Wehofsky Marco, Hoffmann Ralf
Biologisch-Medizinisches Forschungszentrum (BMFZ), Heinrich-Heine-Universität, D-40255 Düsseldorf, Germany.
J Mass Spectrom. 2002 Feb;37(2):223-9. doi: 10.1002/jms.278.
Electrospray ionization (ESI) of peptides and proteins produces a series of multiply charged ions with a mass/charge (m/z) ratio between 500 and 2000. The resulting mass spectra are crowded by these multiple charge values for each molecular mass and an isotopic cluster for each nominal m/z value. Here, we report a new algorithm simultaneously to deconvolute and deisotope ESI mass spectra from complex peptide samples based on their mass-dependent isotopic mean pattern. All signals corresponding to one peptide in the sample were reduced to one singly charged monoisotopic peak, thereby significantly reducing the number of signals, increasing the signal intensity and improving the signal-to-noise ratio. The mass list produced could be used directly for database searching. The developed algorithm also simplified interpretation of fragment ion spectra of multiply charged parent ions.
肽和蛋白质的电喷雾电离（ESI）会产生一系列质质量/质荷比（m/z）在500至2000之间的多电荷离子。对于每个分子量而言，由此产生的质谱图会被这些多个电荷值以及每个标称m/z值的一个同位素簇所充斥。在此，我们报告一种新算法，该算法基于质量相关的同位素平均模式，同时对来自复杂肽样品的ESI质谱进行去卷积和去同位素处理。样品中对应于一种肽的所有信号都被简化为一个单电荷单同位素峰，从而显著减少信号数量、增加信号强度并提高信噪比。所生成的质量列表可直接用于数据库搜索。所开发的算法还简化了多电荷母离子的碎片离子谱的解读。
