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混合物样品经过GC-MS系统分析,其中保留时间接近的物质经过色谱后不能被完全分离,导致成分的谱峰重叠,得到的质谱图会包含共流出物的干扰,最终将导致定性分析的准确率和可靠性降低[1]。本文采用基于Backfolding算法提取纯净的质谱谱图。该算法是基于矩阵的算法,首先将原始GC-MS数据表示为矩阵形式,然后将矩阵中相邻扫描质谱图相减,得到的正值和负值的绝对值分别保存在单独的数据集中,相减操作能够去除一些随扫描时间变化较小的噪声干扰。之后,分别对相减得到的两个数据集进行移位操作并重新相加组合成一个矩阵,重新组合的数据的色谱分辨率会有明显的提高[2-4]。最后将新合成的矩阵经过一系列的矩阵运算,可以得到代表纯净成分的质谱数据的矩阵[5-7]。
The mixture samples were analyzed by GC-MS system. The substances with close retention time could not be separated completely after chromatography, which resulted in the overlap of the peaks of the components. The obtained spectra would contain interference of co-effluent, which eventually led to the accuracy of qualitative analysis And reduced reliability [1]. In this paper, based on Backfolding algorithm to extract pure spectrum spectrum. The algorithm is a matrix-based algorithm. Firstly, the original GC-MS data is represented as a matrix, then the adjacent scan spectra in the matrix are subtracted, and the absolute values of the positive and negative values obtained are respectively stored in separate data sets. Subtraction can remove some of the noise changes with small changes in scan time. After that, the two subtracted data sets are respectively shifted and added to form a matrix, and the chromatographic resolution of the recombined data is obviously improved [2-4]. Finally, the newly synthesized matrix is subjected to a series of matrix operations to obtain a matrix of mass spectral data representing the pure components [5-7].