Vitale, R.; Palací-López, DG.; Kerkenaar, H.; Postma, G.; Buydens, L.; Ferrer, A. (2018). Kernel-Partial Least Squares regression coupled to pseudo-sample trajectories for the analysis of mixture designs of experiments. Chemometrics and Intelligent Laboratory Systems. 175:37-46. https://doi.org/10.1016/j.chemolab.2018.02.002
Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/133377
Title:
|
Kernel-Partial Least Squares regression coupled to pseudo-sample trajectories for the analysis of mixture designs of experiments
|
Author:
|
Vitale, Raffaele
Palací-López, Daniel Gonzalo
Kerkenaar, Harmen
Postma, GJ
Buydens, Lutgarde
Ferrer, Alberto
|
UPV Unit:
|
Universitat Politècnica de València. Departamento de Estadística e Investigación Operativa Aplicadas y Calidad - Departament d'Estadística i Investigació Operativa Aplicades i Qualitat
|
Issued date:
|
|
Abstract:
|
[EN] This article explores the potential of Kernel-Partial Least Squares (K-PLS) regression for the analysis of data proceeding from mixture designs of experiments. Gower's idea of pseudo-sample trajectories is exploited ...[+]
[EN] This article explores the potential of Kernel-Partial Least Squares (K-PLS) regression for the analysis of data proceeding from mixture designs of experiments. Gower's idea of pseudo-sample trajectories is exploited for interpretation purposes. The results show that, when the datasets under study are affected by severe nonlinearities and comprise few observations, the proposed approach can represent a feasible lternative to classical methodologies (i.e. Scheffe polynomial fitting by means of Ordinary Least Squares - OLS - and Cox polynomial fitting by means of Partial Least Squares - PLS). Furthermore, a way of recovering the parameters of a Scheffe model (provided that it holds and has the same complexity as the K-PLS one) from the trend of the aforementioned pseudo-sample trajectories is illustrated via a simulated case-study.
[-]
|
Subjects:
|
Mixture designs of experiments
,
Kernel-Partial Least Squares (K-PLS)
,
Pseudo-sample trajectories
,
Scheffe and Cox polynomials
,
Partial Least Squares (PLS)
,
Ordinary Least Squares (OLS)
|
Copyrigths:
|
Reserva de todos los derechos
|
Source:
|
Chemometrics and Intelligent Laboratory Systems. (issn:
0169-7439
)
|
DOI:
|
10.1016/j.chemolab.2018.02.002
|
Publisher:
|
Elsevier
|
Publisher version:
|
https://doi.org/10.1016/j.chemolab.2018.02.002
|
Project ID:
|
info:eu-repo/grantAgreement/MINECO//DPI2014-55276-C5-1-R/ES/BIOLOGIA SINTETICA PARA LA MEJORA EN BIOPRODUCCION: DISEÑO, OPTIMIZACION, MONITORIZACION Y CONTROL/
|
Thanks:
|
This research work was partially supported by the Spanish Ministry of Economy and Competitiveness under the project DPI2014-55276-C5-1R and Shell Global Solutions International B.V. (Amsterdam, The Netherlands).
|
Type:
|
Artículo
|