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dc.contributor.author
Olivieri, Alejandro Cesar
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dc.contributor.author
Omidikia, Nematollah
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dc.date.available
2021-03-02T16:41:09Z
dc.date.issued
2020-08-15
dc.identifier.citation
Olivieri, Alejandro Cesar; Omidikia, Nematollah; Initialization effects in two-component second-order multivariate calibration with the extended bilinear model; Elsevier Science; Analytica Chimica Acta; 1125; 15-8-2020; 169-176
dc.identifier.issn
0003-2670
dc.identifier.uri
http://hdl.handle.net/11336/127172
dc.description.abstract
Bilinear decomposition of an augmented data matrix is usually complicated by the phenomenon of rotational ambiguity. If the latter is significant, quantitative and qualitative information of the recovered profiles may be less useful. Although constraints can reduce the extent of feasible regions and the degree of rotational ambiguity, the estimation of initial parameters to start the decomposition is an important phase in multivariate curve resolution-alternating least-squares (MCR-ALS) studies. Dealing with a bilinear decomposition of an augmented data matrix where rotational ambiguity persists, the question remains whether it is possible to still develop a successful calibration protocol. Indeed, literature reports indicate that various analytical systems have been experimentally developed, in which substantial rotational ambiguity exists, yet the experimental results confirmed that accurate analyte quantitation was possible. In this research, we further investigate on the effect of the initialization step for a two-component second-order multivariate calibration with the extended bilinear model. It is shown that the selection strategy based on the so-called purest variables can be helpful in achieving a correct profile resolution, depending on which data direction it is applied. Finally, some data-driven guidelines for analytical chemists are suggested, to identify the potential degree of rotational ambiguity and the correct choice of the initialization strategy.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
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dc.relation
http://hdl.handle.net/11336/105946
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
ACCURATE PREDICTION
dc.subject
EXTENDED BILINEAR MODEL
dc.subject
INITIALIZATION
dc.subject
MULTIVARIATE CALIBRATION
dc.subject
PUREST VARIABLES
dc.subject
ROTATIONAL AMBIGUITY
dc.subject
TWO-COMPONENT SYSTEMS
dc.subject.classification
Química Analítica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Initialization effects in two-component second-order multivariate calibration with the extended bilinear model
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-02-10T21:02:32Z
dc.journal.volume
1125
dc.journal.pagination
169-176
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Olivieri, Alejandro Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Departamento de Química Analítica; Argentina
dc.description.fil
Fil: Omidikia, Nematollah. University of Sistan and Baluchestan; Irán
dc.journal.title
Analytica Chimica Acta
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0003267020306127
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.aca.2020.05.060
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