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CEU Mass Mediator

Documentation

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Searching

A tool for searching metabolites in different databases (Kegg, HMDB, LipidMaps, Metlin, MINE and an in-house library). This is specially designed for searches through experimental masses obtained from mass spectrometry techniques.

Integrating

Unifies compounds from different sources based on the InChI Key. It will save time to researchers which have to find the compounds in the databases one by one and unifying them manually as well as it reduces the risk of a wrong manual unification.

Algorithms

Calculates a scoring for the annotations based on three aspects 1. Probability of the compound to form a specific adduct. 2. Presence of other adducts coming from the same signal in the same RT window. 3. RT of the lipids with the same head depending on the number of carbons and double bonds (and, consequently, the hydrophobicity of them).

Laboratorio de Bioingeniería. Escuela Politécnica Superior. Universidad CEU-San Pablo.

Center for Metabolomics and Bioanalysis - CEMBIO. Universidad CEU-San Pablo.