Annotation of natural product compound families using molecular networking topology and structural similarity fingerprinting.
Annotation of natural product compound families using molecular networking topology and structural similarity fingerprinting.
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DOI：
10.1038/s41467-022-35734-z
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发表时间：
2023-01-19
影响因子：
16.6
通讯作者：
Linington, Roger G. G.
中科院分区：
文献类型：
--
作者：
Morehouse, Nicholas J. J.;Clark, Trevor N. N.;McMann, Emily J. J.;van Santen, Jeffrey A. A.;Haeckl, F. P. Jake;Gray, Christopher A. A.;Linington, Roger G. G.
MS 2碎片光谱的光谱匹配已成为表征天然产物库的流行方法，但由于仪器之间MS 2碎片特性的差异和当前光谱参考库的低覆盖率，识别仍然具有挑战性。为了解决这一瓶颈，我们提出了结构相似性网络注释平台质谱（SNAP-MS），它匹配天然产物图谱中的化学相似性分组，以分子网络的质谱特征分组。这种方法将化合物家族分配到分子网络子网络，而不需要实验或计算的参考光谱。我们证明SNAP-MS可以准确地注释从参考光谱和内部微生物提取物库构建的子网络，并正确地预测在一系列MS仪器上获得的已发表分子网络的化合物家族。微生物提取物文库的化合物家族注释通过标准品的共注射或分离和光谱分析来验证。SNAP-MS可在www.npatlas.org/discover/snapms上免费获得。将实验质谱与参考光谱进行比较可以实现天然产物的鉴定，但是这些光谱库通常是不完整的，并且不是普遍适用的。在这里，作者介绍了SNAP-MS，这是一种允许在没有实验或计算参考光谱的情况下分配化合物家族的工具。
Spectral matching of MS2 fragmentation spectra has become a popular method for characterizing natural products libraries but identification remains challenging due to differences in MS2 fragmentation properties between instruments and the low coverage of current spectral reference libraries. To address this bottleneck we present Structural similarity Network Annotation Platform for Mass Spectrometry (SNAP-MS) which matches chemical similarity grouping in the Natural Products Atlas to grouping of mass spectrometry features from molecular networking. This approach assigns compound families to molecular networking subnetworks without the need for experimental or calculated reference spectra. We demonstrate SNAP-MS can accurately annotate subnetworks built from both reference spectra and an in-house microbial extract library, and correctly predict compound families from published molecular networks acquired on a range of MS instrumentation. Compound family annotations for the microbial extract library are validated by co-injection of standards or isolation and spectroscopic analysis. SNAP-MS is freely available at www.npatlas.org/discover/snapms. Comparing experimental mass spectra to reference spectra can enable natural product identification, but these spectral libraries are often incomplete and not universally applicable. Here, the authors present SNAP-MS, a tool that allows assigning compound families without experimental or calculated reference spectra.
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影响因子：
5.5
作者：
Capecchi A;Reymond JL
通讯作者：
Reymond JL
对假单胞菌特异代谢组进行索引使得聚酰胺 B 和香蕉酰胺的发现成为可能。
影响因子：
28.3
作者：
Nguyen DD;Melnik AV;Koyama N;Lu X;Schorn M;Fang J;Aguinaldo K;Lincecum TL Jr;Ghequire MG;Carrion VJ;Cheng TL;Duggan BM;Malone JG;Mauchline TH;Sanchez LM;Kilpatrick AM;Raaijmakers JM;De Mot R;Moore BS;Medema MH;Dorrestein PC
通讯作者：
Dorrestein PC
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：
Rasche, Florian;Scheubert, Kerstin;Boecker, Sebastian
通讯作者：
Boecker, Sebastian
影响因子：
7.4
作者：
Treutler, Hendrik;Tsugawa, Hiroshi;Balcke, Gerd Ulrich
通讯作者：
Balcke, Gerd Ulrich