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Development and Application of Feature-Based Molecular Networking for Phospholipidomics Analysis
Journal of Agricultural and Food Chemistry ( IF 6.1 ) Pub Date : 2022-06-16 , DOI: 10.1021/acs.jafc.2c01770
Xiaoying Chen 1 , Xiaoyu Peng 2 , Xian Sun 1 , Lina Pan 2 , Jiachen Shi 1 , Yu Gao 2 , Yuanluo Lei 1 , Fan Jiang 1 , Ruizhi Li 1 , Yuanfa Liu 1 , Yong-Jiang Xu 1
Affiliation  

Phospholipids are small but critical lipids in milk. Conventional lipidomics is a powerful method for the analysis of lipids in milk. Although the number of lipidomics software has drastically increased over the past five years, reducing false positives and obtaining structurally accurate annotations of phospholipids remain a significant challenge. In this study, we developed a rapid and accurate method for measuring a wide spectrum of phospholipids in milk. The developed approach that employed information-dependent acquisition (IDA) mode and feature-based molecular networking has exhibited better performance on data processing and lipid annotation when compared with sequential window acquisition of all theoretical mass spectra (SWATH) and MS-DIAL. This validated method was further evaluated using three kinds of sheep milk. A total of 150 phospholipids were identified, including rarely reported phospholipids containing ethers or vinyl ethers. The result indicated that phospholipids could be used as potential markers to distinguish sheep milk from different varieties and origins. The experimental and computational methods provide a rapid and reliable method for the investigation of phospholipids in milk.

中文翻译:

基于特征的分子网络在磷脂组学分析中的开发和应用

磷脂是牛奶中很小但至关重要的脂质。传统的脂质组学是分析牛奶中脂质的有效方法。尽管脂质组学软件的数量在过去五年中急剧增加,但减少假阳性和获得结构上准确的磷脂注释仍然是一项重大挑战。在这项研究中,我们开发了一种快速准确的方法来测量牛奶中的广谱磷脂。与所有理论质谱的顺序窗口采集 (SWATH) 和 MS-DIAL 相比,采用信息相关采集 (IDA) 模式和基于特征的分子网络的开发方法在数据处理和脂质注释方面表现出更好的性能。使用三种羊奶进一步评估了这种经过验证的方法。共鉴定了 150 种磷脂,包括很少报道的含有醚或乙烯基醚的磷脂。结果表明,磷脂可作为区分不同品种和来源羊奶的潜在标志物。实验和计算方法为牛奶中磷脂的研究提供了一种快速可靠的方法。
更新日期:2022-06-16
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