Zhang Zhongqi
Analytical Sciences, Amgen Inc., One Amgen Center Drive, Thousand Oaks, California 91320, USA.
Anal Chem. 2005 Oct 1;77(19):6364-73. doi: 10.1021/ac050857k.
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.
此前已报道了一种基于肽片段化“移动质子”模型的动力学模型，用于定量预测单电荷或双电荷肽的低能碰撞诱导解离（CID）光谱。然而，对于具有三个或更多电荷的肽，模拟过程复杂且耗时。本文描述了一种用于定量预测具有三个或更多电荷的肽离子CID光谱的简化模型。还对模型的其他方面进行了改进，以适应大肽段。通过对许多未包含在训练数据集中的已知高电荷肽进行预测，评估了简化模型的性能。结果表明，该模型能够以合理的准确度预测质量高达5000 u的高电荷肽离子的碎片离子强度的肽CID光谱。
