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

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 a...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Allegrini, Franco, Olivieri, Alejandro César
Lenguaje:Inglés
Publicado: American Chemical Society 2018
Materias:
Espectroscopía
Cromatografía
Quimiometría
Química Analítica
Calibration
Least-Squares Analysis
Limit of Detection
Acceso en línea:http://hdl.handle.net/2133/10469
http://hdl.handle.net/2133/10469
Aporte de:
Repositorio Hipermedial de la Universidad Nacional de Rosario (UNR) de Universidad Nacional de Rosario
id I15-R121-2133-10469
record_format dspace
institution Universidad Nacional de Rosario
institution_str I-15
repository_str R-121
collection Repositorio Hipermedial de la Universidad Nacional de Rosario (UNR)
language Inglés
orig_language_str_mv eng
topic Espectroscopía
Cromatografía
Quimiometría
Química Analítica
Calibration
Least-Squares Analysis
Limit of Detection
spellingShingle Espectroscopía
Cromatografía
Quimiometría
Química Analítica
Calibration
Least-Squares Analysis
Limit of Detection
Allegrini, Franco
Olivieri, Alejandro César
A new IUPAC-consistent approach to the limit of detection in partial least-squares calibration
topic_facet Espectroscopía
Cromatografía
Quimiometría
Química Analítica
Calibration
Least-Squares Analysis
Limit of Detection
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.
author Allegrini, Franco
Olivieri, Alejandro César
author_facet Allegrini, Franco
Olivieri, Alejandro César
author_sort Allegrini, Franco
title A new IUPAC-consistent approach to the limit of detection in partial least-squares calibration
title_short A new IUPAC-consistent approach to the limit of detection in partial least-squares calibration
title_full A new IUPAC-consistent approach to the limit of detection in partial least-squares calibration
title_fullStr A new IUPAC-consistent approach to the limit of detection in partial least-squares calibration
title_full_unstemmed A new IUPAC-consistent approach to the limit of detection in partial least-squares calibration
title_sort new iupac-consistent approach to the limit of detection in partial least-squares calibration
publisher American Chemical Society
publishDate 2018
url http://hdl.handle.net/2133/10469
http://hdl.handle.net/2133/10469
work_keys_str_mv AT allegrinifranco anewiupacconsistentapproachtothelimitofdetectioninpartialleastsquarescalibration
AT olivierialejandrocesar anewiupacconsistentapproachtothelimitofdetectioninpartialleastsquarescalibration
AT allegrinifranco newiupacconsistentapproachtothelimitofdetectioninpartialleastsquarescalibration
AT olivierialejandrocesar newiupacconsistentapproachtothelimitofdetectioninpartialleastsquarescalibration
bdutipo_str Repositorios
_version_ 1764820408399298563

Ejemplares similares