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

doi:10.1021/acs.analchem.0c03581

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

Department of Biomedical Sciences and Engineering

Research output: Contribution to journal › Review article › peer-review

37 Scopus citations

Abstract

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 language	English
Pages (from-to)	1912-1923
Number of pages	12
Journal	Analytical Chemistry
Volume	93
Issue number	4
DOIs	https://doi.org/10.1021/acs.analchem.0c03581
State	Published - 2 Feb 2021

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AU - Kechris, Katerina

AU - Kirkpatrick, Christine R.

AU - Li, Shuzhao

AU - Patti, Gary J.

AU - Renslow, Ryan S.

AU - Subramaniam, Shankar

AU - Verma, Mukesh

AU - Xia, Jianguo

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A Practical Guide to Metabolomics Software Development

Abstract

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