The life-critical
matrices of air and water are among the most
complex chemical mixtures that are ever encountered. Ultrahigh-resolution
mass spectrometers, such as the Orbitrap, provide unprecedented analytical
capabilities to probe the molecular composition of such matrices,
but the extraction of non-targeted chemical information is impractical
to perform via manual data processing. Automated non-targeted tools
rapidly extract the chemical information of all detected compounds
within a sample dataset. However, these methods have not been exploited
in the environmental sciences. Here, we provide an automated and (for
the first time) rigorously tested methodology for the non-targeted
compositional analysis of environmental matrices using coupled liquid
chromatography–mass spectrometric data. First, the robustness
and reproducibility was tested using authentic standards, evaluating
performance as a function of concentration, ionization potential,
and sample complexity. The method was then used for the compositional
analysis of particulate matter and surface waters collected from worldwide
locations. The method detected >9600 compounds in the individual
environmental
samples, arising from critical pollutant sources, including carcinogenic
industrial chemicals, pesticides, and pharmaceuticals among others.
This methodology offers considerable advances in the environmental
sciences, providing a more complete assessment of sample compositions
while significantly increasing throughput.