Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F21%3A00543828" target="_blank" >RIV/61388963:_____/21:00543828 - isvavai.cz</a>
Alternative codes found
RIV/61388971:_____/21:00543828
Result on the web
<a href="https://doi.org/10.1038/s41467-021-23953-9" target="_blank" >https://doi.org/10.1038/s41467-021-23953-9</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1038/s41467-021-23953-9" target="_blank" >10.1038/s41467-021-23953-9</a>

Result language
angličtina
Original language name
Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment
Original language description
Molecular networking connects mass spectra of molecules based on the similarity of their fragmentation patterns. However, during ionization, molecules commonly form multiple ion species with different fragmentation behavior. As a result, the fragmentation spectra of these ion species often remain unconnected in tandem mass spectrometry-based molecular networks, leading to redundant and disconnected sub-networks of the same compound classes. To overcome this bottleneck, we develop Ion Identity Molecular Networking (IIMN) that integrates chromatographic peak shape correlation analysis into molecular networks to connect and collapse different ion species of the same molecule. The new feature relationships improve network connectivity for structurally related molecules, can be used to reveal unknown ion-ligand complexes, enhance annotation within molecular networks, and facilitate the expansion of spectral reference libraries. IIMN is integrated into various open source feature finding tools and the GNPS environment. Moreover, IIMN-based spectral libraries with a broad coverage of ion species are publicly available.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10608 - Biochemistry and molecular biology

Project
<a href="/en/project/GM21-11563M" target="_blank" >GM21-11563M: Mapping the chemodiversity of Piperaceae plants using next-generation MZmine platform</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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