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Supporting metabolomics with adaptable software: design architectures for the end-user.

Vladimir Sarpe¹, David C Schriemer²

¹Department of Biochemistry and Molecular Biology, University of Calgary, Alberta T2N 1N4, Canada.

Current Opinion in Biotechnology

|November 22, 2016

Summary

Modern metabolomics requires ongoing software development for innovation. New frameworks enable users to create or adapt tools for liquid chromatography-mass spectrometry (LC-MS) data analysis, promoting wider adoption.

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Area of Science:

Metabolomics
Computational Biology
Analytical Chemistry

Background:

Metabolomics profiling generates large, diverse liquid chromatography-mass spectrometry (LC-MS) datasets.
Existing software aids compound annotation and quantification but requires further development for methodological innovation.

Purpose of the Study:

To introduce a new paradigm for metabolomics software development.
To encourage the creation and reuse of LC-MS data processing tools.

Main Methods:

Leveraging advances in software development practices.
Utilizing organized frameworks and design tools for building utilities and workflows.
Illustrating with examples of LC-MS processing packages.

Main Results:

Emergence of workflow builders and pluggable frameworks lowers the skill barrier for end-users.
Resources are available to support the development and redeployment of metabolomics software utilities.

Conclusions:

The metabolomics community should adopt these resources for developing and sharing LC-MS data analysis tools.
Continued software development is crucial for advancing metabolomics research and sustaining innovation.