Fragmentation Trees for Automated de novo Interpretation of Impure Electron Ionization Spectra from Gas Chromatographic Complex Mixture Analysis—Chemical Deconvolution
Poster Jun 12, 2015
Kevin Siek, Vasily Makarov, Viatcheslav Artaev, Dmitry Mazur, Albert T. Lebedev
-Impure spectra contain signals from multiple analytes or signals unrelated to the main analyte, due to propinquitous coelution that confounds purely mathematical de-coelution. Some such spectra are expected in complex sample analysis.
-Impure spectra may impede manual or automated interpretation and beget false assignments or other failures.
-Chemical information within high-resolution spectra can assist mathematical de-coelution and facilitate analyte identification.
Sport Doping Screening in Biological Matrices by Multi-Dimensional LC-QToFPoster
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.READ MORE
Analysis of Doping and Forensic Drugs in Urine Using High-Resolution GC/Q-TOFPoster
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.READ MORE
Automation of Sample Preparation for Metabolomic Analysis Using Robotic PlatformPoster
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.READ MORE