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Identifying Complex Mixtures in the Environment with Cheminformatics and Non-targeted High Resolution Mass Spectrometry (SETAC NA Focused Topic Meeting : Risk Assessment of Chemical Mixtures)
Citation:
Schymanski, E., A. Williams, AND J. Hollender. Identifying Complex Mixtures in the Environment with Cheminformatics and Non-targeted High Resolution Mass Spectrometry (SETAC NA Focused Topic Meeting : Risk Assessment of Chemical Mixtures). Presented at SETAC North America, Denver, CO, September 06 - 08, 2017.
Impact/Purpose:
presentation at the SETAC North America Focused Topic Meeting Sep 2017: Risk Assessment of Chemical Mixtures
Description:
Non-target high resolution mass spectrometry techniques combined with advanced cheminformatics offer huge potential for exploring complex mixtures in our environment – yet also offers plenty of challenges. Peak inventories of several non-target studies from within Europe reveal that only a few percent of detected masses can be assigned to “known” compounds, with several thousand peaks remaining unidentified. Mass-based homologue screening shows that many of these peaks are an interconnected web and pointing towards complex mixtures as a likely origin. Homologue screening in wastewater studies confirms this for several surfactant series. Meanwhile, observed effects in many samples cannot be fully clarified with known substances and, in many cases, are also attributable to complex mixtures. Improved identification and assessment is hampered by the difficulty in exchanging information on these substances, yet incorporating expert chemical knowledge will be vital to unravelling the identities of these “unknowns” and assessing the relevance of these mixtures. The collaborative efforts between the US EPA’s CompTox Chemistry Dashboard (https://comptox.epa.gov/) and the NORMAN Network’s Suspect Exchange (http://www.norman-network.com/?q=node/236) and MassBank (www.massbank.eu) initiatives showcase how improved information exchange can help push the boundaries of the possible. This will help turn the “unknowns” into “knowns” for improved assessment of complex mixtures in the environment.
URLs/Downloads:
SCHYMANSKI_ABSTRACT_DENVER_SEPT2017_V3_FINAL.PDF (PDF, NA pp, 117.73 KB, about PDF)SETAC_FTM_MIXTURES_CHEMINFHRMS_SCHYMANSKI_SEPT2017_FINAL_M.PDF (PDF, NA pp, 7611.948 KB, about PDF)