Smart Suspect Screening
The detection and identification of unknown transformation products (TPs) of a known parent compound in environmental samples requires so-called screening methods which involve liquid chromatography-high resolution-mass spectrometry (LC-HRMS).
One possible strategy is the so-called non-target-screening. The detection/selection of the signals belonging to the TPs of interest often fails in complex environmental sample, because the number and intensity of matrix signals can be very high.
We have developed an alternative approach, the so-called Smart-Suspect-Screening. In this approach a large number of TPs is generated in laboratory experiments and analyzed by LC-HRMS. These LC-HRMS data (exact masses, fragment ions, retention times) are then used to search for agreement in the data of the environmental samples. In certain cases such laboratory experiments can even be used to quantify the TPs in environmental samples.