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 537607
Title Propagating annotations of molecular networks using in silico fragmentation
Author(s) Silva, Ricardo R. da; Wang, Mingxun; Nothias, Louis Félix; Hooft, Justin J.J. van der; Caraballo-Rodríguez, Andrés Mauricio; Fox, Evan; Balunas, Marcy J.; Klassen, Jonathan L.; Lopes, Norberto Peporine; Dorrestein, Pieter C.
Source PLoS Computational Biology 14 (2018)4. - ISSN 1553-734X
DOI https://doi.org/10.1371/journal.pcbi.1006089
Department(s) Bioinformatics
Publication type Refereed Article in a scientific journal
Publication year 2018
Abstract

The annotation of small molecules is one of the most challenging and important steps in untargeted mass spectrometry analysis, as most of our biological interpretations rely on structural annotations. Molecular networking has emerged as a structured way to organize and mine data from untargeted tandem mass spectrometry (MS/MS) experiments and has been widely applied to propagate annotations. However, propagation is done through manual inspection of MS/MS spectra connected in the spectral networks and is only possible when a reference library spectrum is available. One of the alternative approaches used to annotate an unknown fragmentation mass spectrum is through the use of in silico predictions. One of the challenges of in silico annotation is the uncertainty around the correct structure among the predicted candidate lists. Here we show how molecular networking can be used to improve the accuracy of in silico predictions through propagation of structural annotations, even when there is no match to a MS/MS spectrum in spectral libraries. This is accomplished through creating a network consensus of re-ranked structural candidates using the molecular network topology and structural similarity to improve in silico annotations. The Network Annotation Propagation (NAP) tool is accessible through the GNPS web-platform https://gnps.ucsd.edu/ProteoSAFe/static/gnps-theoretical.jsp.

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