A Practical Guide to Metabolomics Software Development

Hui Yin Chang, Sean M. Colby, Xiuxia Du, Javier D. Gomez, Maximilian J. Helf, Katerina Kechris, Christine R. Kirkpatrick, Shuzhao Li, Gary J. Patti, Ryan S. Renslow, Shankar Subramaniam, Mukesh Verma, Jianguo Xia, Jamey D. Young

Research output: Contribution to journalReview articlepeer-review


A growing number of software tools have been developed for metabolomics data processing and analysis. Many new tools are contributed by metabolomics practitioners who have limited prior experience with software development, and the tools are subsequently implemented by users with expertise that ranges from basic point-and-click data analysis to advanced coding. This Perspective is intended to introduce metabolomics software users and developers to important considerations that determine the overall impact of a publicly available tool within the scientific community. The recommendations reflect the collective experience of an NIH-sponsored Metabolomics Consortium working group that was formed with the goal of researching guidelines and best practices for metabolomics tool development. The recommendations are aimed at metabolomics researchers with little formal background in programming and are organized into three stages: (i) preparation, (ii) tool development, and (iii) distribution and maintenance.

Original languageEnglish (US)
Pages (from-to)1912-1923
Number of pages12
JournalAnalytical Chemistry
Issue number4
StatePublished - Feb 2 2021
Externally publishedYes

ASJC Scopus subject areas

  • Analytical Chemistry

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