Self-modeling curve resolution

A method of resolution that makes a very few a priori assumptions is based on principal components analysis. The various forms of this approach are based on the self-modeling curve resolution developed in 1971 (55). The method requites a data matrix comprised of spectroscopic scans obtained from a two-component system in which the concentrations of the components are varying over the sample set. Such a data matrix could be obtained, for example, from a chromatographic analysis where spectroscopic scans are obtained at several points in time as an overlapped peak elutes from the column. 

W.H. Lawton and E A. Sylvestre, Self modeling curve resolution. Technometrics, 13 (1971) 617-633. 

B.G.M. Vandeginste, W.Derks andG. Kateman, Multicomponent self modelling curve resolution in high performance liquid chromatography by iterative target transformation analysis. Anal. Chim. Acta, 173 (1985) 253-264. 

P.J. Gemperline and E. Cash, Advantages of soft versus hard constraints in self-modeling curve resolution problems. Alternating Least squares with penalty functions. Anal. Chem., 75, 4236 (2003). 

SMCR self-modeling curve resolution UV-vis ultraviolet-visible... 

R Tauler, S Lacorte, D Barcelo. Application of multivariate self-modeling curve resolution to the quatitation of trace levels of organophosphorus pesticides in natural waters from interlaboratory studies. J Chromatogr A 730 177-183, 1996. 

Extension of Self-Modeling Curve Resolution to Multiway Data MCR-ALS Simultaneous Analysis of Multiple... 

Jiang, J.H. and Ozaki, Y., Self-modeling curve resolution (SMCR) principles, techniques, and applications, Appl. Spectr. Rev., 37, 321-345, 2002. 

Tauler, R., Izquierdo-Ridorsa, A., and Casassas, E., Simultaneous analysis of several spectroscopic titrations with self-modeling curve resolution, Chemom. Intell. Lab. Sys., 18, 293-300, 1993. 

Wentzell, P.D., Wang, J., Loucks, L.F., and Miller, K.M., Direct optimization of self modeling curve resolution application to the kinetics of the permanganate-oxalic acid reaction, Can. J. Chem., 76, 1144-1155, 1998. 

Gemperline, P.J., Computation of the range of feasible solutions in self-modeling curve resolution algorithms, Anal. Chem., 71, 5398-5404, 1999. 

Amigo, J. M., Skov, T., Coello, J., Maspoch, S. Bro, R. (2008) Solving GC-MS problems with PARAFAC2. TrAC Trends in Analytical Chemistry, Vo. 27, No. 8, pp. 714-725 Awa, K., Okumura, T., Shinzawa, H., Otsuka, M. Ozaki, Y. (2008). Self-modeling Curve Resolution (SMCR) Analysis of Near-infrared (MR) limaging Data of Pharmaceutical Tablets. Analytica ChimicaActa, Vol. 619, No. 1, pp. 81-86 Bro, R. (2004). PARAFAC. Tutorial and applications. Chemometrics and Intelligent Laboratory Systems, Vol. 37, No. 2, pp. 149-171... 

Jiang, J.-H., Sasic, S., Yu, R.-Q. Ozaki, Y. (2003). Resolution of two-way data from spectroscopic monitoring of reaction or process systems by parallel vector analysis (PVA) and window factor analysis (WFA) inspection of the effect of mass balance, methods and simulations. Journal of Chemometrics, Vol. 17, No. 3, pp. 186-197 Jiang, J.-H., Liang, Y. Ozaki, Y. (2004). Principles and methodologies in self-modeling curve resolution. Chemometrics and Intelligent Laboratory Systems, Vol. 71, No. 1, pp. 1-12... 

Shinzawa, H., Jiang, J.-H., Iwahashi, M., Noda, I. Ozaki, Y. (2007). Self-modeling Curve Resolution (SMCR) by Particle Swarm Optimization (ISO). Analytica Chimica Acta, Vol. 595, No. 1-2, pp. 275-281... 

Table 1 Various algorithms for self-modeling curve resolution...

W. Windig, E. Jakab, J. M. Richards, and H. L. C. Meuzelaar, Anal. Chem., 59,317 (1987). Self-Modeling Curve Resolution by Factor Analysis of a Continuous Series of Pyrolysis Mass Spectra. 

Self-modeling curve resolution (SMCR) analysis was applied to on-line NIR spectra of the melt-extrusion transesteriflcation of ethylene/vinylacetate copolymer. SMCR techniques include orthogonal projection analysis (OPA) and simple-to-use interactive self-modeling mixture analysis (SIMPLISMA) [63]. 

Ozaki, Y, et al., Self-Modeling Curve Resolution Analysis of On-Line Vibrational Spectra of Polymerisation and Transesterification. Macroma/. Symp., 2002.184 229-247. 

Jalali-Heravi M, Parastar H, Ebrahimi-Najafabadi H. Self-modeling curve resolution techniques applied to comparative analysis of volatile components of Iranian saffron from different... 

Spectroscopic techniques can be applied for monitoring conversion. Nuclear-magnetic resonance (NMR) and Fourier-transform infrared (FTIR) can be applied as offline techniques. However, spectroscopic techniques are arguably most attractive if they can be applied online. For example, attenuated total reflectance (ATR) FTIR has been applied to monitor the copolymerization of butyl acrylate and vinylacetate (Jovanovic Dube, 2003). Raman spectroscopy, in combination with a self-modelling curve-resolution technique, has... 

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