Project Goal

To achieve the global identification of metabolomes including bacterial, plant, human host, microbiota, and exposome compounds. This is achieved by advancements in analytical chemistry and informatics, mainly focusing on the computational science.

The Solution

• Creating data processing software programs to efficiently extract metabolite ion features
• Formulating the relationship between metabolite structures and mass fragmentations using enriched mass spectral databases
• Creating new algorithms for predicting molecular formula, metabolite class (ontology), and structure

Biggest Challenges Right Now

• Developing a universal software program for handling metabolomics data from infusion, ion mobility, and conventional LC-MS data
• Linking to genomics, transcriptomics, and proteomics with the identified metabolites
• Improving the coverage of metabolomics and lipidomics, especially for natural products and microbiota metabolites

Outcomes of Research

• 12 informatics tools including MS-DIAL, MS-FINDER, and MRMPROBS that are published in “Computational metabolomics” section in RIKEN PRIMe.