Journal
ANALYTICAL CHEMISTRY
Volume 84, Issue 7, Pages 3417-3426Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ac300304u
Keywords
-
Categories
Funding
- Deutsche Forschungsgemeinschaft [BO 1910/10-1]
- International Max Planck Research School, Jena
- Max Planck Society
Ask authors/readers for more resources
Mass spectrometry allows sensitive, automated, and high-throughput analysis of small molecules. In principle, tandem mass spectrometry allows us to identify unknown small molecules not in any database, but the automated interpretation of such data is in its infancy. Fragmentation trees have recently been introduced for the automated analysis of the fragmentation patterns of small molecules. We present a method for the automated comparison of such fragmentation patterns, based on aligning the compounds' fragmentation trees. We cluster compounds based solely on their fragmentation patterns and show a good agreement with known compound classes. Fragmentation pattern similarities are strongly correlated with the chemical similarity of molecules. We present a tool for searching a database for compounds with fragmentation pattern similar to an unknown sample compound. We apply this tool to metabolites from Icelandic poppy. Our method allows fully automated computational identification of small molecules that cannot be found in any database.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available