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

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dc.citation.titleAnalytical Chemistry
dc.citation.titleTalanta
dc.citation.volume86 (15)
dc.citation.volume115
dc.creatorAllegrini, Franco
dc.creatorOlivieri, Alejandro César
dc.date.accessioned2018-01-23T11:43:55Z
dc.date.available2018-01-23T11:43:55Z
dc.date.issued2014-07-10
dc.descriptionThere 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.filFil: 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.filFil: 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.filFil: Allegrini, Franco. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química de Rosario (IQUIR-CONICET); Argentina.
dc.description.filFil: Olivieri, Alejandro César. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química de Rosario (IQUIR-CONICET); Argentina.
dc.description.sponsorshipUniversidad Nacional de Rosarioes
dc.description.sponsorshipConsejo Nacional de Investigaciones Científicas y Técnicas (CONICET)es
dc.description.sponsorshipAgencia Nacional de Promoción Científica y Tecnológica (ANPCyT, Argentina), project no. PICT-2010-0084es
dc.description.sponsorshipFundación Josefina Pratses
dc.formatapplication/pdf
dc.format.extent7858–7866
dc.format.extent755-760
dc.identifier.issn0003-2700
dc.identifier.urihttp://hdl.handle.net/2133/10469
dc.language.isoenges
dc.publisherAmerican Chemical Societyes
dc.relation.publisherversionhttp://pubs.acs.org/doi/abs/10.1021/ac501786ues
dc.relation.publisherversionhttp://dx.doi.org/10.1021/ac501786ues
dc.rightsopenAccesses
dc.rights.holderAllegrini, Francoes
dc.rights.holderOlivieri, Alejandro Césares
dc.rights.holderUniversidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticases
dc.rights.holderAmerican Chemical Societyes
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/2.5/ar/*
dc.subjectEspectroscopíaes
dc.subjectCromatografíaes
dc.subjectQuimiometríaes
dc.subjectQuímica Analíticaes
dc.subjectCalibrationes
dc.subjectLeast-Squares Analysises
dc.subjectLimit of Detectiones
dc.titleA new IUPAC-consistent approach to the limit of detection in partial least-squares calibrationes

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