project rationale
Multiple data repositories are available to submit metabolomics datasets to and provide open access to all researchers and include data from microbes, plants and mammals.
• MetaboLights (https://www.ebi.ac.uk/metabolights/)
• Metabolomics Workbench (https://www.metabolomicsworkbench.org/)
• GNPS (https://gnps.ucsd.edu)
• MetaboBank (https://www.ddbj.nig.ac.jp/metabobank/)
All unprocessed raw data files and metadata/methods are deposited. However, metabolite annotations are typically only included for biologically important metabolites (e.g. those metabolites which were defined as statistically significant) and not all detected or reported metabolite peaks. For those reported metabolites different software and software parameters as well as metabolite databases and libraries have been applied. Additionally, metadata with controlled vocabularies is limiting and typically QC sample data have not been included in the data matrix (or raw data files deposited). This limits the easy reusability of the data; only through downloading and remotely reprocessing of raw data can the data be reused for new discovery work or computational tool development and therefore the ability to perform inter-study comparisons or meta-analysis is currently limited.
mariana project goals
The MARIANA projects have the goal to enhance the re-usability of data deposited in metabolomics data repositories through the development of open-access computational workflows for raw data processing, metabolite annotation and sharing of MS and NMR metabolite data between data repositories.
mariana1 project
The MARIANA1 project is led by the teams at the University of Liverpool, Imperial College London and EMBL-EBI. The two primary goals of the project are to:
1. For LC-MS studies in MetaboLights and other data repositories - Develop, test and implement an open access computational workflow to process and annotate untargeted metabolomics LC-MS datasets based on MS1 data.
2. For NMR spectroscopy studies in MetaboLights and other data repositories - Develop, test and implement an open-access computational workflow to process and annotate untargeted metabolomics NMR datasets based on 1D NMR data.
mariana2 project
The MARIANA2 project is led by the teams at the University of Liverpool, Imperial College London, EMBL-EBI and University of California-San Diego. The four primary goals of the project are to:
1. To share and integrate metabolomics data and computational tools between MetaboLights and GNPS especially using MS/MS data.
2. To develop and apply chromatographic retention time data modelling across datasets to aid metabolite annotation and metabolite integration across studies.
3. To construct organism and sample-specific metabolite libraries for efficient metabolite structural identification while leveraging ontologies.
4. To provide examples of integration and meta-analysis across metabolomic datasets and with
other omics datasets.