A universal algorithm for fast and automated charge state deconvolution of electrospray mass-to-charge ratio spectra
A universal algorithm for fast and automated charge state deconvolution of electrospray mass-to-charge ratio spectra
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DOI：
10.1016/s1044-0305(97)00284-5
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发表时间：
1998-03-01
影响因子：
3.2
通讯作者：
Marshall, AG
中科院分区：
文献类型：
--
作者：
Zhang, ZQ;Marshall, AG
本文提出了一种新的电喷雾质荷比谱的电荷态测定和去卷积算法。该算法（MATRICCORE）是基于一个电荷评分计划，该计划将所有高于阈值的成员的家庭的电荷状态或同位素成分，并去卷积低和高分辨率的质荷比光谱，有或没有一个峰列表（棒图）。在大多数情况下使用评分权重因子log（I/I-0），其中I是计算质荷比时的信号幅度，I-0是接近该质荷比的信号阈值。对于其中所有同位素峰都被分辨的高分辨率质荷比光谱，该算法可以对相同或不同电荷状态的重叠同位素多重峰进行去卷积。与其他去卷积技术相比，该算法是鲁棒的、快速的和完全自动化的（即，在去卷积处理期间没有用户输入）。它消除了伪影峰值，而不会引入峰值失真。实验ESI傅里叶变换离子回旋共振质荷比光谱（低和高分辨率）证明了它的性能。电荷状态去卷积产生一个“零电荷”的质谱应证明特别有用的解释复杂的混合物的光谱，识别污染物，非共价加合物，片段（N-末端，C-末端，内部），和电喷雾生物大分子的化学修饰。(C)1998年美国质谱学会。
This article describes a new algorithm for charge state determination and deconvolution of electrospray ionization (ESI) mass-to-charge ratio spectra. The algorithm (ZSCORE) is based on a charge scoring scheme that incorporates all above-threshold members of a family of charge states or isotopic components, and deconvolves both low- and high-resolution mass-to-charge ratio spectra, with or without a peak list (stick plot). A scoring weight factor, log (I/I-0), in which I is the signal magnitude at a calculated mass-to-charge ratio, and I-0 is the signal threshold near that mass-to-charge ratio, was used in most cases. For high-resolution mass-to-charge ratio spectra in which all isotopic peaks are resolved, the algorithm can deconvolve overlapped isotopic multiplets of the same or different charge state. Compared to other deconvolution techniques, the algorithm is robust, rapid, and fully automated (i.e., no user input during the deconvolution process). It eliminates artifact peaks without introducing peak distortions. Its performance is demonstrated for experimental ESI Fourier transform ion cyclotron resonance mass-to-charge ratio spectra (both low and high resolution). Charge state deconvolution to yield a "zero-charge" mass spectrum should prove particularly useful for interpreting spectra of complex mixtures, identifying contaminants, noncovalent adducts, fragments (N-terminal, C-terminal, internal), and chemical modifications of electrosprayed biomacromolecules. (C) 1998 American Society for Mass Spectrometry.