Automatic analysis of hydrogen/deuterium exchange mass spectra of peptides and proteins using calculations of isotopic distributions
Automatic analysis of hydrogen/deuterium exchange mass spectra of peptides and proteins using calculations of isotopic distributions
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DOI：
10.1016/s1044-0305(01)00301-4
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发表时间：
2001-11-01
影响因子：
3.2
通讯作者：
Håkansson, P
中科院分区：
文献类型：
--
作者：
Palmblad, M;Buijs, J;Håkansson, P
高质量分辨能力已被证明是有用的研究蛋白质的构象动力学的氢/氘（H/D）交换。开发了一种计算机算法，该算法自动识别肽和它们的氘掺入程度，从碰撞诱导解离（CID）或电子捕获解离（ECD）产生的酶促脱乙酰基酶或碎片离子的H/D交换质谱。计算机算法比较测量和计算的同位素分布，并使用快速傅立叶变换（FFT）快速计算同位素分布。该算法有利于H/D交换质谱的快速和自动化分析，适用于肽和蛋白质结构研究的高通量方法。该算法还使识别独立于与未被篡改的控制样本的比较。模拟同位素分布以及实验数据，如傅立叶变换离子回旋共振（FTICR）质谱的肌红蛋白消化酶，和CID和ECD谱的物质P的算法的适用性证明（C）2001年美国质谱学会。
High mass-resolving power has been shown to be useful for studying the conformational dynamics of proteins by hydrogen/deuterium (H/D) exchange. A computer algorithm was developed that automatically identifies peptides and their extent of deuterium incorporation from H/D exchange mass spectra of enzymatic digests or fragment ions produced by collisionally induced dissociation (CID) or electron capture dissociation (ECD). The computer algorithm compares measured and calculated isotopic distributions and uses a fast calculation of isotopic distributions using the fast Fourier transform (FFT). The algorithm facilitates rapid and automated analysis of H/D exchange mass spectra suitable for high-throughput approaches to the study of peptide and protein structures. The algorithm also makes the identification independent on comparisons with undeuterated control samples. The applicability of the algorithm was demonstrated on simulated isotopic distributions as well as on experimental data, such as Fourier transform ion cyclotron resonance (FTICR) mass spectra of myoglobin peptic digests, and CID and ECD spectra of substance P. (C) 2001 American Society for Mass Spectrometry.