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Application of multivariate curve resolution methods to on-flow LC-NMR.

Wasim M, Brereton RG

School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, UK.

The application of evolving window factor analysis (EFA), subwindow factor analysis (SFA), iterative target transformation factor analysis (ITTFA), alternating least squares (ALS), Gentle, automatic window factor analysis (AUTOWFA) and constrained key variable regression (CKVR) to resolve on-flow LC-NMR data of eight compounds into individual concentration and spectral profiles is described. CKVR has been reviewed critically and modifications are suggested to obtain improved results. A comparison is made between three single variable selection methods namely, orthogonal projection approach (OPA), simple-to-use interactive self-modelling mixture analysis approach (SIMPLISMA) and simplified Borgen method (SBM). It is demonstrated that LC-NMR data can be resolved if NMR peak cluster information is utilised.

Published 22 November 2005 in J Chromatogr A, 1096(1): 2-15.
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