Automated unmixing of comprehensive two-dimensional chemical separations with mass spectrometry

This paper proposes techniques to automate unmixing of coeluted chemicals in data produced by comprehensive two-dimensional gas chromatography (GCxGC) coupled with mass spectrometry (MS). The approach consists of three steps: i) measure the pureness of a region of interest, ii) count and locate the peak points of underlying compounds in impure regions, and iii) unmix the region into pure compounds using parallel factor analysis (PARAFAC). This approach has parametric controls that allow tuning to balance demands for performance and computational efficiency. Experiments with real and simulated data demonstrate the approach is effective in automating the analysis of coelutions in GCxGC/MS.