title: Supporting metabolomics with adaptable software: design architectures for the end-user.
abstract: Large and disparate sets of LC-MS data are generated by modern metabolomics profiling initiatives, and while useful software tools are available to annotate and quantify compounds, the field requires continued software development in order to sustain methodological innovation. Advances in software development practices allow for a new paradigm in tool development for metabolomics, where increasingly the end-user can develop or redeploy utilities ranging from simple algorithms to complex workflows. Resources that provide an organized framework for development are described and illustrated with LC-MS processing packages that have leveraged their design tools. Full access to these resources depends in part on coding experience, but the emergence of workflow builders and pluggable frameworks strongly reduces the skill level required. Developers in the metabolomics community are encouraged to use these resources and design content for uptake and reuse.
authors.affiliation: Department of Biochemistry and Molecular Biology, University of Calgary, Alberta T2N 1N4, Canada.
authors.forename: Vladimir
authors.initials: V
authors.lastname: Sarpe
authors.affiliation: Department of Biochemistry and Molecular Biology, University of Calgary, Alberta T2N 1N4, Canada; Department of Chemistry, University of Calgary, Alberta T2N 1N4, Canada. Electronic address: dschriem@ucalgary.ca.
authors.forename: David C
authors.initials: DC
authors.lastname: Schriemer
mesh_terms: D000465:Algorithms; D000818:Animals; D006801:Humans; D013058:Mass Spectrometry / Q000379:methods*; D055432:Metabolomics / Q000379:methods*; D012984:Software