Resolving batch chromatographic overlapping peaks of flavoring essence using stepwise key spectrum selection

Abstract

Stepwise key spectrum selection (SKSS) was introduced to resolve batch overlapping peaks from gas chromatography–mass spectrometry (GC–MS) analysis of ten batch tobacco flavoring samples in different storage times. Resolution was implemented on a software platform that embedded the SKSS method. The data from GC–MS analysis of the samples were saved and prepared in ASCII files and then were inputted into the software platform for visual inspections. The data segment with overlapping peaks was precut for subsequent analysis. Spectral background in the data was removed using a linear fitting of the baseline. Four components in the overlapping peaks were automatically detected by the SKSS method. The resolution of the concentration profiles and spectra of the four components was conducted by setting only one parameter, the negative area ratio, as 0.01. The fixed size moving window evolving factor analysis and evolving factor analysis were applied to validate the resolved concentration profiles. The resolved mass spectra were validated by the searched standard through library search at the pure component regions revealed by the resolved concentration profiles. The results showed that the SKSS method could be a simple but powerful tool in resolving batch chromatographic overlapping peaks.