MetaboFlow - the development of standardised workflows for processing metabolomics data to aid reproducible data sharing and big data initiatives (360G-Wellcome-202952_C_16_Z)

The processing and analysis of mass spectrometry and nuclear magnetic resonance spectroscopy data in metabolomics is largely performed on an individual basis following local laboratory methodologies. Metabolomics lacks reproducible computational workflows based on internationally accepted standard operating procedures and this is impacting on the field in terms of reproducibility of studies and subsequent sharing of data. Furthermore, with improvements in reproducibility in analytical equipment, individual laboratories are acquiring larger, more complex datasets, which are a significant challenge to process. We propose to build, test and deliver the cloud-based Galaxy workflow, MetaboFlow, which will have computational capacity to process datasets with 1000s of samples and simultaneously capture all metadata associated with the users’ data processing workflow to allow rigorous reproducibility. We will formulate the workflow using several popular processing, feature extraction and compound identification tools and provide functionality to readily use on-line databases including our international repository, MetaboLights. The tools will be selected based on our current survey of the international metabolomics community. This proposal is a re-submission following consultation with the Trust. Specifically we have developed and implemented a plan to capture the communities’ needs, and have made significant cost savings by integrating our work with other initiatives using Galaxy.