MathIOmica-MSViewer: a dynamic viewer for mass spectrometry files for Mathematica

Area of Science:

• Computational chemistry
• Bioinformatics
• Data visualization

Background:

• Mass spectrometry is a crucial analytical technique for identifying and quantifying molecules.
• Handling and visualizing large mass spectrometry datasets can be challenging.
• Standardized open formats like mzXML and mzML are essential for data sharing and reproducibility.

Purpose of the Study:

• To develop a user-friendly graphical interface for exploring mass spectrometry data.
• To facilitate the visualization and analysis of spectra from mzXML and mzML files.
• To enable efficient searching and filtering of spectral data.

Main Methods:

• Development of MathIOmica-MSViewer as a Mathematica add-on.
• Implementation of visualization tools for mass spectrometry spectra.
• Integration of search filters based on mass-to-charge ratio and retention time.
• Functionality to visualize precursor spectra linked to parent spectra.

Main Results:

• MathIOmica-MSViewer provides a simplified interface for mass spectrometry data exploration.
• The tool efficiently handles large mass spectrometry data files.
• Users can effectively search and filter spectra using mass-to-charge ratios and retention times.
• Visualization of precursor-parent spectrum relationships is supported.

Conclusions:

• MathIOmica-MSViewer enhances the usability of mass spectrometry data analysis.
• The tool supports efficient exploration and searching of spectral data.
• It is a valuable resource for researchers working with open-format mass spectrometry files.