Parameter selection for peak alignment in chromatographic sample profiling: objective quality indicators and use of...

Area of Science:

• Analytical Chemistry
• Metabolomics
• Data Processing

Background:

• Chromatographic profiling requires accurate peak alignment due to system-induced peak shifts.
• Current alignment algorithms involve subjective parameter selection, impacting result quality.

Purpose of the Study:

• To develop an objective strategy for evaluating the quality of chromatographic peak alignment.
• To enhance the reliability and reproducibility of metabolomics data analysis.

Main Methods:

• Utilized a strategy employing spiked and non-spiked control samples for alignment quality assessment.
• Tested the method on a metabolomics dataset using Markerlynx, MZmine, and MetAlign software.

Main Results:

• The developed strategy objectively assesses peak alignment quality without analyst interference.
• Demonstrated the method's ability to evaluate system, method, and alignment quality.

Conclusions:

• The new strategy provides an objective measure for peak alignment quality in chromatography.
• This method is a valuable tool for handling chromatography-based metabolomics data.