Molecular Formula Identification Using Isotope Pattern Analysis and Calculation of Fragmentation Trees.
Molecular Formula Identification Using Isotope Pattern Analysis and Calculation of Fragmentation Trees.
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DOI：
10.5702/massspectrometry.s0037
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发表时间：
2014-01-01
期刊：
影响因子：
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通讯作者：
Bocker, Sebastian
中科院分区：
文献类型：
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作者：
Duhrkop, Kai;Hufsky, Franziska;Bocker, Sebastian
我们介绍了在CASMI 2013竞赛中鉴定分子公式的从头自动化方法的结果。仅提交了类别1（分子公式识别）的结果。我们的方法结合了同位素模式分析和破碎模式分析，并且完全独立于任何（光谱和结构）数据库。我们正确地确定了十二个挑战中十个分子公式，这是在此类别中竞争的最佳自动化方法。
We present the results of a fully automated de novo approach for identification of molecular formulas in the CASMI 2013 contest. Only results for Category 1 (molecular formula identification) were submitted. Our approach combines isotope pattern analysis and fragmentation pattern analysis and is completely independent from any (spectral and structural) database. We correctly identified the molecular formula for ten out of twelve challenges, being the best automated method competing in this category.