Multivariate curve resolution applied to MS/MS data obtained from isomeric mixtures Original Research Article

Multivariate curve resolution (MCR) was applied to MS/MS data for modeling isomeric mixtures. A pentaquadrupole mass spectrometer consisting of three mass analyzing and two reaction quadrupoles was used to obtain a second-order data from mixtures of 2-, 3- and 4-ethylpyridine. MCR allowed recovering of the mass spectral profiles of the three isomers as well as the concentration distribution profiles. The results indicate that MCR is a suitable tool for MS/MS data analyses to distinguish and quantify the positional isomers in mixtures.