Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment.
Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment.
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DOI：
10.1038/s41467-021-23953-9
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发表时间：
2021-06-22
影响因子：
16.6
通讯作者：
Dorrestein PC
中科院分区：
文献类型：
--
作者：
Schmid R;Petras D;Nothias LF;Wang M;Aron AT;Jagels A;Tsugawa H;Rainer J;Garcia-Aloy M;Dührkop K;Korf A;Pluskal T;Kameník Z;Jarmusch AK;Caraballo-Rodríguez AM;Weldon KC;Nothias-Esposito M;Aksenov AA;Bauermeister A;Albarracin Orio A;Grundmann CO;Vargas F;Koester I;Gauglitz JM;Gentry EC;Hövelmann Y;Kalinina SA;Pendergraft MA;Panitchpakdi M;Tehan R;Le Gouellec A;Aleti G;Mannochio Russo H;Arndt B;Hübner F;Hayen H;Zhi H;Raffatellu M;Prather KA;Aluwihare LI;Böcker S;McPhail KL;Humpf HU;Karst U;Dorrestein PC
分子网络基于分子碎片模式的相似性连接分子的质谱。然而，在电离期间，分子通常形成具有不同碎裂行为的多个离子种类。因此，这些离子种类的碎裂光谱通常在基于串联质谱的分子网络中保持不连接，导致相同化合物类别的冗余和断开的子网络。为了克服这一瓶颈，我们开发了离子识别分子网络（IIMN），将色谱峰形相关分析集成到分子网络中，以连接和折叠同一分子的不同离子种类。新的特征关系改善了结构相关分子的网络连接性，可用于揭示未知的离子-配体复合物，增强分子网络内的注释，并促进光谱参考库的扩展。IIMN被集成到各种开源功能查找工具和GNPS环境中。此外，具有广泛覆盖的离子种类的基于IIMN的光谱库是公开可用的。分子网络基于分子的碎片离子质谱（MS 2）连接分子，但可能使来自相同分子家族的加合物种类分开。为了解决这个问题，作者开发了一种网络方法，融合MS 1和MS 2为基础的网络，并将其集成到GNPS环境。
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. Molecular networking connects molecules based on their fragment ion mass spectra (MS2), but may leave adduct species from the same molecular family separate. To address this issue, the authors develop a networking approach that fuses MS1- and MS2-based networks and integrate it into the GNPS environment.
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影响因子：
4.3
作者：
da Silva RR;Wang M;Nothias LF;van der Hooft JJJ;Caraballo-Rodríguez AM;Fox E;Balunas MJ;Klassen JL;Lopes NP;Dorrestein PC
通讯作者：
Dorrestein PC
影响因子：
7.4
作者：
Mahieu NG;Patti GJ
通讯作者：
Patti GJ
影响因子：
12.3
作者：
Gentleman RC;Carey VJ;Bates DM;Bolstad B;Dettling M;Dudoit S;Ellis B;Gautier L;Ge Y;Gentry J;Hornik K;Hothorn T;Huber W;Iacus S;Irizarry R;Leisch F;Li C;Maechler M;Rossini AJ;Sawitzki G;Smith C;Smyth G;Tierney L;Yang JY;Zhang J
通讯作者：
Zhang J
影响因子：
7.4
作者：
Broeckling, C. D.;Afsar, F. A.;Prenni, J. E.
通讯作者：
Prenni, J. E.
影响因子：
7.4
作者：
DeFelice BC;Mehta SS;Samra S;Čajka T;Wancewicz B;Fahrmann JF;Fiehn O
通讯作者：
Fiehn O