A new technique (COMSPARI) to facilitate the identification of minor compounds in complex mixtures by GC/MS and LC/MS: Tools for the visualization of matched datasets
A new technique (COMSPARI) to facilitate the identification of minor compounds in complex mixtures by GC/MS and LC/MS: Tools for the visualization of matched datasets
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DOI：
10.1016/j.jasms.2003.12.011
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发表时间：
2004-04-01
影响因子：
3.2
通讯作者：
Hau, J
中科院分区：
文献类型：
--
作者：
Katz, JE;Dumlao, DS;Hau, J
在快速发展的代谢组学领域，通过色谱法结合质谱法分析复杂的生物样品是常见的。虽然有几种技术可用于检测单个样品中的显著峰，但仍然难以确定相似样品之间的微小差异。使用常规软件，对单个色谱图或单个质谱图的目视检查通常用处不大，因为小分子组成的差异太小而无法识别。因此，我们开发了一种新的方法来可视化质谱数据集使用的工具，使人们可以很容易地检测这些小的差异质谱和色谱图来自匹配的样品。使用这些工具从野生型和甲基转移酶敲除菌株的酵母酿酒酵母的提取物，我们能够很容易地确定这些质谱在我们的数据集是不同的野生型和敲除提取物之间，并确定所涉及的分子。该软件还成功地应用于一组LC/MS数据，从肽的酶，用相同的底物，但不同的酶进行。我们已将此可视化工具命名为COMSPARI（空间保留信息的比较），并通过互联网http://www.biomechanic.org/comspari/公开提供该软件。(C)2004年美国质谱学会。
In the rapidly growing field of metabolomics, it is common to analyze complex biological samples by chromatography coupled to mass spectrometry. While several techniques are available for the detection of significant peaks in individual samples, it is still difficult to determine small differences between similar samples. Using conventional software, visual inspections of individual chromatograms or individual mass spectra are often of little use because the differences in the composition of small molecules are too small to be recognizable. Thus, we developed a new approach to visualizing mass spectral datasets using a tool that allows one to easily detect these small differences between mass spectra and chromatograms derived from matched samples. Using these tools on extracts from wild-type and methyltransferase knockout strains of the yeast Saccharomyces cerevisiae, we were able to readily identify those mass spectra in our data sets that were different between the wild-type and the knockout extracts and to identify the molecules involved. The software was also successfully applied to a set of LC/MS data from peptide digests that were performed with identical substrates but different enzymes. We have named this visualization tool COMSPARI (COMparision of SPectrAl Retention Information) and are making the software publicly available via Internet at http://www.biomechanic.org/comspari/. (C) 2004 American Society for Mass Spectrometry.