Non-targeted analysis (NTA) using high-resolution mass spectrometry allows for the detection and identification of chemical compounds without <i>a priori</i> 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. For example, sample collection, preparation, and NTA data acquisition, processing, and filtering steps will all influence the types of chemicals that are detected and identified. Accordingly, it is challenging to assess whether analyte non-detection in an NTA study indicates true absence in a sample (above a detection limit) or is a false negative result driven by limitations of the workflow. This presentation will provide an overview of existing and recently developed cheminformatic tools which, in combination with existing analytical tools, can be used to quantify the likelihood of correct compound detection based on the chemical space of the NTA workflow.

Adapting and adopting cheminformatics tools to support mapping chemical space coverage in non-targeted analysis

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ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.