NMR spectral quantitation by principal component analysis

The use of principal component analysis (PCA) for simultaneous spectral qua ntitation of a single resonant peak across a series of spectra has gained p opularity among the NMR community. The approach is fast, requires no assump tions regarding the peak lineshape and provides quantitation even for peaks with very low signal-to-noise ratio. PCA produces estimates of all peak pa rameters: area, frequency, phase and linewidth. If desired, these estimates can be used to correct the original data so that the peak in all spectra h as the same lineshape. This ability makes PCA useful not only for direct pe ak quantitation, but also for processing spectral data prior to application of pattern recognition/classification techniques. This article briefly rev iews the theoretical basis of PCA for spectral quantitation, addresses issu es of data processing prior to PCA, describes suitable and unsuitable datas ets for PCA applications and summarizes the developments and the limitation s of the method. Copyright (C) 2001 John Wiley & Sons, Ltd.