2024-03-29T01:54:40Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/106982009-02-17T09:10:20Zcom_10261_5062com_10261_5col_10261_5064
Application of non-linear optimization methods to the estimation of multivariate curve resolution solutions and of their feasible band boundaries in the investigation of two chemical and environmental simulated data sets
Tauler, Romà
Multivariate curve resolution (MCR)
Rotation ambiguities
Feasible band boundaries
Non-linear constrained optimization
10 pages, 4 figures, 3 tables.-- PMID: 17606012 [PubMed].-- Printed version published Jul 9, 2007.
Issue title: Papers presented at the 10th International Conference on Chemometrics in Analytical Chemistry - CAC 2006 (Campinas, Brazil, Sep 10-14, 2006).
Although alternating least squares algorithms have revealed extremely useful and flexible to solve multivariate curve resolution problems, other approaches based on non-linear optimization algorithms using non-linear constraints are possible. Once the subspaces defined by PCA solutions are identified, appropriate rotation and perturbation of these solutions can produce solutions fulfilling the constraints obeyed by the physical nature of the investigated systems. In order to perform such a rotation, an optimization algorithm based in the fulfilment of constraints and some examples of application in chemistry and environmental chemistry are given. It is shown that the solutions obtained either by alternating least squares or by the new proposed algorithm are rather similar and that they are both within the boundaries of the band of feasible solutions obtained by an algorithm previously developed to estimate them.
Research Project: Ministerio de Educación y Ciencia, Spain, BQU2003-00191.
Peer reviewed
2009-02-16T12:08:59Z
2009-02-16T12:08:59Z
2007-01-10
artículo
http://purl.org/coar/resource_type/c_6501
Analytica Chimica Acta 595(1-2): 289-298 (2007)
0003-2670
http://hdl.handle.net/10261/10698
10.1016/j.aca.2006.12.043
en
http://dx.doi.org/10.1016/j.aca.2006.12.043
none
162 bytes
application/msword
Elsevier