@Article{IPB-2355, author = {Emami Khoonsari, P. and Moreno, P. and Bergmann, S. and Burman, J. and Capuccini, M. and Carone, M. and Cascante, M. and de Atauri, P. and Foguet, C. and Gonzalez-Beltran, A. and Hankemeier, T. and Haug, K. and He, S. and Herman, S. and Johnson, D. and Kale, N. and Larsson, A. and Neumann, S. and Peters, K. and Pireddu, L. and Rocca-Serra, P. and Roger, P. and Rueedi, R. and Ruttkies, C. and Sadawi, N. and Salek, R. M. and Sansone, S.-A. and Schober, D. and Selivanov, V. and Thévenot, E. A. and van Vliet, M. and Zanetti, G. and Steinbeck, C. and Kultima, K. and Spjuth, O.}, title = {{Interoperable and scalable data analysis with microservices: Applications in Metabolomics}}, year = {2019}, journal = {Bioinformatics}, doi = {10.1093/bioinformatics/btz160}, url = {https://dx.doi.org/10.1093/bioinformatics/btz160}, abstract = {MotivationDeveloping a robust and performant data analysis workflow that integrates all necessary components whilst still being able to scale over multiple compute nodes is a challenging task. We introduce a generic method based on the microservice architecture, where software tools are encapsulated as Docker containers that can be connected into scientific workflows and executed using the Kubernetes container orchestrator.ResultsWe developed a virtual research environment which facilitates rapid integration of new tools and developing scalable and interoperable workflows for performing metabolomics data analysis. The environment can be launched on-demand on cloud resources and desktop computers. IT-expertise requirements on the user side are kept to a minimum, and workflows can be re-used effortlessly by any novice user. We validate our method in the field of metabolomics on two mass spectrometry, one nuclear magnetic resonance spectroscopy and one fluxomics study. We showed that the method scales dynamically with increasing availability of computational resources. We demonstrated that the method facilitates interoperability using integration of the major software suites resulting in a turn-key workflow encompassing all steps for mass-spectrometry-based metabolomics including preprocessing, statistics, and identification. Microservices is a generic methodology that can serve any scientific discipline and opens up for new types of large-scale integrative science.Availability and ImplementationThe PhenoMeNal consortium maintains a web portal (https://portal.phenomenal-h2020.eu) providing a GUI for launching the virtual research environment. The GitHub repository https://github.com/phnmnl/ hosts the source code of all projects.} }