (more independent) than for concentration profiles (more dependent) as expected from the duality concept and the opposite is true. In addition, component profiles are found near more dependent solutions for concentration profiles and near less dependent solutions for spectral profiles which is due to the fact that “independence” constraint was applied to the spectral profiles in ICA algorithms. The performance of three well-known ICA algorithms (mean-field independent component analysis (MF-ICA), mutual information-based least dependent component analysis (MILCA) and joint approximate diagonalization of eigenmatrices (JADE)) as well as MCR-alternating least squares (MCR-ALS) were investigated. MI maps showed that the solutions of MF-ICA and MCR-ALS are in the feasible bands but the MILCA and JADE solutions which are just based on the independence maximization are outside the MI maps.Show less >

Language :

Anglais

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

Research team(s) :

Dynamics, Nanoscopy & Chemometrics (DyNaChem)

Submission date :

2024-02-28T22:20:07Z
2024-03-13T08:48:10Z