Spectral Database: from data model to web interface

Abstract

MetaboHUB is a metabolomics and fluxomics infrastructure that provides tools to research teams and partners. The Bioinformatics and Biostatistics service is specialized in NMR, GC- and LC-MS data processing and analysis, from raw data to metabolite identification. To challenge the annotation of these data and centralize knowledge, a dedicated team is building a software to assist in identification, including a compound and spectra database. The core of the “MetaboHUB Spectral Database”, called "data-model", is a computational representation of each entity involved in Spectra analysis and Chemical Compounds identification. One of the strengths of the project is the common work between chemical experts and bioinformaticians in data model design permitting respect of logics and constraints uses in Metabolomics during data manipulation and storage. The software architecture allows us to use parts of the project as standalone software, available for the community. The data-model seems to be able to manage several types of chemical compounds (like standards or sub-structures) and different types of Spectra (MS, MS/MS and NMR, simple, JRES and multidimensional). We will be able to approve the data-model with data from the chemical libraries provided by MetaboHUB members. One of the final goals of the spectral database is to provide a computed aided spectra identification tool, using all these data.thought a web-portal. Two milestones are coming: a first to provide a mechanism to import spectral data in the data-model (which means in the database too), a second to define metadata around spectral analysis