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A Novel Chemical-Space-Dependent Strategy for Compound Selection in Non-target LC-HRMS Method Development Using

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Summary

A new data-driven strategy enhances chemical analysis by unbiasedly sampling diverse structures for non-targeted analysis (NTA) using liquid chromatography-high-resolution mass spectrometry (LC-HRMS). This approach expands measurable chemical space coverage for environmental and exposome research.

Keywords:
Chemical SpaceEmerging ContaminantsExposomicsIonization EfficiencyLiquid ChromatographyMass SpectrometryMobilityNon-target Analysis

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Area of Science:

  • Environmental Chemistry
  • Analytical Chemistry
  • Computational Chemistry

Background:

  • The virtual chemical space is rapidly expanding, including environmental contaminants.
  • Non-targeted analysis (NTA) using LC-HRMS is vital for measuring broad chemical regions.
  • Current NTA methods using internal standards struggle with large, diverse chemical spaces.

Purpose of the Study:

  • To develop a data-driven strategy for unbiasedly sampling diverse chemical structures for NTA LC-HRMS method development.
  • To maximize physicochemical and structural diversity in candidate compound lists.
  • To enhance the measurable chemical space coverage for NTA.

Main Methods:

  • Utilized a data-driven workflow for unbiased sampling from extensive chemical spaces (e.g., U.S. EPA's CompTox).
  • Employed precomputed PubChem descriptors (e.g., molecular weight, XLogP) to maximize diversity.
  • Predicted LC-HRMS compatibility using molecular fingerprints for mobility and ionization efficiency.

Main Results:

  • Generated measurable compound lists (MCLs) with broad, heterogeneous coverage.
  • Achieved greater chemical coverage and predicted LC-HRMS applicability compared to conventional methods.
  • Demonstrated enhanced NTA method development, validation, and boundary assessment capabilities.

Conclusions:

  • The presented strategy offers a robust framework for expanding NTA's measurable chemical space while preserving diversity.
  • This approach provides broader coverage for environmental and exposome contaminant analysis.
  • Enables more comprehensive assessment of chemical exposures.