Alignment of high resolution mass spectra: development of a heuristic approach for metabolomics
Alignment of high resolution mass spectra: development of a heuristic approach for metabolomics
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DOI：
10.1007/s11306-006-0021-7
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发表时间：
2006-06-01
期刊：
影响因子：
3.6
通讯作者：
Grant, David F.
中科院分区：
文献类型：
--
作者：
Kazmi, Saira A.;Ghosh, Samiran;Grant, David F.
使用质谱法对由数千种化合物组成的样品进行代谢组学分析的挑战之一是峰识别和对齐。本文讨论的问题，对齐质谱数据从不同的样品在m/z测量误差考虑，以确定平均组分m/z峰值。开发的对准方案考虑了仪器m/z测量，以便使用与自动目视检查和对准相当的技术来精确地对准两个或更多个样品。使用质谱图或重复的人尿液样本获得的结果表明，这种启发式比对方法比使用分层聚类算法的其他方法更有效。输出包括光谱分量的平均MP和强度值以及来自不同样本的匹配数量。使用这种对齐策略的主要优点之一是，它消除了当使用预定的固定箱来识别和联合收割机峰值以进行平均时发生的边界问题，并且高效的运行时间允许快速处理大数据集。
One of the challenges of using mass spectrometry for metabolomic analyses of samples consisting of thousands of compounds is that of peak identification and alignment. This paper addresses the issue of aligning mass spectral data from different samples in m/z measurement error into consideration order to determine average component m/z peak values. The alignment scheme developed takes the instrument m/z measurement into consideration in order to heuristically align two or more samples using a technique comparable to automated visual inspection and alignment. The results obtained using mass spectral profiles or replicate human urine samples suggest that this heuristic alignment approach is more efficient than other approaches using hierarchical clustering algorithms. The output consists of an average MP and intensity value for the spectral components together with the number of matches from the different samples. One of the major advantages of using this alignment strategy is that it eliminates the boundary problem that occurs when using predetermined fixed bins to identify and combine peaks for averaging and the efficient runtime allows large datasets to be processed quickly.