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Peak-Tracking Algorithm for Use in Automated Interpretive Method-Development Tools in Liquid Chromatography.

Bob W J Pirok1,2, Stef R A Molenaar1, Liana S Roca1

  • 1van 't Hoff Institute for Molecular Sciences, Analytical Chemistry Group , University of Amsterdam , Science Park 904 , 1098 XH Amsterdam , The Netherlands.

Analytical Chemistry
|November 7, 2018
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Summary
This summary is machine-generated.

A new algorithm tracks chromatographic peaks across different liquid chromatography-mass spectrometry methods. This tool accurately predicts retention parameters, improving data analysis for complex samples like isomers.

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Area of Science:

  • Analytical Chemistry
  • Chromatography
  • Mass Spectrometry

Background:

  • Accurate peak identification and tracking are crucial for analyzing complex mixtures in chromatography.
  • Comparing chromatograms from different methods or samples can be challenging due to variations in retention times and peak shapes.

Purpose of the Study:

  • To develop a robust peak-tracking algorithm for liquid chromatography-mass spectrometry (LC-MS) data.
  • To enable reliable pairing of chromatographic peaks across diverse analytical conditions and samples.
  • To create a fast-track version for efficient method development and optimization in chromatography.

Main Methods:

  • Developed a peak-tracking algorithm utilizing spectrometric information, statistical moments of chromatographic peaks, and relative retention.
  • Incorporated time-saving preselection protocols for processing similar chromatograms during method optimization.
  • Applied the algorithm to analyze chromatograms of samples containing isomers under varying gradient conditions.

Main Results:

  • The algorithm successfully tracked chromatographic peaks across significantly different LC-MS methods and samples.
  • A prediction error of less than 1% was achieved for retention parameters derived from automatically tracked peaks.
  • The fast-track version proved effective for processing chromatograms during mobile-phase gradient optimization.

Conclusions:

  • The developed peak-tracking algorithm provides accurate and reliable retention parameter prediction.
  • This method enhances the comparability of chromatographic data obtained under different experimental conditions.
  • The algorithm is a valuable tool for accelerating chromatographic method development and sample analysis, particularly for isomers.