NITPICK: peak identification for mass spectrometry data.
NITPICK: peak identification for mass spectrometry data.
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DOI：
10.1186/1471-2105-9-355
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发表时间：
2008-08-28
影响因子：
3
通讯作者：
Hamprecht FA
中科院分区：
文献类型：
--
作者：
Renard BY;Kirchner M;Steen H;Steen JA;Hamprecht FA
从质谱中可靠地提取特征是蛋白质组质谱（MS）实验自动化分析的基本步骤。这一贡献提出了一种稀疏模板回归方法，峰值拾取称为NITPICK。NITPICK是一款非贪婪、基于迭代模板的峰值拾取器，可对多组分质谱中复杂的重叠同位素分布进行去卷积。NITPICK是基于分数averagine，一个新的扩展Senko的著名的averagine模型，并在稀疏的，非负的最小角度回归，其中一个合适的，统计动机的早期停止标准的修改版本已被导出。NITPICK的优势在于对重叠混合物质谱的去卷积。进行了广泛的比较评价，并提供了模拟和真实世界的数据集的结果。NITPICK优于pepex，迄今为止唯一的替代，公开可用，非贪婪的特征提取例程。NITPICK是R编程语言的软件包，可以从下载。
The reliable extraction of features from mass spectra is a fundamental step in the automated analysis of proteomic mass spectrometry (MS) experiments. This contribution proposes a sparse template regression approach to peak picking called NITPICK. NITPICK is a Non-greedy, Iterative Template-based peak PICKer that deconvolves complex overlapping isotope distributions in multicomponent mass spectra. NITPICK is based on fractional averagine, a novel extension to Senko's well-known averagine model, and on a modified version of sparse, non-negative least angle regression, for which a suitable, statistically motivated early stopping criterion has been derived. The strength of NITPICK is the deconvolution of overlapping mixture mass spectra. Extensive comparative evaluation has been carried out and results are provided for simulated and real-world data sets. NITPICK outperforms pepex, to date the only alternate, publicly available, non-greedy feature extraction routine. NITPICK is available as software package for the R programming language and can be downloaded from .
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