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

✍ Scribed by Joaquim Jaumot; Raimundo Gargallo; Romà Tauler

• Publisher: John Wiley and Sons
• Year: 2004
• Tongue: English
• Weight: 489 KB
• Volume: 18
• Category: Article
• ISSN: 0886-9383
• DOI: 10.1002/cem.876

✦ Synopsis

Abstract

Different 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. Copyright © 2004 John Wiley & Sons, Ltd.