Staff Publications

Staff Publications

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    'Staff publications' is the digital repository of Wageningen University & Research

    'Staff publications' contains references to publications authored by Wageningen University staff from 1976 onward.

    Publications authored by the staff of the Research Institutes are available from 1995 onwards.

    Full text documents are added when available. The database is updated daily and currently holds about 240,000 items, of which 72,000 in open access.

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Record number 426670
Title MSClust: a tool for unsupervised mass spectra extraction of chromatography-mass spectrometry ion-wise aligned data
Author(s) Tikunov, Y.M.; Laptenok, S.; Hall, R.D.; Bovy, A.G.; Vos, C.H. de
Source Metabolomics 8 (2012)4. - ISSN 1573-3882 - p. 714 - 718.
DOI http://dx.doi.org/10.1007/s11306-011-0368-2
Department(s) WUR Plant Breeding
PRI BIOS Applied Metabolic Systems
Publication type Refereed Article in a scientific journal
Publication year 2012
Keyword(s) metabolomics approach - plant metabolomics - peak alignment - tomato - ms - metabolism - volatiles
Abstract Mass peak alignment (ion-wise alignment) has recently become a popular method for unsupervised data analysis in untargeted metabolic profiling. Here we present MSClust—a software tool for analysis GC–MS and LC–MS datasets derived from untargeted profiling. MSClust performs data reduction using unsupervised clustering and extraction of putative metabolite mass spectra from ion-wise chromatographic alignment data. The algorithm is based on the subtractive fuzzy clustering method that allows unsupervised determination of a number of metabolites in a data set and can deal with uncertain memberships of mass peaks in overlapping mass spectra. This approach is based purely on the actual information present in the data and does not require any prior metabolite knowledge. MSClust can be applied for both GC–MS and LC–MS alignment data sets
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