Alternating least squares, within the multivariate curve resolution framework has seen a lot of practical applications and shows its distinction with its relatively simple and flexible implementation. However, the limitations of least squares should be considered carefully when deviating from the standard assumed data structure. Within this work we highlight the effects of noise in the presence of minor components, and we propose a novel weighting scheme within the weighted multivariate curve-resolution-alternating least squares framework, to resolve it. Two simulated and one Raman imaging case is investigated, by comparing the novel methodology against standard multivariate curve resolution-alternating least squares and essential spectral pixel selection. A trade-off is observed between current methods, while the novel weighting scheme demonstrates a balance, where the benefits of the previous two methods are retained.

Weighted multivariate curve resolution – alternating least squares based on sample relevance / Ahmad, M.; Vitale, R.; Cocchi, M.; Ruckebusch, C.. - In: JOURNAL OF CHEMOMETRICS. - ISSN 0886-9383. - 37:6(2023), pp. 3478-3502. [10.1002/cem.3478]

Weighted multivariate curve resolution – alternating least squares based on sample relevance

Ahmad, M.
;
Cocchi, M.;
2023

Abstract

Alternating least squares, within the multivariate curve resolution framework has seen a lot of practical applications and shows its distinction with its relatively simple and flexible implementation. However, the limitations of least squares should be considered carefully when deviating from the standard assumed data structure. Within this work we highlight the effects of noise in the presence of minor components, and we propose a novel weighting scheme within the weighted multivariate curve-resolution-alternating least squares framework, to resolve it. Two simulated and one Raman imaging case is investigated, by comparing the novel methodology against standard multivariate curve resolution-alternating least squares and essential spectral pixel selection. A trade-off is observed between current methods, while the novel weighting scheme demonstrates a balance, where the benefits of the previous two methods are retained.
2023
37
6
3478
3502
Weighted multivariate curve resolution – alternating least squares based on sample relevance / Ahmad, M.; Vitale, R.; Cocchi, M.; Ruckebusch, C.. - In: JOURNAL OF CHEMOMETRICS. - ISSN 0886-9383. - 37:6(2023), pp. 3478-3502. [10.1002/cem.3478]
Ahmad, M.; Vitale, R.; Cocchi, M.; Ruckebusch, C.
File in questo prodotto:
File Dimensione Formato  
Journal of Chemometrics - 2023 - Ahmad - Weighted multivariate curve resolution alternating least squares based on sample.pdf

Open Access dal 28/03/2024

Tipologia: Versione dell'autore revisionata e accettata per la pubblicazione
Dimensione 1.94 MB
Formato Adobe PDF
1.94 MB Adobe PDF Visualizza/Apri
Journal of Chemometrics - 2023 - Ahmad - Weighted multivariate curve resolution Alternating least squares based on sample.pdf

Open access

Tipologia: Versione pubblicata dall'editore
Dimensione 3.78 MB
Formato Adobe PDF
3.78 MB Adobe PDF Visualizza/Apri
Pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1300036
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 2
  • ???jsp.display-item.citation.isi??? 2
social impact