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使用平均场方法独立成分分析对具有重叠气相色谱 - 质谱信号的脂肪酸进行表征。

Using mean field approach independent component analysis to fatty acid characterization with overlapped GC-MS signals.

作者信息

Vosough Maryam

机构信息

Chemistry and Chemical Engineering Research Center of Iran, P.O. Box 14335-186, Tehran, Iran.

出版信息

Anal Chim Acta. 2007 Aug 29;598(2):219-26. doi: 10.1016/j.aca.2007.07.041. Epub 2007 Jul 22.

Abstract

In this paper, mean field independent component analysis (MF-ICA) was applied as a deconvolution method to separate complex gas chromatographic-mass spectrometric (GC-MS) signals obtained from fatty acid analysis of fish oil. The separation which is a blind operation was used as a complementary method in identification of the unknown components of a mixture and in quantification purposes, as well. In MF-ICA, the sources (mass spectra) are recovered from the mean of their posterior distributions and mixing matrix (chromatograms) and noise level are estimated through the maximum a posterior (MAP) solution. The number of independent components (ICs) in the overlapping signals can be estimated by the difference between the reconstructed and original GC-MS data. It was found that the chromatographic profiles and the mass spectra of the components in overlapping multicomponent GC-MS data can be accurately recovered with and without previously background correction. The resolved mass spectral sources satisfactory are identified using mass spectral search system. The recovered chromatographic area and the relative content of each analyte considering selected number of ICs are calculated and the results are compared with the ones obtained previously by using heuristic evolving latent projections (HELP) method.

摘要

在本文中,平均场独立成分分析(MF-ICA)被用作一种反卷积方法,以分离从鱼油脂肪酸分析中获得的复杂气相色谱 - 质谱(GC-MS)信号。这种作为盲操作的分离方法,还被用作混合物未知成分鉴定和定量分析的补充方法。在MF-ICA中,通过后验分布的均值恢复源(质谱),并通过最大后验(MAP)解估计混合矩阵(色谱图)和噪声水平。重叠信号中独立成分(IC)的数量可以通过重建的和原始的GC-MS数据之间的差异来估计。结果发现,无论是否预先进行背景校正,重叠多组分GC-MS数据中各成分的色谱图和质谱都能被准确恢复。使用质谱搜索系统对解析出的令人满意的质谱源进行鉴定。计算考虑选定数量IC的每种分析物的回收色谱面积和相对含量,并将结果与之前使用启发式演化潜投影(HELP)方法获得的结果进行比较。

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