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Updated: Jul 11, 2025

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在质谱学中通过父子公式图表来确定母子公式和相关碎片公式

Sean Li1, Björn Bohman2,3, Gavin R Flematti2

  • 1School of Molecular Sciences, The University of Western Australia, 35 Stirling Highway, Crawley, 6009, Australia. sean.li@research.uwa.edu.au.

Journal of cheminformatics
|November 8, 2023
PubMed
概括

这项研究提出了一种用于从质谱数据中识别分子公式的新方法,其性能优于现有的得分. 该方法通过使用父子公式图表来提高天然产品化学和代谢学方面的准确性.

关键词:
组合学是一种组合学.碎片化 碎片化图形理论是指图形的理论.质谱测量质量谱测量代谢学 代谢学 代谢学一个分子式的分子公式.自然产品是天然产品.

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