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dc.contributor.author
Olivieri, Alejandro Cesar
dc.date.available
2021-12-13T18:35:38Z
dc.date.issued
2021-04
dc.identifier.citation
Olivieri, Alejandro Cesar; A down-to-earth analyst view of rotational ambiguity in second-order calibration with multivariate curve resolution: a tutorial; Elsevier Science; Analytica Chimica Acta; 1156; 4-2021; 1-15
dc.identifier.issn
0003-2670
dc.identifier.uri
http://hdl.handle.net/11336/148649
dc.description.abstract
Rotational ambiguity is a phenomenon with the potential of generating an uncertainty in the estimation of analyte concentrations in protocols based on matrix instrumental data processed by multivariate curve resolution - alternating least-squares (MCR-ALS). This is particularly relevant when the second-order advantage is to be achieved, i.e., when selected analytes are determined in unknown samples having unexpected constituents, not considered in the calibration set of samples. It is therefore imperative that analytical chemists developing second-order multivariate calibration methods using MCR-ALS acknowledge the relevance of this issue, and more importantly, have access to the required tools to size the relative impact of this potential source of uncertainty on the estimated analyte concentrations. The purpose of this tutorial is to provide a down-to-earth view of rotational ambiguity, by studying in detail a synthetic example mimicking a typical chromatographic-spectral experiment, where a set of calibration samples is joined with an unknown sample having an uncalibrated interference. After explaining the background information needed to understand the origin of the phenomenon, the available tools for the estimation of the feasible MCR-ALS solutions and the derived uncertainty on analyte predictions will be discussed. A multi-component experimental system will also be discussed, stressing the fact that rotational ambiguity uncertainties, however small, should always be estimated and reported.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
ALTERNATING LEAST-SQUARES
dc.subject
CONCENTRATION UNCERTAINTY
dc.subject
MULTIVARIATE CURVE RESOLUTION
dc.subject
ROTATIONAL AMBIGUITY
dc.subject.classification
Química Analítica
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
A down-to-earth analyst view of rotational ambiguity in second-order calibration with multivariate curve resolution: a tutorial
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-12-03T21:09:58Z
dc.journal.volume
1156
dc.journal.pagination
1-15
dc.journal.pais
Países Bajos
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
dc.journal.title
Analytica Chimica Acta
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.aca.2021.338206
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S000326702100026X
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