Data reduction of isotope-resolved LC-MS spectra
Data reduction of isotope-resolved LC-MS spectra
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DOI：
10.1093/bioinformatics/btm083
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发表时间：
2007-06-01
期刊：
影响因子：
5.8
通讯作者：
Angeletti, Ruth Hogue
中科院分区：
文献类型：
--
作者：
Du, Peicheng;Sudha, Rajagopalan;Angeletti, Ruth Hogue
动机：由于生物样品固有的复杂性、噪声和非平坦基线，液相色谱-质谱 (LC-MS) 谱图的数据缩减可能是一个挑战。我们提出了一种新算法 LCMS-2D，用于可靠地减少 LC-MS 蛋白质组数据。结果：LCMS-2D 可以通过多次扫描可靠地将 LC-MS 谱减少到洗脱峰列表，随后减少到肽质量列表。通过使用新颖的迭代取峰步骤、“救援”步骤和改进的变量选择方法，它能够消除噪声，并对 m/z 重叠、保留时间重叠或两者兼而有之的峰进行解卷积。 LGMS-2D 在三组带注释的 LC-MS 谱图上表现良好，产生的结果优于 PepList、msInspect 和供应商软件 BioAnalyst 的结果。
Motivation: Data reduction of liquid chromatography-mass spectrometry (LC-MS) spectra can be a challenge due to the inherent complexity of biological samples, noise and non-flat baseline. We present a new algorithm, LCMS-2D, for reliable data reduction of LC-MS proteomics data.Results: LCMS-2D can reliably reduce LC-MS spectra with multiple scans to a list of elution peaks, and subsequently to a list of peptide masses. It is capable of noise removal, and deconvoluting peaks that overlap in m/z, in retention time, or both, by using a novel iterative peak-picking step, a 'rescue' step, and a modified variable selection method. LGMS-2D performs well with three sets of annotated LC-MS spectra, yielding results that are better than those from PepList, msInspect and the vendor software BioAnalyst.