Systems Engineering and Computer Science Program, COPPE, Federal University of Rio de Janeiro, Brazil.
Anal Chem. 2009 Mar 1;81(5):1996-2003. doi: 10.1021/ac8025288.
Electron transfer dissociation (ETD) can dissociate highly charged ions. Efficient analysis of ions dissociated with ETD requires accurate determination of charge states for calculation of molecular weight. We created an algorithm to assign the charge state of ions often used for ETD. The program, Charge Prediction Machine (CPM), uses Bayesian decision theory to account for different charge reduction processes encountered in ETD and can also handle multiplex spectra. CPM correctly assigned charge states to 98% of the 13,097 MS2 spectra from a combined data set of four experiments. In a comparison between CPM and a competing program, Charger (ThermoFisher), CPM produced half the mistakes.
电子转移解离(ETD)可以使高电荷离子解离。为了对 ETD 解离的离子进行有效的分析,需要准确确定电荷状态以计算分子量。我们创建了一种算法来分配常用于 ETD 的离子的电荷状态。该程序称为电荷预测机(CPM),它使用贝叶斯决策理论来考虑 ETD 中遇到的不同电荷还原过程,并且还可以处理多重谱。CPM 正确分配了电荷状态,对来自四个实验的组合数据集的 13097 个 MS2 谱中的 98%进行了分配。在 CPM 与竞争程序 Charger(ThermoFisher)之间的比较中,CPM 产生的错误减少了一半。