Approaches for assessing performance of high-resolution mass spectrometry-based non-targeted analysis methods

Area of Science:

• Analytical Chemistry
• Mass Spectrometry
• Metabolomics

Background:

• Non-targeted analysis (NTA) with high-resolution mass spectrometry (HRMS) detects unknown compounds.
• Lack of standardized performance assessment hinders NTA data interpretation and application.
• Existing metrics for targeted analysis provide context for NTA evaluation.

Purpose of the Study:

• To review and discuss approaches for assessing NTA method performance.
• To define NTA study objectives: sample classification, chemical identification, and quantitation.
• To stimulate discussion for developing improved NTA performance assessment procedures.

Main Methods:

• Summarized existing performance metrics from targeted analyses.
• Discussed promising approaches for NTA performance assessment, including strengths and caveats.
• Defined NTA study objectives to structure the discussion.

Main Results:

• Qualitative NTA performance (classification/identification) can use confusion matrices, but with limitations.
• Quantitative NTA performance can adapt targeted methods, accounting for additional experimental error.
• Areas for further development in NTA performance assessment were highlighted.

Conclusions:

• Standardized NTA performance assessment is crucial for reliable data interpretation.
• Improved assessment methods will enhance communication and utilization of NTA results.
• Further research is needed to develop and validate robust NTA performance metrics.