A new matching algorithm for high resolution mass spectra
A new matching algorithm for high resolution mass spectra
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DOI：
10.1016/j.jasms.2004.03.008
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发表时间：
2004-08-01
影响因子：
3.2
通讯作者：
Smedsgaard, J
中科院分区：
文献类型：
--
作者：
Hansen, ME;Smedsgaard, J
我们提出了一种新的匹配算法，旨在比较高分辨率的光谱。而现有的方法必然要比较固定的离子质量的间隔，精确的质谱（AMS）距离方法在这里提出的是独立的任何对齐。基于Jeffreys-Matusitas（JM）距离，可以计算光谱对上观察到的峰之间的差异，并用于找到峰之间的唯一对应关系。该方法考虑到光谱分辨率可能存在差异。该算法是用于索引的数据库中包含80个准确的质谱从分析的提取物的80株代表的9个密切相关的物种在青霉菌系列Viviolata。使用该算法，我们可以获得近似97 -98%的检索性能，这与现有方法中的最佳方法（例如，点积距离）。此外，所提出的方法是独立于任何变量对齐程序或分箱。(C)2004年美国质谱学会。
We present a new matching algorithm designed to compare high-resolution spectra. Whereas existing methods are bound to compare fixed intervals of ion masses, the accurate mass spectrum (AMS) distance method presented here is independent of any alignment. Based on the Jeffreys-Matusitas (JM) distance, a difference between observed peaks across pairs of spectra can be calculated, and used to find a unique correspondence between the peaks. The method takes into account that there may be differences in resolution of the spectra. The algorithm is used for indexing in a database containing 80 accurate mass spectra from an analysis of extracts of 80 isolates representing the nine closely related species in the Penicillium series Viridicata. Using this algorithm we can obtain a retrieval performance of approximate to97-98% that is comparable with the best of the existing methods (e.g., the dot-product distance). Furthermore, the presented method is independent of any variable alignment procedures or binning. (C) 2004 American Society for Mass Spectrometry.