Autor segons l'article: Cruz-Conesa, A; Ferré, J; Ruisánchez, I; Pérez-Vendrell, AM
Departament: Química Analítica i Química Orgànica
Autor/s de la URV: CRUZ CONESA, ANDRES / Ferré Baldrich, Joan / Ruisánchez Capelastegui, María Iciar
Paraules clau: Sample selection Pls Phosphorus Near-infrared spectroscopy Model updating D-optimal
Resum: Monitoring and updating calibration models are common tasks when analytical methods are based on near-infrared spectroscopy. This work describes a situation in which a PLS calibration model that is used routinely for the determination of phosphorus content in pig faeces in digestibility studies had to be updated in order to be used with the faeces collected in a new trial with phytases. An approach based on D-optimality is presented that selects a reduced number of the new samples to be analyzed with the reference analytical method so that the small set is used to confirm the need to update the model and validate it. The rest of the new samples that had not been selected by the algorithm were accurately predicted with the updated model. The updated model maintained its previous performance for the samples in the validation set (an RMSEP of 1.58 g kg−1 compared with an RMSEP of 1.54 g kg−1 before the update) and the prediction error for the new samples was RMSECV = 1.95 g kg−1, much lower than the RMSEP = 11.38 g kg−1 obtained before the model update. In addition, the predictive ability of the updated PLS model was significantly better than updated models selecting the reduced dataset using other sample selection methods such as Kennard-Stone, a leverage-based selection method and random selection.
Àrees temàtiques: Statistics & probability Spectroscopy Software Robotics & automatic control Química Process chemistry and technology Mathematics, interdisciplinary applications Matemática / probabilidade e estatística Interdisciplinar Instruments & instrumentation Farmacia Engenharias iv Engenharias iii Engenharias ii Computer science, artificial intelligence Computer science applications Ciências ambientais Ciências agrárias i Ciência de alimentos Ciência da computação Chemistry, analytical Biotecnología Automation & control systems Analytical chemistry
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
Adreça de correu electrònic de l'autor: itziar.ruisanchez@urv.cat joan.ferre@urv.cat andres.cruz@estudiants.urv.cat andres.cruz@estudiants.urv.cat
Identificador de l'autor: 0000-0002-7097-3583 0000-0001-6240-413X 0000-0002-1565-0992 0000-0002-1565-0992
Data d'alta del registre: 2024-06-15
Versió de l'article dipositat: info:eu-repo/semantics/publishedVersion
Enllaç font original: https://www.sciencedirect.com/science/article/pii/S016974392200260X
URL Document de llicència: http://repositori.urv.cat/ca/proteccio-de-dades/
Referència a l'article segons font original: Chemometrics And Intelligent Laboratory Systems. 234
Referència de l'ítem segons les normes APA: Cruz-Conesa, A; Ferré, J; Ruisánchez, I; Pérez-Vendrell, AM (2023). Selection of reference samples for updating multivariate calibration models used in the analysis of pig faeces. Chemometrics And Intelligent Laboratory Systems, 234(), -. DOI: 10.1016/j.chemolab.2022.104749
DOI de l'article: 10.1016/j.chemolab.2022.104749
Entitat: Universitat Rovira i Virgili
Any de publicació de la revista: 2023
Tipus de publicació: Journal Publications
Repositori URV