Citation:

Williams, A. AND J. Sobus. Applications of the US EPA CompTox Chemicals Dashboard to support mass spectrometry and breath research. Edition 2nd, Chapter 39, Breathborne Biomarkers and the Human Volatilome. Elsevier B.V., Amsterdam, Netherlands, , 649-661, (2020). https://doi.org/10.1016/B978-0-12-819967-1.00039-6

Impact/Purpose:

This book chapter describes the potential benefits of using the CompTox Chemicals Dashboard to support breath research, specifically those utilizing mass spectrometry as an analytical technique. The Dashboard, in the form of a freely accessible web-based application, is a rich resource of chemical-related data and, with the search capabilities already available, can be applied to structure identification using mass and formula-based searching. This application to breath research is supported by the availability of appropriate chemical datasets associated with this domain of research, especially the expansion of a “volatilome” dataset. This is underway at present with the community of researchers being encouraged to contribute to its growth. The addition of new data and functionality, especially the ability to search experimental spectra against in silico fragmentation spectra, offers an additional approach for ranking of candidates. By combining advanced search functionality and rich data streams to increase certainty of identification in NTA, the Dashboard provides a valuable resource for the mass spectrometry NTA community and for breath research.

Description:

The identification of volatile compounds detected through breath sampling is generally performed using mass spectrometry. The data, including extracted masses, formulae and retention indices, coupled with searching against reference databases, is 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 mass spectrometry 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 mass spectrometry 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 makes the Dashboard a valuable tool in the armory. The application of the Dashboard to support breath research using mass spectrometry is discussed and future developments are outlined. The views expressed in this paper are those of the authors and do not necessarily reflect the views or policies of the U.S. Environmental Protection Agency.

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