Retrieving and utilizing hypothetical neutral losses from tandem mass spectra for spectral similarity analysis and unknown metabolite annotation

• Main Authors: Xing, Shipei, Hu, Yan, Yin, Zixuan, Liu, Min, Tang, Xiaoyu, Fang, Mingliang, Huan, Tao
• 其他作者: School of Civil and Environmental Engineering
• 格式: Article
• 語言: English
• 出版: 2021
• 主題: Engineering::Civil engineering; Biotransformation; Algorithms
• 在線閱讀: https://hdl.handle.net/10356/152068
• 機構: Nanyang Technological University

Spectral similarity comparison through tandem mass spectrometry (MS²) is a powerful approach to annotate known and unknown metabolic features in mass spectrometry (MS)-based untargeted metabolomics. In this work, we proposed the concept of hypothetical neutral loss (HNL), which is the mass differenc...