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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388971:_____/21:00543828

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10608 - Biochemistry and molecular biology

Projekt

<a href="/cs/project/GM21-11563M" target="_blank" >GM21-11563M: Mapování chemodiverzity pepřovníkovitých rostlin pomocí nové generace platformy MZmine</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Nature Communications

ISSN

2041-1723

e-ISSN

2041-1723

Svazek periodika

12

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

12

Strana od-do

3832

Kód UT WoS článku

000669043000011

EID výsledku v databázi Scopus

2-s2.0-85108366538