MS2Analyzer: A software for small molecule substructure annotations from accurate tandem mass spectra.
MS2Analyzer: A software for small molecule substructure annotations from accurate tandem mass spectra.
复制标题
DOI：
10.1021/ac502818e
复制
发表时间：
2014-11-04
影响因子：
7.4
通讯作者：
Fiehn, Oliver
中科院分区：
文献类型：
--
作者：
Ma, Yan;Kind, Tobias;Yang, Dawei;Leon, Carlos;Fiehn, Oliver
代谢组学实验中获得的大量串联质谱(MS/MS)的系统分析和解释是发现驱动研究的瓶颈。与所有已知的小分子结构相比，MS/MS质谱库很小，而且通常不是免费获得的。因此，开发了MS2Analyzer，以实现用户定义的数千个光谱的搜索，以获得质量光谱特征，例如中性损失、m/z差异以及来自MSP/MGF文件中的MS/MS光谱的产物和前体离子。该软件可在上免费获得。作为参考查询集，收集了147篇文献报道的中性损失及其对应的子结构。使用来自 11MS/MS文库的19个NIST329精确的结构已知化合物的串联质谱图测试了该集合将中性损失分析与亚结构注释联系起来的准确性。验证研究表明，在乙酰化、半胱氨酸偶联或糖基化等13个典型的中性损失中，92.1±6.4%正确地注释了相关的亚结构，而没有质谱学特征并不一定意味着没有这些亚结构。该工具已经成功地用于微藻中的复杂脂类。
Systematic analysis and interpretation of the large number of tandem mass spectra (MS/MS) obtained in metabolomics experiments is a bottleneck in discovery-driven research. MS/MS mass spectral libraries are small compared to all known small molecule structures and are often not freely available. MS2Analyzer was therefore developed to enable user-defined searches of thousands of spectra for mass spectral features such as neutral losses, m/z differences, and product and precursor ions from MS/MS spectra in MSP/MGF files. The software is freely available at . As the reference query set, 147 literature-reported neutral losses and their corresponding substructures were collected. This set was tested for accuracy of linking neutral loss analysis to substructure annotations using 19 329 accurate mass tandem mass spectra of structurally known compounds from the NIST11 MS/MS library. Validation studies showed that 92.1 ± 6.4% of 13 typical neutral losses such as acetylations, cysteine conjugates, or glycosylations are correct annotating the associated substructures, while the absence of mass spectra features does not necessarily imply the absence of such substructures. Use of this tool has been successfully demonstrated for complex lipids in microalgae.
登录
查看更多内容
DOI：
10.1007/s13361-012-0501-0
发表时间：
2013-01-01
影响因子：
3.2
作者：
Berendsen, Bjorn J. A.;Stolker, Linda A. M.;Nielen, Michel W. F.
通讯作者：
Nielen, Michel W. F.
影响因子：
2.3
作者：
Lafaye, A;Junot, C;Tabet, JC
通讯作者：
Tabet, JC
影响因子：
2.3
作者：
Levsel, Karsten;Schiebel, Hans-Martin;Ingendoh, Amid
通讯作者：
Ingendoh, Amid
影响因子：
3.5
作者：
Barupal DK;Kind T;Kothari SL;Lee DY;Fiehn O
通讯作者：
Fiehn O
影响因子：
4.1
作者：
Haag, Mathias;Schmidt, Angelika;Bruegger, Britta
通讯作者：
Bruegger, Britta