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MetFrag specifications


Unique identifier OMICS_02645
Name MetFrag
Interface Web user interface
Restrictions to use None
Computer skills Basic
Stability Stable
Maintained Yes


  • person_outline Sebastian Wolf

Publication for MetFrag

MetFrag citations


Discovery of urinary biomarkers to discriminate between exogenous and semi endogenous thiouracil in cattle: A parallel like randomized design

PLoS One
PMCID: 5896977
PMID: 29649241
DOI: 10.1371/journal.pone.0195351

[…] trum (allowed deviations for in silico fragment matching ≤ 60 ppm or 0.02 Da). Data interpretation was supported by XCalibur 3.0 (Thermo Fisher Scientific, San Jose, USA), MZmine [], CSI:FingerID [], MetFrag [], MAGMa, and MZCloud.For a first set of compounds (, ), a strong structural relationship was noted between the proposed tentative identities and TU, which of course strongly supports the met […]


DIVA metabolomics: Differentiating vaccination status following viral challenge using metabolomic profiles

PLoS One
PMCID: 5886402
PMID: 29621258
DOI: 10.1371/journal.pone.0194488

[…] le Function 2 fragments were matched against Metlin, HMDB or Massbank databases. Where fragmentation spectra for the analyte in question was not available, in silico fragmentation was performed using Metfrag and Function 2 fragmentation data was validated against potential in silico fragments. Identified compounds were validated using mass spectrum and retention time relative to authentic analytic […]


High Throughput Effect Directed Analysis Using Downscaled in Vitro Reporter Gene Assays To Identify Endocrine Disruptors in Surface Water

PMCID: 5947935
PMID: 29547277
DOI: 10.1021/acs.est.7b06604

[…] patterns associated with the exact masses were manually matched with fragmentation patterns of the suspected structures retrieved from the mzCloud database ( or analyzed with MetFrag. Toxicological data of matching structures was retrieved from the Pubchem bioassay database ( or ToxCast database ( […]


Promising Metabolite Profiles in the Plasma and CSF of Early Clinical Parkinson's Disease

PMCID: 5844983
PMID: 29556190
DOI: 10.3389/fnagi.2018.00051

[…] alidation level 1). MS/MS spectra were matched against online databases such as Metlin and MassBank (validation level 2) or against in silico fragmentation spectra (validation level 3) retrieved from Metfrag (Ruttkies et al., ), CFM-ID (Allen et al., ) and/or CSI:FingerID (Dührkop et al., ) with precursor mass accuracy of 20 ppm and fragment accuracy of 0.01 Da. Semi-quantitative metabolite intens […]


UPLC QTOF MS metabolomics analysis revealed the contributions of metabolites to the pathogenesis of Rhizoctonia solani strain AG 1 IA

PLoS One
PMCID: 5800620
PMID: 29408919
DOI: 10.1371/journal.pone.0192486

[…] e sheath and leaf samples from above ground were collected and analyzed using the UPLC-QTOF-MS technique. The structural information of metabolites was deduced from online database analysis using the MetFrag annotation method. The data were mainly analyzed using principal component analysis (PCA) and partial least square discriminant analysis (PLS-DA) as well as univariate Student’s t-test to comp […]


Structure Elucidation of Unknown Metabolites in Metabolomics by Combined NMR and MS/MS Prediction

PMCID: 5875998
PMID: 29342073
DOI: 10.3390/metabo8010008

[…] nificant attention in recent years. There are multiple publicly available software and web servers allowing the query of experimental LC-MS and LC-MS/MS data for identification of unknowns, including MetFrag and CSI:FingerID [,,].The second strategy, on the other hand, relies on the NMR technique, in which the experimental chemical shifts of unknown metabolites are sequentially assigned and deconv […]

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MetFrag institution(s)
Leibniz Institute of Plant Biochemistry- Department of Stress- and Developmental Biology, Halle, Germany

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