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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
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