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dc.contributor.author
Allegrini, Franco  
dc.contributor.author
Olivieri, Alejandro Cesar  
dc.date.available
2020-01-20T19:04:47Z  
dc.date.issued
2014-08  
dc.identifier.citation
Allegrini, Franco; Olivieri, Alejandro Cesar; IUPAC-consistent approach to the limit of detection in partial least-squares calibration; American Chemical Society; Analytical Chemistry; 86; 15; 8-2014; 7858-7866  
dc.identifier.issn
0003-2700  
dc.identifier.uri
http://hdl.handle.net/11336/95255  
dc.description.abstract
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.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
American Chemical Society  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Limit of detection  
dc.subject
Partial Least Squares  
dc.subject
Figures of merit  
dc.subject
Multivariate calibration  
dc.subject.classification
Química Analítica  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
IUPAC-consistent approach to the limit of detection in partial least-squares calibration  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2020-01-10T14:57:15Z  
dc.journal.volume
86  
dc.journal.number
15  
dc.journal.pagination
7858-7866  
dc.journal.pais
Estados Unidos  
dc.journal.ciudad
Washington  
dc.description.fil
Fil: Allegrini, Franco. 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.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
Analytical Chemistry  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/ac501786u  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1021/ac501786u