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Feature-based molecular networking in the GNPS analysis environment.
Nature Methods ( IF 36.1 ) Pub Date : 2020-08-24 , DOI: 10.1038/s41592-020-0933-6
Louis-Félix Nothias 1, 2 , Daniel Petras 1, 2, 3 , Robin Schmid 4 , Kai Dührkop 5 , Johannes Rainer 6 , Abinesh Sarvepalli 1, 2 , Ivan Protsyuk 7 , Madeleine Ernst 1, 2, 8 , Hiroshi Tsugawa 9, 10 , Markus Fleischauer 5 , Fabian Aicheler 11, 12 , Alexander A Aksenov 1, 2 , Oliver Alka 11, 12 , Pierre-Marie Allard 13 , Aiko Barsch 14 , Xavier Cachet 15 , Andres Mauricio Caraballo-Rodriguez 1, 2 , Ricardo R Da Silva 2, 16 , Tam Dang 2, 17 , Neha Garg 18 , Julia M Gauglitz 1, 2 , Alexey Gurevich 19 , Giorgis Isaac 20 , Alan K Jarmusch 1, 2 , Zdeněk Kameník 21 , Kyo Bin Kang 1, 2, 22 , Nikolas Kessler 14 , Irina Koester 1, 2, 3 , Ansgar Korf 4 , Audrey Le Gouellec 23 , Marcus Ludwig 5 , Christian Martin H 24 , Laura-Isobel McCall 25 , Jonathan McSayles 26 , Sven W Meyer 14 , Hosein Mohimani 27 , Mustafa Morsy 28 , Oriane Moyne 23, 29 , Steffen Neumann 30, 31 , Heiko Neuweger 14 , Ngoc Hung Nguyen 1, 2 , Melissa Nothias-Esposito 1, 2 , Julien Paolini 32 , Vanessa V Phelan 33 , Tomáš Pluskal 34 , Robert A Quinn 35 , Simon Rogers 36 , Bindesh Shrestha 20 , Anupriya Tripathi 1, 29, 37 , Justin J J van der Hooft 1, 2, 38 , Fernando Vargas 1, 2 , Kelly C Weldon 1, 2, 39 , Michael Witting 40 , Heejung Yang 41 , Zheng Zhang 1, 2 , Florian Zubeil 14 , Oliver Kohlbacher 11, 12, 42, 43 , Sebastian Böcker 5 , Theodore Alexandrov 1, 2, 7 , Nuno Bandeira 1, 2, 44 , Mingxun Wang 1, 2, 44 , Pieter C Dorrestein 1, 2, 29, 39
Affiliation  

Molecular networking has become a key method to visualize and annotate the chemical space in non-targeted mass spectrometry data. We present feature-based molecular networking (FBMN) as an analysis method in the Global Natural Products Social Molecular Networking (GNPS) infrastructure that builds on chromatographic feature detection and alignment tools. FBMN enables quantitative analysis and resolution of isomers, including from ion mobility spectrometry.



中文翻译:

GNPS分析环境中基于特征的分子网络。

分子网络已经成为可视化和注释非目标质谱数据中化学空间的关键方法。我们提出基于特征的分子网络(FBMN)作为全球天然产物社会分子网络(GNPS)基础结构中的一种分析方法,该基础结构基于色谱特征检测和对齐工具。FBMN能够对异构体进行定量分析和拆分,包括通过离子迁移谱进行分析。

更新日期:2020-08-24
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