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 * Home
 * Search
   * Simple Search
   * Batch Search
   * Batch Advanced Search
   * RT Pred Search
   * Aspergillus Search
   * IM-MS Search
   * LC-IM-MS Search
   * Browse Search
   * MS/MS Search
     
 * CE-MS Search
   * CE-MS EXP RMT Search
   * CE-MS eff Mob Search
   * CE-MS MT 1 marker
   * CE-MS MT 2 markers
   * CE-MS RMT 1 marker
   * CE-MS RMT 2 markers
   * Targeted CE-MS EXP RMT Search
   * Targeted CE-MS eff Mob Search
 * Pathway Displayer
 * Oxidation
   * Oxidation in long FA chain
   * Oxidation in short FA chain
 * Spectral Quality
 * Manual

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

CEU Mass Mediator 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.

The LC-MS batch advanced search 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).
A final score is calculated based on these three aspects (see manual for more
information).

The CE-MS services allows to search compounds using experimental information
from Capillary Electrophoresis in different set-ups (background electrolyte,
polarity and ionization mode). It permits searches using the effective mobility,
the experimental relative migration time and the predicted absolute or relative
migration time.

Furthermore, it offers the next services:
1. A Lipid Annotation Service (LAS) for annotating lipids using a totally
isolated docker implemented in Prolog and applying the same rules than the LC-MS
batch advanced search.
2. A pathway displayer for sorting the most relevant pathways in a previous
search from CMM.
3. Identification of oxidized glycerophosphocholines (oxPCs) based on the MS/MS
spectrum of them.
4. A spectral quality controller to measure the reliability of a spectrum for
identification purposes.

Simple Search
Batch Search
Batch Advanced Search
RT pred Search
IM-MS Search
LC-IM-MS Search
CE-MS Search
Browse Search
MS/MS search
Pathway Displayer
Long Chain Oxidation
Short Chain Oxidation
Spectral Quality Controller
Aspergillus Metabolome Database
Manual


CEU Mass Mediator version 3.0.
Citing CMM:
 1. CMM 2.0: Gil-de-la-Fuente A., Godzien J. et al. Knowledge-based metabolite
    annotation tool: CEU Mass Mediator. Journal of Pharmaceutical and Biomedical
    Analysis, 2018, 154, 138-149.
 2. CMM 3.0: Gil-de-la-Fuente A., Godzien J. et al. CEU Mass Mediator 3.0: A
    Metabolite Annotation Tool Journal of Proteome Research 2019, 18 (2),
    797-802
 3. CE-MS Database: Mamani-Huanca, M., Gil-de-la-Fuente A. et al. Enhancing
    confidence of metabolite annotation in Capillary Electrophoresis-Mass
    Spectrometry untargeted metabolomics with relative migration time and
    in-source fragmentation Journal of Chromatography A 2020, 1635 (4), 461758
 4. RT Pred search: García, C.A., Gil-de-la-Fuente, A., Barbas, C. et al.
    Probabilistic metabolite annotation using retention time prediction and
    meta-learned projections Journal of Cheminformatics 2022, 14, 33


If you find any issue, we would love to hear about it. Please let us know at
cmm.cembio@ceu.es
Last updated: 01/06/2022
Universidad CEU-San Pablo


LABORATORIO DE BIOINGENIERÍA. ESCUELA POLITÉCNICA SUPERIOR. UNIVERSIDAD CEU-SAN
PABLO.


CENTER FOR METABOLOMICS AND BIOANALYSIS - CEMBIO. UNIVERSIDAD CEU-SAN PABLO.

Data has been obtained from:
KEGG
Metlin
Lipid Maps
HMDB
NP Atlas
KNApSAcK Metabolomics
MINE

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MAILING ADDRESS

CEMBIO
Universidad CEU-San Pablo. Urbanización Montepríncipe.
Carretera M-501 km 0. Boadilla del Monte.
28660 - MADRID


EMAIL

cmm.cembio@ceu.es


PHONE

(+34) 913724711

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MT 2 markersCE-MS RMT 1 markerCE-MS RMT 2 markersTargeted CE-MS EXP RMT
SearchTargeted CE-MS eff Mob SearchPathway DisplayerOxidationOxidation in long
FA chainOxidation in short FA chainSpectral QualityManual