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OptiMS: An Accessible Program for Automating Mass Spectrometry Parameter Optimization and Configuration.

Peter J H Williams1, Ian C Chagunda1, J Scott McIndoe1

  • 1Department of Chemistry, University of Victoria, PO Box 1700 STN CSC, Victoria, BC V8W 2Y2, Canada.

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Summary

Optimizing mass spectrometer parameters is crucial for data quality but often difficult. OptiMS, an open-source software, simplifies and accelerates this process, improving mass spectrometry results and reducing detection limits.

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Area of Science:

  • Analytical Chemistry
  • Spectroscopy

Background:

  • Mass spectrometers possess numerous user-adjustable parameters influencing spectral data quality.
  • Suboptimal parameter selection is common due to complexity and time constraints, compromising analytical results.

Purpose of the Study:

  • To develop an efficient, user-friendly software solution for optimizing mass spectrometer parameters.
  • To address limitations of existing software, including cost, performance, and functionality.

Main Methods:

  • Developed OptiMS, an open-source, cross-platform program for automated parameter optimization.
  • Demonstrated OptiMS efficacy across multiple mass spectrometry systems.
  • Implemented features for maximizing user-defined metrics and running parameter sequences.

Main Results:

  • OptiMS successfully and rapidly optimized instrument parameters autonomously.
  • Achieved significant improvements in signal stability and signal-to-noise ratio.
  • Reduced the limit of detection, enabling the observation of previously undetectable species.

Conclusions:

  • OptiMS provides a simplified, accelerated, and accurate method for determining optimal mass spectrometer parameters.
  • The software enhances data quality and reduces user workload in mass spectrometry analysis.
  • OptiMS facilitates the discovery of low-abundance analytes through improved detection limits.