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CEU Mass Mediator User's Manual:


Services


Browse search: search of metabolites through name and/or formula.
LC-MS search: search of metabolites through neutral mass or m/z. Retention Time (RT) of the signals and Composite Spectra (CS) can be provided to apply knowledge by the expert system.
MS/MS search: search of metabolites based on the fragmentation pattern.
CE-MS search: search of metabolites throguh neutral mass or m/z. Elution Time can be provided to apply knowledge by the expert system.
Pathway displayer: Grouping of annotations presented in different pathways. The pathway's significance is calculated according to the formula:
Annotation of oxidized lipids: search of oxidized lipids based on their MS/MS fragmentation.
Spectral Quality assessment: measure the quality of your spectra for identification purpose.


Programatic Access


API Rest: There are two end-points available for the batch search and the batch advance search. See the PDF manual to read the full description of the REST services.
R library: Yaoxiang Li has created an R library https://github.com/lzyacht/cmmr to consume the end-points of CMM! See the PDF manual to read the full description of the R library.

CEU Mass Mediator version 2.0.
Citing CMM: Gil de la Fuente A., Godzien J. et al. Knowledge-based metabolite annotation tool: CEU Mass Mediator. Journal of Pharmaceutical and Biomedical Analysis. 2018. May 30; 154, 138-149.
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Last updated: 26/01/2018