Fragmentation Trees for Automated de novo Interpretation of Impure Electron Ionization Spectra from Gas Chromatographic Complex Mixture Analysis—Chemical Deconvolution

This work evaluated the performance of 2D LC variant using a QToF setup instead of a triple quadrupole mass spectrometer for the analysis of drug of abuse in urine targeting low and sub ppb level.

In this study, we are examining the potential for high resolution accurate mass 7250 GC/Q-TOF equipped with low energy EI source, for both quantitative and screening aspects of doping control and forensic drugs applications.

We developed an automated sample preparation protocol based on a robotic platform PAL RTC (CTC Analytics AG, Zwingen Switzerland), which represent a modified Bligh and Dyer method producing samples for both hydrophilic metabolomics using GC-MS and lipidomics using SFC-MS simultaneously.