You are here:
Adapting and adopting cheminformatics tools to support mapping chemical space coverage in non-targeted analysis (ACS)
Citation:
Lowe, C., G. Black, J. Sobus, AND A. Williams. Adapting and adopting cheminformatics tools to support mapping chemical space coverage in non-targeted analysis (ACS). ACS, Chicago, IL, August 21 - 25, 2022. https://doi.org/10.23645/epacomptox.20993347
Impact/Purpose:
N/A
Description:
Non-targeted analysis (NTA) using high-resolution mass spectrometry allows for the detection and identification of chemical compounds without a priori knowledge of the chemical constituents of the sample. Unlike targeted approaches wherein the entire chemical universe is well defined, the chemical space of any non-targeted method is an ambiguous, multidimensional space consisting of chemicals within a swath of physicochemical property ranges. Understanding and communicating the size and breadth of this chemical space remains challenging and non-standardized. This presentation will provide the framework for a Chemical Space Mapping tool and discuss how steps such as sample collection, preparation, data acquisition, processing, and filtering steps influence the types of chemicals that are detected and identified. The Chemical Space Mapping Tool aims to incorporate these influential processes to provide a subset of chemicals plausibly present, extractable, detectable, and identifiable in any given NTA research project. The Tool will utilize a suite of chemometric tools, many of which are already established, to create these subset lists of chemicals based on NTA workflows. This knowledge can improve the accuracy of reporting and performance metrics, promote discussion, and perhaps provide a better understanding of true and false negatives, and overall provides context for methods and results. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.
URLs/Downloads:
DOI: Adapting and adopting cheminformatics tools to support mapping chemical space coverage in non-targeted analysis (ACS)
CHEMSPACE_ACS_2022_FINAL.PDF (PDF, NA pp, 4743.108 KB, about PDF)