Automated identification of unknown doping agents in confiscation samples by flow-injection mass spectrometry and mass spectral library searches.

Rapid and accurate identification of unknown compounds within suspicious samples confiscated for sports doping control and law enforcement drug testing is critical, but such analyses are often conducted manually and can be time-consuming. Here, we report a methodology for automated identification of unknown substances in confiscation samples by rapid automatic flow-injection analysis on a liquid chromatography coupled to high-resolution mass spectrometry system and identifying unknown compounds with Compound Discoverer software. The developed methodology was validated by comparing the automated identification results with those obtained from manual syringe-infusion experiments and manual tandem mass spectral library searches. The automated methodology resulted in far higher throughput and remarkably shorter turnaround time for analysis when compared with manual procedures and, in most cases, yielded more compounds. As this is the first such report to the authors' knowledge, this methodology may potentially transform analysis of confiscated samples in sports doping control and law enforcement drug testing.