Application of multivariate curve resolution methods to on-flow LC-NMR.
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.
Wasim
Mohammad
M
School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, UK.
Brereton
Richard G
RG
D002853:Chromatography, Liquid / Q000379:methods*; D005163:Factor Analysis, Statistical; D005650:Fumarates / Q000302:isolation & purification; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008298:Maleates / Q000302:isolation & purification; D015999:Multivariate Analysis; D009284:Naphthols / Q000302:isolation & purification; D010647:Phenyl Ethers / Q000302:isolation & purification; D012044:Regression Analysis
D005650:Fumarates; D008298:Maleates; D009284:Naphthols; D010647:Phenyl Ethers; C035088:diethyl fumarate; C014476:diethyl maleate