MS mzML Work Group
This work package will deliver the exchange formats and terminological artifacts needed to describe, exchange and query both the metabolomics data and the contextual information (‘experimental metadata’ — e.g., provenance of study materials, technology and measurement types, sample-to-data relationships). We will ensure that these standards are widely accepted and used by involving all major global players in the development process. The consortium represented by COSMOS already contains the majority of players in Metabolomics in Europe and other global players in the field have provided letters of support. Those and others will be invited both the work meetings as well as the regular stakeholder meetings. As the open standards developed here are supported by open source tools, they can be easily put to work which will aid adoption. We will develop and maintain exchange formats for raw data and processed information (identification, quantification), building on experience from standards development within the Proteomics Standards Initiative (PSI).
For mass spectrometry, we will work with the PSI to extend existing exchange standards to technologies used in metabolomics, e.g. gas chromatography, imaging mass spectrometry and the identification tools and databases. In addition to the raw data formats, we will need to continue the development of standards for experimental metadata and results, independent of the analytical technologies.
We will review, maintain and, where needed, extend reporting requirements and terminological artefacts developed by Metabolomics Standards Initiative (MSI). We need to represent quantification options in MS and NMR, and the semantics of data matrices used to summarize experimental results, key information which often is only available in PDF tables associated to manuscripts. As research in biomedical and life sciences is increasingly moving towards multi-omics studies, metabolomics must not be an island. The ‘Investigation/Study/Assay’ ISA-Tab format was developed to represent experimental metadata independently from the assay technology used. We will use ISA-Tab to standardize metabolomics reporting requirements and terminologies through customized configurations. Finally, we will explore semantic web standards that facilitate linked open data (LOD) throughout the biomedical and life science realms, and demonstrate their use for metabolomics data. While the technical standards already exist, we will need to develop the “inventory” of terms and concepts required to express facts about metabolomics, capturing the data to characterize studies and digital objects in metabolomics to facilitate the data flow in biomedical e-infrastructures.