Mass spectral similarity for untargeted metabolomics data analysis of complex mixtures
Mass spectral similarity for untargeted metabolomics data analysis of complex mixtures
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DOI：
10.1016/j.ijms.2014.06.005
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发表时间：
2015-02-01
影响因子：
1.8
通讯作者：
Dorrestein, Pieter C.
中科院分区：
文献类型：
--
作者：
Garg, Neha;Kapono, Clifford A.;Dorrestein, Pieter C.
虽然在核苷酸测序中，对生物体复杂混合物的DNA分析很常见，但对于复杂混合物的质谱数据分析来说，情况还不是这样。在分子水平上对微生物群落的质谱数据进行比较分析是困难的，特别是在宿主的情况下。挑战并不在于产生质谱数据，而是大部分困难福尔斯落在如何从该数据获得相关信息的领域。基于信息学的可视化和组织数据集的技术已经很好地建立了宏基因组测序;然而，由于质谱分析中信息学策略的缺乏，目前很难将来自微生物群落及其宿主的两个非常不同的质谱数据集交叉关联。我们强调，分子网络可用作串联质谱数据的组织工具，用于快速识别代谢物的自动数据库搜索，以及作为管理和比较来自复杂生物体混合物的质谱数据的工作流程。为了证明这个平台，我们展示了来自硬珊瑚和与囊性纤维化相关的人类肺的数据分析。(C)2014爱思唯尔有限公司版权所有。
While in nucleotide sequencing, the analysis of DNA from complex mixtures of organisms is common, this is not yet true for mass spectrometric data analysis of complex mixtures. The comparative analyses of mass spectrometry data of microbial communities at the molecular level is difficult to perform, especially in the context of a host. The challenge does not lie in generating the mass spectrometry data, rather much of the difficulty falls in the realm of how to derive relevant information from this data. The informatics based techniques to visualize and organize datasets are well established for metagenome sequencing; however, due to the scarcity of informatics strategies in mass spectrometry, it is currently difficult to cross correlate two very different mass spectrometry data sets from microbial communities and their hosts. We highlight that molecular networking can be used as an organizational tool of tandem mass spectrometry data, automated database search for rapid identification of metabolites, and as a workflow to manage and compare mass spectrometry data from complex mixtures of organisms. To demonstrate this platform, we show data analysis from hard corals and a human lung associated with cystic fibrosis. (C) 2014 Elsevier B.V. All rights reserved.