FREDA: A Web Application for the Processing, Analysis, and Visualization of Fourier-Transform Mass Spectrometry Data

Area of Science:

• Analytical Chemistry
• Environmental Science
• Computational Chemistry

Background:

• Fourier-transform mass spectrometry (FT-MS) is crucial for analyzing complex organic mixtures like soil and petroleum.
• The growing demand for FT-MS data analysis necessitates advanced informatics tools for robust and reproducible exploration.

Purpose of the Study:

• To introduce FREDA, an interactive web application designed for FT-MS data analysis.
• To provide spectrometrists with a user-friendly platform for data processing and exploration without requiring statistical programming expertise.

Main Methods:

• FREDA processes FT-MS data, computes chemical properties, and facilitates statistical comparisons between samples.
• The application integrates with molecular identification tools like CoreMS for comprehensive analysis.
• It offers data filtering, exploratory data analysis, and downloadable reports detailing all conducted steps.

Main Results:

• FREDA was utilized to analyze FT-MS data from a soil microbiology study comparing two different soil depths.
• Kendrick, Gibbs free energy, and van Krevelen plots revealed differences between soil depths.
• G-tests confirmed statistically significant differences between the sample groups, all within the FREDA application.

Conclusions:

• FREDA is an open-source web application empowering users to explore FT-MS data and draw statistically valid conclusions.
• The application is accessible online with tutorial resources and its code is available on Github.