Comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry peak sorting algorithm
Comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry peak sorting algorithm
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DOI：
10.1016/j.chroma.2007.11.101
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发表时间：
2008-02-01
影响因子：
4.1
通讯作者：
Zhang, Xiang
中科院分区：
文献类型：
--
作者：
Oh, Cheolhwan;Huang, Xiaodong;Zhang, Xiang
报道了一种新的二维气相色谱/飞行时间质谱（GC x GC/TOF-MS）峰分选方法。峰分选的目的是从分析方法中检测到的数千个峰中识别不同样品中出现的相同代谢物的峰。所开发的算法是基于以下事实：给定分析物的色谱峰在所有色谱图中具有相似的保留时间。首先通过ChromaTOF（Leco）软件处理原始仪器数据以提供峰表。我们的算法通过利用峰表中的第一和第二维保留时间以及电子碰撞电离过程中产生的质谱来实现峰排序。该算法使用几个搜索标准搜索峰表中由相同类型代谢物产生的峰。我们的软件还包括从分选结果中消除非目标峰的选项，例如，污染物的峰值。已使用标准代谢物的混合物和另一种加标到人血清中的标准代谢物的混合物对开发的软件包进行了测试。人工验证表明，该算法具有较高的峰分选精度。(C)2007 Elsevier B. V.保留所有权利。
We report a novel peak sorting method for the two-dimensional gas chromatography/time-of-flight mass spectrometry (GC x GC/TOF-MS) system. The objective of peak sorting is to recognize peaks from the same metabolite occurring in different samples from thousands of peaks detected in the analytical procedure. The developed algorithm is based on the fact that the chromatographic peaks for a given analyte have similar retention times in all of the chromatograms. Raw instrument data are first processed by ChromaTOF (Leco) software to Provide the peak tables. Our algorithm achieves peak sorting by utilizing the first- and second-dimension retention times in the peak tables and the mass spectra generated during the process of electron impact ionization. The algorithm searches the peak tables for the peaks generated by the same type of metabolite using several search criteria. Our software also includes options to eliminate non-target peaks from the sorting results, e.g., peaks of contaminants. The developed software package has been tested using a mixture of standard metabolites and another mixture of standard metabolites spiked into human serum. Manual validation demonstrates high accuracy of peak sorting with this algorithm. (C) 2007 Elsevier B.V. All rights reserved.