Several
thousand intentional and unintentional chemical releases
occur annually in the U.S., with the contents of almost 30% being
of unknown composition. When targeted methods are unable to identify
the chemicals present, alternative approaches, including non-targeted
analysis (NTA) methods, can be used to identify unknown analytes.
With new and efficient data processing workflows, it is becoming possible
to achieve confident chemical identifications via NTA in a timescale useful for rapid response (typically 24–72
h after sample receipt). To demonstrate the potential usefulness of
NTA in rapid response situations, we have designed three mock scenarios
that mimic real-world events, including a chemical warfare agent attack,
the contamination of a home with illicit drugs, and an accidental
industrial spill. Using a novel, focused NTA method that utilizes
both existing and new data processing/analysis methods, we have identified
the most important chemicals of interest in each of these designed
mock scenarios in a rapid manner, correctly assigning structures to
more than half of the 17 total features investigated. We have also
identified four metrics (speed, confidence, hazard information, and
transferability) that successful rapid response analytical methods
should address and have discussed our performance for each metric.
The results reveal the usefulness of NTA in rapid response scenarios,
especially when unknown stressors need timely and confident identification.