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Noise propagation and error estimations in multivariate curve resolution alternating least squares using resampling methods

AuthorsJaumot, Joaquim ; Gargallo, Raimundo; Tauler, Romà
KeywordsMultivariate Curve Resolution
Error propagation
Resampling methods
Error estimations
Issue DateJul-2004
PublisherJohn Wiley & Sons
CitationJournal of Chemometrics 18(7-8): 327–340 (2004)
AbstractDifferent approaches for the calculation of prediction intervals of estimations obtained in multivariate curve resolution using alternating least squares optimization methods are explored and compared. These methods include Monte Carlo simulations, noise addition and jackknife resampling. Obtained results allow a preliminary investigation of noise effects and error propagation on resolved profiles and on parameters estimated from them. The effect of noise on rotational ambiguities frequently found in curve resolution methods is discussed. This preliminary study is shown for the resolution of a three-component equilibrium system with overlapping concentration and spectral profiles.
Description14 pages, 9 figures, 6 tables.-- Printed version published in issue Jul-Aug 2004.
Publisher version (URL)http://dx.doi.org/10.1002/cem.876
Appears in Collections:(IDAEA) Artículos
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