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
• Other Authors: School of Civil and Environmental Engineering
• Format: Article
• Language: English
• Published: 2021
• Subjects: Engineering::Civil engineering; Biotransformation; Algorithms
• Online Access: https://hdl.handle.net/10356/152068
• Institution: 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...