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Taming the wild west of NTA: advancement of tools & applications
Citation:
Ulrich, E., A. Chao, C. Lowe, J. Sloop, J. Sobus, AND H. Whitehead. Taming the wild west of NTA: advancement of tools & applications. LC-MS/MS Workshop, Buffalo, NY, September 24 - 25, 2023. https://doi.org/10.23645/epacomptox.24175221
Impact/Purpose:
N/A
Description:
We’ve heard that non-targeted analysis (NTA) is like the wild west, lacking standardized protocols for a somewhat lawless experience. So how do we tame NTA into something more beneficial and useful? Brilliant minds are working on this exact challenge by expanding to new realms and developing useful tools to make NTA methods and data more understandable, transparent, reproducible, and perhaps a little more civilized. This presentation will describe a few of the efforts undertaken by US EPA scientists and collaborators. Discovering the identity of unknown chemical contaminants in the environment with mass spectrometry is not new. This process is improved with technological advances in high resolution mass spectrometry, but such methods have yet to be applied to a real-world emergency response scenario (e.g., chemical spills). Recently, a framework and mock scenarios (including method optimization) were developed and published as a proof of concept. This work especially sought to overcome time constraints and relay confidence of the chemical identification. Furthermore, a plethora of new tools and strategies have and continue to be developed. Best Practices for NTA (formerly Benchmarking and Publications, BP4NTA) continues a figurative roundup of information, resources, and community to NTA practitioners and tenderfoots. BP4NTA has and is crafting solutions for NTA challenges including communicating performance of NTA methods, communicating results of NTA studies (Study Reporting tool, SRT), and planning studies with appropriate sample replicates and QA/QC to answer research hypotheses (Study Planning Tool, SPT). Meanwhile at EPA, researchers are developing tools such as: a Web Application to transparently and consistently process data; NTA chemical space coverage algorithms (which includes databasing methods and spectra) to make non-detects more understandable; and quantitative NTA (qNTA) approaches (including selection of representative chemical standards) to better allow for use in decision making contexts. Separately, these efforts make both big and small improvements for the field of NTA, but together, will revolutionize the science. This abstract does not necessarily reflect Agency policy.
URLs/Downloads:
DOI: Taming the wild west of NTA: advancement of tools & applications
PRESENTATION.PDF (PDF, NA pp, 3963.89 KB, about PDF)