Identifying the Unknowns by Aligning Fragmentation Trees

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• 作者：Florian Rasche ; Kerstin Scheubert ; Franziska Hufsky ; Thomas Zichner ; Marco Kai ; Ale拧 Svato拧 ; Sebastian B枚cker
• 刊名：Analytical Chemistry
• 出版年：2012
• 出版时间：April 3, 2012
• 年：2012
• 卷：84
• 期：7
• 页码：3417-3426
• 全文大小：691K
• 年卷期：v.84,no.7(April 3, 2012)
• ISSN：1520-6882

文摘

Mass spectrometry allows sensitive, automated, and high-throughput analysis of small molecules. In principle, tandem mass spectrometry allows us to identify 鈥渦nknown鈥?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鈥?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.