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Journal of Chemometrics
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https://doi.org/10.26434/chemr...
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https://doi.org/10.26434/chemr...
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HAL - Université de Lille
Article . 2023
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Weighted multivariate curve resolution—Alternating least squares based on sample relevance

Authors: Mohamad Ahmad; Raffaele Vitale; Marina Cocchi; Cyril Ruckebusch;

Weighted multivariate curve resolution—Alternating least squares based on sample relevance

Abstract

Abstract Alternating least squares within the multivariate curve resolution framework has seen a lot of practical applications and shows their distinction with their relatively simple and flexible implementation. However, the limitations of least squares should be carefully considered 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 are 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, whereas the novel weighting scheme demonstrates a balance where the benefits of the previous two methods are retained.

Country
France
Keywords

[CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, multivariate curve resolution-alternating least squares (MCR-ALS), spectral pixels, essential information, weighted least squares, sample selection

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
downloads
OpenAIRE UsageCountsDownloads provided by UsageCounts
10
Top 10%
Average
Top 10%
145
217
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