You are here:
Open Science for Identifying “Known Unknown” Chemicals
Citation:
Schymanski, E. AND A. Williams. Open Science for Identifying “Known Unknown” Chemicals. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, 51(10):5357-5359, (2017). https://doi.org/10.1021/acs.est.7b01908
Impact/Purpose:
A viewpoint article on open methods for identifying "known unknown" chemicals in the environment
Description:
High resolution mass spectrometry (HR-MS) has expanded assessment of chemical exposure in the environment well beyond screening for a limited subset of target (“known”) chemicals. “Suspect screening” has evolved into an efficient and popular way to screen for hundreds to thousands of chemicals of interest (the “known unknowns” or “suspects”) in complex samples, based initially only on their molecular formula and the resulting calculated exact mass [1]. However, the exact mass is insufficient evidence for unequivocal identification [2]. Challenges facing comprehensive suspect screening include increasing chemicals of interest (tens of thousands), ever-decreasing detection limits and thus increasing false positives. Addressing these challenges requires advanced chemical curation, metadata collection, calculation of physicochemical properties and gathering of analytical evidence to support/reject tentative identifications [2]. A foundation of cheminformatics tools and database resources available to the community will enable access to and exchange of information between diverse communities and the pooling of resources towards a common good. Thus, open science, especially Open Data, Open Source and Open Standards (ODOSOS), is poised to play a pivotal role in the evolution of suspect screening.
