Science Inventory

20190825 - Non-Targeted Screening of Wastewater for Water Reuse using Mass Spectrometry (ACS Fall 2019)

Citation:

Zweigenbaum, J., A. McEachran, A. Chao, AND A. Williams. 20190825 - Non-Targeted Screening of Wastewater for Water Reuse using Mass Spectrometry (ACS Fall 2019). American Chemical Society Fall Meeting, San Diego, CA, August 25 - 29, 2019. https://doi.org/10.23645/epacomptox.9820202

Impact/Purpose:

Presentation to the American Chemical Society 2019 fall meeting on prototype development using the US-EPA CompTox Chemicals Dashboard data and CFM-ID Fragment Prediction algorithms.

Description:

Non-Target Screening Using LC/Q-TOF MS and the EPA CompTox Chemical Dashboard is looking to detect compounds in water. It only detects LC/MS amenable compounds, so other techniques are needed (GC/MS). In this presentation we will be demonstrating Feasibility of Concept using the Agilent 6546 Quadrupole Time-of-Flight LC/MS in MS/MS mode. Non-targeted screening with high-resolution accurate-mass mass spectrometry (HRAM MS) can detect a mammoth number of organic compounds without having standards. As software tools develop this will provide tremendous capability to detect contaminants and assure quality. Prototype application integrating dashboard chemical content with Competitive Fragmentation Modeling for Metabolite Identification (CFM-ID) fragment prediction results enables screening 875,000 plus “MS Ready” compounds in complex samples - available only inside EPA at present and will be integrated to the CompTox Chemicals Dashboard in the future. The views expressed are those of the authors and do not necessary reflect the views or policies of the US EPA.

Record Details:

Record Type: DOCUMENT ( PRESENTATION/ SLIDE)
Product Published Date: 08/29/2019
Record Last Revised: 09/12/2019
OMB Category: Other
Record ID: 346634