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Related Concept Videos

Mass Spectrometers01:16

Mass Spectrometers

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This lesson details the instrumentation of a mass spectrometer—a physical instrument to perform mass spectrometry on analyte molecules and record the characteristic mass spectra. This is achieved via three chief functions:
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Mass Analyzers: Overview01:13

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The mass analyzer is a crucial component of the mass spectrometer. In the ionization chamber, the vaporized sample is bombarded with a high-energy electron beam to generate a radical cation and further fragment into neutral molecules, radicals, and cations. A series of negatively charged accelerator plates accelerate the cations into the mass analyzer. The mass analyzer separates ions according to their mass-to-charge (m/z) ratios and then directs them to the detector. The common types of mass...
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Mass Spectrometry: Complex Analysis01:21

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Mass spectrometry is an important technique for the identification of pure compounds. However, it has some limitations for the analysis of complex mixtures, often due to excessive fragmentation making the spectrum too complicated to decipher. Mass spectrometry can be combined with suitable separation methods in sequence, forming hyphenated methods, which are useful in the analysis of complex mixtures.
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Updated: May 7, 2025

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

David J Degnan1, Daniel M Claborne2, Amanda M White2

  • 1Biological Sciences Division, University of Chicago, Illinois, Chicago, USA.

Rapid Communications in Mass Spectrometry : RCM
|December 31, 2024
PubMed
Summary

FREDA is a new web application that helps scientists analyze complex Fourier-transform mass spectrometry data without needing programming skills. It enables robust exploration and statistical comparison of molecular composition in various samples.

Keywords:
FT‐MSexploratory data analysisstatisticsweb application

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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.