Boosting Untargeted Benchtop Volatilomics to the Next Level: Chiral Trapped-Headspace GC-QMS-IMS

For the characterization of complex, volatile organic compound (VOC)-rich food products, the combination of gas chromatography–quadrupole mass spectrometry–drift tube ion mobility spectrometry (GC-QMS-IMS) is a powerful technique, offering simultaneous detection by QMS and IMS. This hyphenation pairs characteristic drift times and soft ionization from the IMS section with specific m/z values for database substance identification from the QMS detector. A challenge so far in this approach was the typically substantially lower sensitivity of the QMS system in comparison with the IMS system. This is a limitation, in particular with regard to low‑to‑no sample preparation, static headspace-based approaches, as the QMS section often delivered inferior signal‑to‑noise ratio mass spectra with low database hit rates. The present approach describes a new untargeted, trapped-headspace (THS)-GC-QMS-IMS setup for an exhaustive VOC analysis of complex food, beverage, and flavor products and allows the classification of mango cultivars in combination with chemometric data evaluation. This approach is fortified by the use of chiral gas chromatography, where the separation of enantiomeric compounds adds significantly more useful features for machine learning approaches.