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High-Resolution Mass Spectrometry Quantification: Impact of Differences in Data Processing of Centroid and Continuum
L Vereyken1, L Dillen1, R J Vreeken1
1Janssen Research and Development, Turnhoutseweg 30, 2340, Beerse, Belgium.
Journal of the American Society for Mass Spectrometry
|December 19, 2018
Summary
High-resolution mass spectrometry (HRMS) enables quantitative analysis by extracting ions within narrow windows. This study evaluates different processing methods and software, providing guidelines for optimal HRMS data analysis.
Area of Science:
- Analytical Chemistry
- Mass Spectrometry
- Biomolecular Analysis
Background:
- High-resolution mass spectrometry (HRMS) is increasingly used for quantitative analysis due to its comprehensive data acquisition.
- Transitioning from traditional triple quadrupole systems to HRMS necessitates new data processing strategies.
- Quantitative HRMS relies on narrow mass extraction windows, differing from selected or multiple reaction monitoring.
Purpose of the Study:
- To investigate the impact of various data processing parameters on quantitative HRMS results.
- To compare the performance of different HRMS platforms and software packages for quantitative analysis.
- To provide guidelines for optimal HRMS data processing, focusing on mass extraction window selection.
Main Methods:
- Quantitative analysis of small molecule compounds in plasma samples using HRMS.
- Comparison of data processing using centroid vs. continuum data and theoretical vs. measured accurate mass.
- Evaluation of data processed by four different software packages (Sciex Analyst® TF, Waters Masslynx, Waters Unifi, Thermo Xcalibur) on three HRMS platforms (Sciex QToF, Waters QToF, Thermo Orbitrap).
Main Results:
- Differences in data processing parameters significantly impact quantitative HRMS results.
- Vendor-specific software and data handling methods introduce variability in quantitative outcomes.
- Optimal selection of mass extraction windows is crucial for accurate and reproducible HRMS quantification.
Conclusions:
- The choice of data processing parameters, software, and HRMS platform affects quantitative accuracy and precision.
- Guidelines are provided to aid analysts in selecting optimal mass extraction windows for both continuum and centroided HRMS data.
- Standardized processing methods are needed to ensure reliable quantitative results in HRMS analysis.
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