Retrieving and Utilizing Hypothetical Neutral Losses from Tandem Mass Spectra for Spectral Similarity Analysis and Unknown Metabolite Annotation
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 difference between a pair of fragment ions in a MS2 spectrum. We demonstrated that HNL values contain core structural information that can be used to accurately assess the structural similarity between two MS2 spectra. We then developed the Core Structure-based Search (CSS) algorithm based on HNL values...
Dr. Hongbin Li has been elected as a Fellow of the American Association for the Advancement of Science. AAAS Fellows are elected each year by their peers on the organization's governing body. The title recognizes important contributions to STEM...
Dr. Allan Bertram has been awarded the Brockhouse Canada Prize for Interdisciplinary Research in Science and Engineering for his work in climate research. Bertram is recognized alongside collaborators from the University of Toronto, Dalhousie...
