Automated compound classification for ambient aerosol sample separations using comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry.

Comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry (GCxGC-TOF-MS) is useful in analyzing complex samples, such as the semi-volatile organic compounds (SVOC) in daily aerosol samples collected in Augsburg, Germany. For efficient routine analysis, a partial classification system based on mass spectra has been proposed to group compounds into substance classes. Classifiers based on fragmentation patterns, retention time, and spectral transformations are incorporated into software scripts for automated classification. Fragmentation pattern rules are also applied to an aerosol sample analyzed using direct thermal desorption (DTD)-GCxGC-TOF-MS and a non-traditional column combination.