质谱法结合数据分析筛选蒸馏酒特征物质的研究

Screening of Characteristic Substances of Distilled Spirits by Mass Spectrometry Combined with Data Analysis

采用电喷雾质谱仪(ESI-MS)对蒸馏酒中的威士忌和白酒进行全扫描测试得到质谱结果,识别主要特征物质成分13种。通过主成分分析(PCA)对威士忌和白酒进行分类,结合载荷图筛选强相关性物质成分6种。利用范式图(Van Krevelen Graph)分析强相关性物质可能结构。结果表明,质谱法结合数据分析可以用来直接筛选不同种类蒸馏酒之间的差异性物质,不受物质是否已经被识别的限制,该方法适用于含有复杂自然物质成分的酒类的差异性筛选。

Electrospray ionization mass spectrometer(ESI-MS)was used to detect whiskey and Baijiu,and 13 characteristic substances were identified.The whiskey and Baijiu products were classified by principal component analysis(PCA),and 6 strongly correlated substances were screened out based on scatter plot.The van Krevelen graph was used to analyze the possible structures of the strongly correlated substances.The results show that mass spectrometry combined with data analysis can be used to screen out the characteristic substances of distilled spirits without identifying the substances.The method is suitable for the identification of alcoholic drinks containing complex substances.