DecoMetDIA：用于基于SWATH-MS的非靶向代谢组学中代谢物鉴定的多重MS / MS谱图的反卷积。,Analytical Chemistry

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DecoMetDIA：用于基于SWATH-MS的非靶向代谢组学中代谢物鉴定的多重MS / MS谱图的反卷积。
Analytical Chemistry ( IF 6.7 ) Pub Date : 2019-08-22 00:00:00 , DOI: 10.1021/acs.analchem.9b02655
Yandong Yin ₁ , Ruohong Wang _{1,

2} , Yuping Cai ₁ , Zhuozhong Wang ₁ , Zheng-Jiang Zhu ₁

Affiliation

由于基于SWATH-MS的数据独立采集质谱技术（DIA-MS）能够以高定量精度采集所有MS2质谱图，因此已针对非目标代谢组学进行了开发。但是，在非目标代谢组学中仍然缺少用于以高效和高质量对来自SWATH-MS的多路MS / MS光谱进行解卷积的软件工具。在这里，我们开发了一种新的软件工具DecoMetDIA，以对卷积的MS / MS质谱图进行去卷积以鉴定代谢物，并支持基于SWATH的非靶向代谢组学。在DecoMetDIA中，选择了多个模型峰以对多重光谱中碎片离子的共洗脱和未分离色谱峰进行建模，并将其分解为模型峰的线性组合。DecoMetDIA使我们能够从具有高覆盖率的各种不同生物样品中重建代谢物的MS2光谱。我们还证明，通过与来自数据依赖采集（DDA）的实验MS2光谱进行比较，DecoMetDIA的去卷积MS2光谱具有很高的准确性。最后，使用软件工具（例如MetDNA和Sirius）成功注释了各种生物样品中约90％的解卷积MS2光谱。结果表明，从DecoMetDIA获得的解卷积MS2光谱对于代谢物鉴定和结构阐明是准确有效的。DecoMetDIA与其他反卷积软件（例如MS-DIAL）的比较表明，它对小的极性代谢物具有很好的性能。DecoMetDIA软件可从https：// github免费获得。

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DecoMetDIA: Deconvolution of Multiplexed MS/MS Spectra for Metabolite Identification in SWATH-MS-Based Untargeted Metabolomics.

SWATH-MS-based data-independent acquisition mass spectrometry (DIA-MS) technology has been recently developed for untargeted metabolomics due to its capability to acquire all MS2 spectra with high quantitative accuracy. However, software tools for deconvolving multiplexed MS/MS spectra from SWATH-MS with high efficiency and high quality are still lacking in untargeted metabolomics. Here, we developed a new software tool, namely, DecoMetDIA, to deconvolve multiplexed MS/MS spectra for metabolite identification and support the SWATH-based untargeted metabolomics. In DecoMetDIA, multiple model peaks are selected to model the coeluted and unresolved chromatographic peaks of fragment ions in multiplexed spectra and decompose them into a linear combination of the model peaks. DecoMetDIA enabled us to reconstruct the MS2 spectra of metabolites from a variety of different biological samples with high coverages. We also demonstrated that the deconvolved MS2 spectra from DecoMetDIA were of high accuracy through comparison to the experimental MS2 spectra from data-dependent acquisition (DDA). Finally, about 90% of deconvolved MS2 spectra in various biological samples were successfully annotated using software tools such as MetDNA and Sirius. The results demonstrated that the deconvolved MS2 spectra obtained from DecoMetDIA were accurate and valid for metabolite identification and structural elucidation. The comparison of DecoMetDIA to other deconvolution software such as MS-DIAL demonstrated that it performs very well for small polar metabolites. DecoMetDIA software is freely available at https://github.com/ZhuMSLab/DecoMetDIA.

更新日期：2019-08-22

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