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Updated: Sep 16, 2025

Navigating the Mass Spectrometry-Based Proteomic Data Using Free Computational Tools
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SingleFrag:一种深度学习工具,用于MS/MS碎片和光谱预测以及代谢物注释

Maribel Pérez-Ribera1, Muhammad Faizan-Khan2, Roger Giné2

  • 1Department of Chemical Engineering, Universitat Rovira i Virgili, 43007 Tarragona, Catalonia.

Briefings in bioinformatics
|July 11, 2025
PubMed
概括

使用双重质谱法 (MS/MS) 准确地识别代谢物是具有挑战性的,因为光谱库有限. 新的深度学习工具SingleFrag可以预测单个分子碎片,改善未知的MS/MS光谱的注释.

关键词:
图形神经网络是一个神经网络.在的碎片化.在MS/MS/MS上使用.机器学习 机器学习代谢产物的代谢物

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