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Uncertainty estimation strategies for quantitative non-targeted analysis.

Louis C Groff1,2, Jarod N Grossman3,4, Anneli Kruve5

  • 1US Environmental Protection Agency, 109 TW Alexander Dr., Research Triangle Park, NC, 27711, USA. groff.louis@epa.gov.

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Summary
This summary is machine-generated.

New statistical methods improve quantitative non-targeted analysis (qNTA) for chemical risk assessment. These methods provide confidence limits for chemical concentrations, advancing the use of high-resolution mass spectrometry (HRMS) data.

Keywords:
ENTACTExposureHRMSNTAQuantitativeUncertainty

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Area of Science:

  • Environmental Chemistry
  • Analytical Chemistry
  • Computational Chemistry

Background:

  • Non-targeted analysis (NTA) is crucial for chemical discovery but lacks robust quantitation methods.
  • Estimating chemical concentrations with confidence limits is a significant challenge in NTA.
  • Existing methods struggle to provide reliable quantitative data for risk characterization.

Purpose of the Study:

  • To develop and evaluate novel statistical methods for quantitative NTA (qNTA).
  • To enable confident estimation of chemical concentrations and their confidence limits using HRMS data.
  • To assess the performance of these methods in the context of chemical risk characterization.

Main Methods:

  • Utilized EPA's ENTACT high-resolution mass spectrometry (HRMS) data.
  • Implemented two qNTA methods: bounded response factor and ionization efficiency estimation.
  • Employed non-parametric bootstrap and ionization efficiency predictions to estimate response factors (RFs).

Main Results:

  • Traditional calibration curves yielded upper confidence limits within ~tenfold of true concentrations.
  • The ionization efficiency method resulted in ~60-120-fold errors.
  • The bounded response factor method showed ~130-150-fold errors.
  • Both qNTA methods provided confidence limit estimation strategies.

Conclusions:

  • Successfully implemented confidence limit estimation strategies to support qNTA.
  • This work is a critical step towards using NTA data for risk-based assessments.
  • Further refinement of qNTA methods is needed for improved accuracy in chemical quantitation.