Orbifragsnets. A Tool for Automatic Annotation of Orbitrap Ms2 Spectra Using Networks Grade as Selection Criteria

12 Pages Posted: 23 Feb 2023

See all articles by Edwin Chingate

Edwin Chingate

Technische Universität München (TUM)

Jörg E. Drewes

Technische Universität München (TUM)

Maria Jose Farre

Catalan Institute for Water Research (ICRA)

Uwe Hübner

Technische Universität München (TUM)

Abstract

We introduce OrbiFragsNets, a tool for automatic annotation of MS2 spectra generated by Orbitrap instruments, as well as the concepts of chemical consistency and fragments networks. OrbiFragsNets takes advantage of the specific confidence interval for each peak in every MS2 spectrum, which is an unclear idea across the high-resolution mass spectrometry literature. The spectrum annotations are expressed as fragments networks, a set of networks with the possible combinations of annotations for the fragments. The model behind OrbiFragsNets is briefly described here and explained in detail in the constantly updated manual available in the GitHub repository. This new approach in MS2 spectrum de novo automatic annotation proved to perform as good as well established tools such as RMassBank and SIRIUS.

Keywords: Chemical consistency, mass spectrometry, Orbitrap, Fragments networks

Suggested Citation

Chingate, Edwin and Drewes, Jörg E. and Farre, Maria Jose and Hübner, Uwe, Orbifragsnets. A Tool for Automatic Annotation of Orbitrap Ms2 Spectra Using Networks Grade as Selection Criteria. Available at SSRN: https://ssrn.com/abstract=4368156 or http://dx.doi.org/10.2139/ssrn.4368156

Edwin Chingate (Contact Author)

Technische Universität München (TUM) ( email )

Jörg E. Drewes

Technische Universität München (TUM) ( email )

Maria Jose Farre

Catalan Institute for Water Research (ICRA) ( email )

Uwe Hübner

Technische Universität München (TUM) ( email )

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