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chevron_left Metabolite identification Spectral deconvolution Chromatogram alignment Data normalization Metabolite identification Peak detection Noise filtering Statistical analysis Metabolite quantification Spectral visualization Statistical analysis Metabolite quantification Spectral visualization Spectral deconvolution chevron_right
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MetaboliteDetector specifications


Unique identifier OMICS_09686
Name MetaboliteDetector
Software type Package/Module
Interface Graphical user interface
Restrictions to use None
Operating system Unix/Linux, Windows
Programming languages C++
License GNU General Public License version 2.0
Computer skills Medium
Stability Stable
Maintained Yes


No version available


  • person_outline Karsten Hiller

Publication for MetaboliteDetector

MetaboliteDetector citations


Quantification of Stable Isotope Traces Close to Natural Enrichment in Human Plasma Metabolites Using Gas Chromatography Mass Spectrometry

PMCID: 5876004
PMID: 29443915
DOI: 10.3390/metabo8010015

[…] Deconvolution of mass spectra, peak picking, integration, and retention index calibration were performed using the MetaboliteDetector software []. Compounds were identified using an in-house mass spectral library. The following deconvolution settings were applied for SCAN data: peak threshold: 5; minimum peak heig […]


The fate of lysine: Non targeted stable isotope analysis reveals parallel ways for lysine catabolization in Phaeobacter inhibens

PLoS One
PMCID: 5653290
PMID: 29059219
DOI: 10.1371/journal.pone.0186395

[…] max fragment deviation: 0.20, required number of labeled fragments: 1, M1 Correction: 1.0934.For better peak identification and additional MID determination, the data were processed with the software MetaboliteDetector 2.5 [] in parallel as described before []. MIDs were determined by using the MID wizard and a user-defined spectra library with sum formulas for given fragments.The MIDs for HPLC/MS […]


Navigating freely available software tools for metabolomics analysis

PMCID: 5550549
PMID: 28890673
DOI: 10.1007/s11306-017-1242-7

[…] tware MetaboliteDetector (Hiller et al. ), MET-IDEA (Broeckling et al. ), MeltDB (Kessler et al. ), metaMS (Wehrens et al. ) and MSeasy (Nicolè et al. ) were also reported to be used (Weber et al. ). MetaboliteDetector (Hiller et al. ) incorporating baseline correction, smoothing, peak detection and deconvolution. In Niu et al.’s () comparison of peak detection software it scored highly in both tr […]


From chromatogram to analyte to metabolite. How to pick horses for courses from the massive web resources for mass spectral plant metabolomics

PMCID: 5499862
PMID: 28520864
DOI: 10.1093/gigascience/gix037

[…] ts results for further data analysis. MetaQuant [] is a tool that uses a retention index to define metabolites, but it depends on other deconvolution software like AMDIS to extract mass spectra. Both MetaboliteDetector [] and TagFinder [] provide an efficient pipeline to perform deconvolution, peak detection, compound identification, and alignment based on Kovats retention index using alkane mix a […]


GC MS Based Plasma Metabolomics for Identification of Candidate Biomarkers for Hepatocellular Carcinoma in Egyptian Cohort

PLoS One
PMCID: 4452085
PMID: 26030804
DOI: 10.1371/journal.pone.0127299

[…] Analysis of the GC-SIM-MS data by MetaboliteDetector found the RT values for 37 metabolites out of 71. These RT values were used as an initial value to obtain the EIC-based intensities. For the remaining 34 metabolites, we used expect […]


Diel metabolomics analysis of a hot spring chlorophototrophic microbial mat leads to new hypotheses of community member metabolisms

Front Microbiol
PMCID: 4400912
PMID: 25941514
DOI: 10.3389/fmicb.2015.00209
call_split See protocol

[…] etate and propionate were divided by that of 13C-acetate to obtain ratios of unlabeled/labeled target molecules.GC-MS raw data files from untargeted analyses of polar metabolites were processed using MetaboliteDetector (Hiller et al., ). Retention indices (RI) of detected metabolites were calculated based on the analysis of the FAME standard mixture, followed by their chromatographic alignment acr […]

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MetaboliteDetector institution(s)
Department of Bioinformatics and Biochemistry, Technische Universität Braunschweig, Braunschweig, Germany

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