气相色谱-质谱联用中用于化合物鉴定的质荷比匹配新方法。

A Novel Approach of Matching Mass-to-Charge Ratio for Compound Identification in Gas Chromatography-Mass Spectrometry.

作者信息

Xie Chengyi, Yu Jiancheng, Huang Song, Gao Wenqing, Tang Keqi

机构信息

Ningbo University, Faculty of Electrical Engineering and Computer Science, 818 Fenghua Rd, Ningbo 315211, China.

出版信息

J AOAC Int. 2019 Mar 1;102(2):638-645. doi: 10.5740/jaoacint.18-0261. Epub 2018 Nov 16.

Abstract

Gas chromatography-mass spectrometry (GC-MS) is one of the most widely used analytical techniques for analyzing chemical or biological samples in many fields. One of the most important approaches for the identification of compound in GC-MS is to compare an experimental mass spectrum with a compound recorded in a reference spectral library through a spectrum-matching algorithm. To develop a novel method to speed up compound identification. In this study, a method based on matching is proposed. We selected the highest values and values corresponding to the largest peak intensities of a mass spectrum and stepwise modified the matching threshold (MTh) based on the principle of local optimum in the pre-search process. The performance of the approach is evaluated using the mass spectral library maintained by the National Institute of Standards and Technology as a reference library and repetitive mass spectra as query spectra. Compared with two-step spectral library pre-search and "ten peaks," the method based on matching has higher accuracy, smaller number of remaining (missing) spectra, and shorter computational time. Therefore, the method can effectively speed up compound identification. A method based on matching is proposed. The accuracy is higher, the number of remaining spectra is less, and the computational time is shorter.

摘要

气相色谱-质谱联用(GC-MS)是众多领域中分析化学或生物样品时应用最为广泛的分析技术之一。在GC-MS中,鉴定化合物的最重要方法之一是通过光谱匹配算法,将实验质谱与参考光谱库中记录的化合物进行比较。为开发一种加速化合物鉴定的新方法。在本研究中,提出了一种基于匹配的方法。我们选择与质谱最大峰强度相对应的最高值和值,并在预搜索过程中基于局部最优原则逐步修改匹配阈值(MTh)。使用美国国家标准与技术研究院维护的质谱库作为参考库,以重复质谱作为查询光谱来评估该方法的性能。与两步光谱库预搜索和“十峰法”相比,基于匹配的方法具有更高的准确性、更少的剩余(缺失)光谱数量以及更短的计算时间。因此,该方法可以有效地加速化合物鉴定。提出了一种基于匹配的方法。准确性更高,剩余光谱数量更少,计算时间更短。

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