A universal denoising and peak picking algorithm for LC-MS based on matched filtration in the chromatographic time domain
A universal denoising and peak picking algorithm for LC-MS based on matched filtration in the chromatographic time domain
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DOI：
10.1021/ac0301806
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发表时间：
2003-11-15
影响因子：
7.4
通讯作者：
Karger, BL
中科院分区：
文献类型：
--
作者：
Andreev, VP;Rejtar, T;Karger, BL
本文介绍了一种新的用于LC-MS数据分析的去噪和峰提取算法（MEND，匹配滤波与实验噪声测定）。该算法最大限度地减少随机和化学噪声，以确定对应于样品组分的MS峰。数据集中的噪声特性通过实验确定并用于有效的去噪。MEND显示，使低强度的峰被检测到，从而为样品分析提供额外的有用信息。在色谱时域中进行的去噪过程不会使m/z域中的峰形失真，从而能够准确测定MS峰质心，包括低强度峰。MEND已被应用于蛋白质混合物的胰蛋白酶解物的LC-MALDI-TOF-MS和LC-ESI-TOF-MS数据的去噪。MEND显示抑制化学和随机噪声和基线波动，以及过滤掉源自基质（MALDI）或移动的相（ESI）的假峰。此外，由于信噪比和质量准确度的提高，MEND显示出通过允许选择大量差异表达的ICAT对而对蛋白质表达分析有效。
A new denoising and peak picking algorithm (MEND, matched filtration with experimental noise determination) for analysis of LC-MS data is described. The algorithm minimizes both random and chemical noise in order to determine MS peaks corresponding to sample components. Noise characteristics in the data set are experimentally determined and used for efficient denoising. MEND is shown to enable low-intensity peaks to be detected, thus providing additional useful information for sample analysis. The process of denoising, performed in the chromatographic time domain, does not distort peak shapes in the m/z domain, allowing accurate determination of MS peak centroids, including low-intensity peaks. MEND has been applied to denoising of LC-MALDI-TOF-MS and LC-ESI-TOF-MS data for tryptic digests of protein mixtures. MEND is shown to suppress chemical and random noise and baseline fluctuations, as well as filter out false peaks originating from the matrix (MALDI) or mobile phase (ESI). In addition, MEND is shown to be effective for protein expression analysis by allowing selection of a large number of differentially expressed ICAT pairs, due to increased signal-to-noise ratio and mass accuracy.