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Updated: Apr 5, 2026

A Strategy for Sensitive, Large Scale Quantitative Metabolomics

A Strategy for Sensitive, Large Scale Quantitative Metabolomics

Published on: May 27, 2014

MassCascade: Visual Programming for LC-MS Data Processing in Metabolomics.

Stephan Beisken¹, Mark Earll², David Portwood²

¹European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI) Welcome Trust, Genome Campus, Hinxton, Cambridgeshire, UK.

Molecular Informatics

|August 18, 2015

Summary

This summary is machine-generated.

MassCascade is an open-source Java library for processing liquid chromatography-mass spectrometry (LC-MS) data in metabolomics. Its KNIME plugin enables visual programming for complex LC-MS data analysis workflows.

Keywords:

Data analysis Mass spectrometry Metabolomics Workflow platform

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Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS

Published on: March 14, 2013

Area of Science:

Metabolomics
Bioinformatics
Analytical Chemistry

Background:

Liquid chromatography-mass spectrometry (LC-MS) is crucial for analyzing small molecules in biological systems.
Current LC-MS data analysis relies on custom pipelines integrating multiple software tools.
Workflow environments offer integrated solutions for complex data processing.

Purpose of the Study:

To introduce MassCascade, a modular Java library for LC-MS data processing.
To present a KNIME plugin for MassCascade, enabling visual programming of LC-MS workflows.
To simplify and enhance the analysis of metabolomics data.

Main Methods:

Development of MassCascade as a modular Java library integrating common LC-MS algorithms.
Encapsulation of MassCascade functions into a KNIME plugin for graphical workflow integration.
Validation of the MassCascade library using publicly available LC-MS datasets.

Main Results:

MassCascade provides a modular back-end for LC-MS data processing.
The KNIME plugin allows intuitive, visual construction of complex analysis workflows.
The software integrates seamlessly with other KNIME nodes for statistical analysis.

Conclusions:

MassCascade offers an open-source, modular solution for LC-MS data processing in metabolomics.
The KNIME plugin simplifies complex workflow creation without requiring programming knowledge.
This approach enhances the accessibility and efficiency of LC-MS data analysis.