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Non-Targeted Analysis WebApp: A web-based tool for rapid chemical identification from nontargeted mass spectrometry data
Citation:
Chao, A., J. Minucci, M. Boyce, Tom Purucker, A. Williams, AND J. Sobus. Non-Targeted Analysis WebApp: A web-based tool for rapid chemical identification from nontargeted mass spectrometry data. American Chemical Society, San Diego, CA, March 20 - 24, 2022. https://doi.org/10.23645/epacomptox.19469360
Impact/Purpose:
N/A
Description:
Chemical monitoring has traditionally been performed by targeted analysis methods, which have limited coverage (100s to 1000s) of the chemical universe that they can positively identify. However, there are far more chemicals in commerce which may pose a risk to human health and the environment, especially when transformation products are taken into account. This has led to a focus on non-targeted analysis (NTA) methods utilizing high-resolution mass spectrometry (HRMS) as these methods have much broader chemical coverage but require more data interpretation to reach conclusive identifications. The process of generating proof-of-evidence to support an NTA identification is often laborious, limited in terms of supporting information, and difficult to document with ambiguous or unique methodology. To that end, we have developed a Python-based NTA web application (hereafter referred to as “the NTA WebApp”) which facilitates processing of NTA data in three main areas: (1) performing quality control on the data set, (2) drawing chemical information from multiple EPA databases (including physicochemical, exposure, toxicity, and HRMS spectral), and (3) generation of files which detail processing methodology, quality control metrics, and resulting chemical identifications with supporting metadata. To demonstrate functionality, we have utilized the NTA WebApp to process HRMS data generated from a well-characterized matrix sample representative of real-world exposure, resulting in chemical identifications in concordance with previous observations as well as novel identifications. Ultimately, the NTA WebApp represents a web-based tool that can support more confident and transparent work in not only exposure research, but all discovery-based NTA fields. Ongoing efforts to improve the NTA WebApp include broadening applicability to additional data formats (e.g., Orbitrap, MS^n), quantitative concentration estimates, visualization tools for results, and incorporation of new metadata for increased confidence in identifications made from the continually expanding chemical space within EPA’s CompTox Chemicals Dashboard. Abstract does not necessarily reflect Agency policy.
URLs/Downloads:
DOI: Non-Targeted Analysis WebApp: A web-based tool for rapid chemical identification from nontargeted mass spectrometry data
20220322 ACS WEBAPP PRESENTATION_FINAL.PDF (PDF, NA pp, 2593.347 KB, about PDF)