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Artículo

A down-to-earth analyst view of rotational ambiguity in second-order calibration with multivariate curve resolution: a tutorial

Olivieri, Alejandro CesarIcon
Fecha de publicación: 04/2021
Editorial: Elsevier Science
Revista: Analytica Chimica Acta
ISSN: 0003-2670
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Química Analítica

Resumen

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.
Palabras clave: ALTERNATING LEAST-SQUARES , CONCENTRATION UNCERTAINTY , MULTIVARIATE CURVE RESOLUTION , ROTATIONAL AMBIGUITY
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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/148649
DOI: http://dx.doi.org/10.1016/j.aca.2021.338206
URL: https://www.sciencedirect.com/science/article/pii/S000326702100026X
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Articulos(IQUIR)
Articulos de INST.DE QUIMICA ROSARIO
Citación
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
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