A new IUPAC-consistent approach to the limit of detection in partial least-squares calibration

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dc.creator Allegrini, Franco
dc.creator Olivieri, Alejandro César
dc.date.accessioned 2018-01-23T11:43:55Z
dc.date.available 2018-01-23T11:43:55Z
dc.date.issued 2014-07-10
dc.identifier.issn 0003-2700
dc.identifier.uri http://hdl.handle.net/2133/10469
dc.description There is currently no well-defined procedure for providing the limit of detection (LOD) in multivariate calibration. Defining an estimator for the LOD in this scenario has shown to be more complex than intuitively extending the traditional univariate definition. For these reasons, although many attempts have been made to arrive at a reasonable convention, additional effort is required to achieve full agreement between the univariate and multivariate LOD definitions. In this work, a novel approach is presented to estimate the LOD in partial least-squares (PLS) calibration. Instead of a single LOD value, an interval of LODs is provided, which depends on the variation of the background composition in the calibration space. This is in contrast with previously proposed univariate extensions of the LOD concept. With the present definition, the LOD interval becomes a parameter characterizing the overall PLS calibration model, and not each test sample in particular, as has been proposed in the past. The new approach takes into account IUPAC official recommendations, and also the latest developments in error-in-variables theory for PLS calibration. Both simulated and real analytical systems have been studied for illustrating the properties of the new LOD concept. es
dc.description.sponsorship Universidad Nacional de Rosario es
dc.description.sponsorship Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET) es
dc.description.sponsorship Agencia Nacional de Promoción Científica y Tecnológica (ANPCyT, Argentina), project no. PICT-2010-0084 es
dc.description.sponsorship Fundación Josefina Prats es
dc.format application/pdf
dc.format.extent 7858–7866
dc.format.extent 755-760
dc.language.iso eng es
dc.publisher American Chemical Society es
dc.rights openAccess es
dc.rights.uri http://creativecommons.org/licenses/by-nc-sa/2.5/ar/ *
dc.subject Espectroscopía es
dc.subject Cromatografía es
dc.subject Quimiometría es
dc.subject Química Analítica es
dc.subject Calibration es
dc.subject Least-Squares Analysis es
dc.subject Limit of Detection es
dc.title A new IUPAC-consistent approach to the limit of detection in partial least-squares calibration es
dc.rights.holder Allegrini, Franco es
dc.rights.holder Olivieri, Alejandro César es
dc.rights.holder Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas es
dc.rights.holder American Chemical Society es
dc.relation.publisherversion http://pubs.acs.org/doi/abs/10.1021/ac501786u es
dc.relation.publisherversion http://dx.doi.org/10.1021/ac501786u es
dc.citation.title Analytical Chemistry
dc.citation.title Talanta
dc.citation.volume 86 (15)
dc.citation.volume 115
dc.description.fil Fil: Allegrini, Franco. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Departamento de Química Analítica. Instituto de Química de Rosario (IQUIR-CONICET); Argentina
dc.description.fil Fil: Olivieri, Alejandro César. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Departamento de Química Analítica. Instituto de Química de Rosario (IQUIR-CONICET); Argentina
dc.description.fil Fil: Allegrini, Franco. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química de Rosario (IQUIR-CONICET); Argentina.
dc.description.fil Fil: Olivieri, Alejandro César. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química de Rosario (IQUIR-CONICET); Argentina.


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