Automated reduction and interpretation of high resolution electrospray mass spectra of large molecules
Automated reduction and interpretation of high resolution electrospray mass spectra of large molecules
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DOI：
10.1016/s1044-0305(99)00157-9
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发表时间：
2000-04-01
影响因子：
3.2
通讯作者：
McLafferty, FW
中科院分区：
文献类型：
--
作者：
Horn, DM;Zubarev, RA;McLafferty, FW
在这里，一个全自动的计算机算法被应用于多肽和蛋白质的复杂的质谱学。这种方法使用减法找峰程序来定位光谱中可能的同位素团簇，将这些组合应用于先前用于确定初级电荷的傅里叶变换/帕特森方法和用于确定最丰度同位素峰的m/z的理论导出的同位素丰度分布的最小二乘拟合方法的组合，以及这种测定的统计可靠性。如果预测的蛋白质序列可用，则检查每个这样的m/z值是否被指定为序列片段。设计了一种新的信噪比计算方法，用于准确确定高峰密度光谱的基线和噪声宽度。在2小时内，该程序确定了824个同位素簇，代表191 kDa蛋白质的GluC消化光谱中的581个质量值；这比之前使用的极其繁琐的操作员应用的方法发现的质量值的数量多50%。该程序应普遍适用于包括DNA和聚合物在内的大分子类别，建议使用Horn(TRASH)对光谱进行彻底的高分辨率分析作为程序的动词。(J am Soc质谱仪2000，11,320-332)(C)2000美国质谱学学会。
Here a fully automated computer algorithm is applied to complex mass spectra of peptides and proteins. This method uses a subtractive peak finding routine to locate possible isotopic clusters in the spectrum, subjecting these to a combination of the previous Fourier transform/ Patterson method for primary charge determination and the method for least-squares fitting to a theoretically derived isotopic abundance distribution for m/z determination of the most abundant isotopic peak, and the statistical reliability of this determination. If a predicted protein sequence is available, each such m/z value is checked for assignment as a sequence fragment. A new signal-to-noise calculation procedure has been devised for accurate determination of baseline and noise width for spectra with high peak density. In 2 h, the program identified 824 isotopic clusters representing 581 mass values in the spectrum of a GluC digest of a 191 kDa protein; this is >50% more than the number of mass values found by the extremely tedious operator-applied methodology used previously. The program should be generally applicable to classes of large molecules, including DNA and polymers, Thorough high resolution analysis of spectra by Horn (THRASH) is proposed as the program's verb. (J Am Soc Mass Spectrom 2000, 11, 320 -332) (C) 2000 American Society for Mass Spectrometry.