MS2MP:一种深度学习框架,用于从MS/MS-based Untargeted Metabolomics中预测代谢途径
Han Bao1,2,3, Xiuqiong Zhang1,2,3, Xinxin Wang1,2,3
1State Key Laboratory of Medical Proteomics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P. R. China.
Analytical chemistry
|June 30, 2025
概括
我们开发了MS2MP,这是一种深度学习工具,可以从质谱数据直接预测代谢途径,从而绕过代谢物识别的需要. 这加速了复杂生物系统的发现.
科学领域:
- 代谢学 代谢学 代谢学
- 生物信息学是一种生物信息学.
- 计算生物学 计算生物学
背景情况:
- 未定位的代谢学产生了具有低代谢物注释率的复杂数据,限制了途径丰富分析.
- 目前的方法依赖于先前的代谢物识别,这往往是不完整的.
研究的目的:
- 开发一种新的深度学习框架,MS2MP,用于直接从双重质谱 (MS2) 频谱中预测KEGG路径.
- 为了能够在没有先前的代谢物注释的情况下进行途径丰富分析.
主要方法:
- MS2MP使用图形神经网络架构来学习MS2光谱特征和代谢途径之间的关系.
- 为了分析,MS2光谱以碎片树图表表示.
- 该框架在33,221个实验MS2频谱上进行了训练.
主要成果:
- MS2MP实现了高预测性能 (在交叉验证中达到94.1%的平衡精度,在独立测试集中达到87.8%-91.2%).
- 对于97%-98%的测试代谢物标准,实现了精确匹配.
- 在转基因玉米中确定了以前被忽视的途径中断,包括烯胺生物合成.
结论:
- MS2MP是从MS2光谱直接预测代谢途径的第一个工具.
- 这种方法提高了路径丰富分析效率和生物发现.
- 有助于更深入地了解复杂的代谢网络.
相关概念视频
Peptide Identification Using Tandem Mass Spectrometry
Tandem mass spectrometry, also known as MS/MS or MS2, is an analytical technique that employs two mass analyzers. Essentially it is a series of mass spectrometers that helps isolate a particular biomolecule and then helps study its chemical properties.
This technique helps gather information regarding the protein from which the peptide was obtained and to study the peptides’ amino acid sequence. Identifying peptides from a complex mixture is an important component of the growing field of...
This technique helps gather information regarding the protein from which the peptide was obtained and to study the peptides’ amino acid sequence. Identifying peptides from a complex mixture is an important component of the growing field of...
Tandem Mass Spectrometry
Tandem mass spectrometry is a technique that uses multiple mass analyzers in series to obtain a higher selectivity and reduce chemical noise during analyte detection. Instruments with multiple analyzers separated by an interaction cell enable secondary fragmentation and selected study of the fragment ions.Secondary fragmentations occur in the interaction cell and can be induced by various factors. Fragmentation induced by collision with inert gases, such as N2, Ar, He, etc., is called...


