Comparative analysis of mass spectral matching-based compound identification in gas chromatography-mass spectrometry.
Comparative analysis of mass spectral matching-based compound identification in gas chromatography-mass spectrometry.
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DOI：
10.1016/j.chroma.2013.05.021
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发表时间：
2013-07-12
期刊：
影响因子：
--
通讯作者：
Zhang X
中科院分区：
文献类型：
--
作者：
Koo I;Kim S;Zhang X
气相色谱-质谱法(GC-MS)中的化合物鉴定通常是通过将查询光谱与参考库中的光谱进行匹配来实现的。虽然已经开发了几种光谱相似性度量并使用小型参考库进行了比较，但光谱相似性度量与参考库大小之间的关系如何影响识别精度以及最佳权重因子仍是未知的。我们使用了三个参考库来考察最优权因子、光谱相似性度量和参考库大小的相关性。我们的研究表明，最佳权重因子不仅取决于光谱相似性度量，还取决于参考库的大小。尽管计算开销较大，但混合半偏相关度量在所有测试参考库中的性能都优于现有的所有光谱相似性度量。此外，通过改变参考库的大小，估计了未来使用更大的参考库进行化合物识别的准确性。仿真研究表明，未来随着参考库的增加，混合半偏相关度量的性能会更好。
Compound identification in gas chromatography–mass spectrometry (GC-MS) is usually achieved by matching query spectra to spectra present in a reference library. Although several spectral similarity measures have been developed and compared using a small reference library, it still remains unknown how the relationship between the spectral similarity measure and the size of reference library affects on the identification accuracy as well as the optimal weight factor. We used three reference libraries to investigate the dependency of the optimal weight factor, spectral similarity measure and the size of reference library. Our study demonstrated that the optimal weight factor depends on not only spectral similarity measure but also the size of reference library. The mixture semi-partial correlation measure outperforms all existing spectral similarity measures in all tested reference libraries, in spite of the computational expense. Furthermore, the accuracy of compound identification using a larger reference library in future is estimated by varying the size of reference library. Simulation study indicates that the mixture semi-partial correlation measure will have the best performance with the increase of reference library in future.
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影响因子：
7.4
作者：
Koo, Imhoi;Zhang, Xiang;Kim, Seongho
通讯作者：
Kim, Seongho
在综合二维气相色谱时质谱法中计算二维保留指数的一种方法。
DOI：
10.1016/j.chroma.2011.02.072
发表时间：
2011-05-06
期刊：
Journal of chromatography. A
影响因子：
--
作者：
Zhao Y;Zhang J;Wang B;Kim SH;Fang A;Bogdanov B;Zhou Z;McClain C;Zhang X
通讯作者：
Zhang X
DOI：
10.1016/1044-0305(94)87009-8
发表时间：
1994-09-01
影响因子：
3.2
作者：
STEIN, SE;SCOTT, DR
通讯作者：
SCOTT, DR
影响因子：
7.4
作者：
ATWATER, BL;STAUFFER, DB;PETERSON, DW
通讯作者：
PETERSON, DW
影响因子：
4.1
作者：
Koo, Imhoi;Zhao, Yaping;Zhang, Xiang
通讯作者：
Zhang, Xiang