Abstract
The identification of volatile compounds detected through breath sampling is generally performed using mass spectrometry (MS). The data, including extracted masses, formulae, and retention indices, coupled with searching against reference databases, are essential for the identification of candidate chemicals detected in the breath. The application of cheminformatics approaches to support this chemical identification process is an increasingly important component of MS analyses. The US EPA CompTox Chemicals Dashboard is a rich repository of chemistry- and environmental toxicology–related data for ∼875,000 chemical substances and delivers specific functionality to support MS analyses. Flexible search capabilities, the aggregation of chemical lists of interest to defined areas of research, and the ability to use metadata-based candidate ranking make the Dashboard a valuable tool in the armory of biomarker discovery studies. The application of the Dashboard to support breath research using MS is discussed and future developments are outlined.
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