Prediction of low-energy collision-induced dissociation spectra of peptides with three or more charges
Prediction of low-energy collision-induced dissociation spectra of peptides with three or more charges
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DOI：
10.1021/ac050857k
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发表时间：
2005-10-01
影响因子：
7.4
通讯作者：
Zhang, ZQ
中科院分区：
文献类型：
--
作者：
Zhang, ZQ
基于“移动的质子”模型的多肽裂解动力学模型，已被报道用于定量预测单或双电荷多肽的低能碰撞诱导解离（CID）谱。然而，对于具有三个或更多电荷的肽，模拟过程是复杂且耗时的。本文提出了一个简化的模型，用于定量预测具有三个或三个以上电荷的肽离子的CID谱。还对模型的其他方面进行了改进，以适应大肽。通过生成许多已知的高电荷肽的预测来评估简化模型的性能，这些肽未包括在训练数据集中。结果表明，该模型是能够预测肽CID光谱与合理的准确性，在碎片离子强度的高电荷的肽离子高达5000 u的质量。
A kinetic model, based on the "mobile proton" model of peptide fragmentation, has been reported previously for quantitative prediction of low-energy collision-induced dissociation (CID) spectra of singly or doubly charged peptides. For peptides with three or more charges, however, the simulation process is complex and time-consuming. This paper describes a simplified model for quantitative prediction of CID spectra of peptide ions with three or more charges. Improvements on other aspects of the model were also made to accommodate large peptides. The performance of the simplified model was evaluated by generating predictions for many known highly charged peptides that were not included in the training data set. It was shown that the model is able to predict peptide CID spectra with reasonable accuracy in fragment ion intensities for highly charged peptide ions up to 5000 u in mass.