基于GC/MS结合多元统计学筛选爆珠香精中香味标志物

Identification of characteristic flavor markers in breakable capsules for flavoring by GC/MS combined with multivariate statistical analysis

目的:筛选出爆珠香精质量控制用的特征香味组分标志物。方法:采用气相色谱—质谱法(GC/MS)对爆珠香精中挥发性及半挥发性化合物进行检测,建立目标样品色谱指纹图谱,并对组分数据进行主成分分析(PCA)和正交偏最小二乘法—判别分析(OPLS-DA)。结果:GC/MS共鉴定出27种挥发性、半挥发性物质,包含柠檬烯、丁香酚、茴香脑、薄荷醇等香味化合物以及辛癸酸甘油混合酯壁材物质;优选条件下的仪器精密度、日内精密度和日间精密度分别为0.56%~9.94%,3.07%~9.81%,2.81%~11.95%,结合ChemPattern软件近邻算法对图谱数据进行对齐,建立了爆珠香精样品的GC/MS指纹图谱;PCA分析对正常与模拟状态下爆珠香精样品区分不明显,但基于OPLS-DA分析发现共有4种化合物被鉴定为特征标志物(变量重要性投影值>1,P<0.05),分别为柠檬烯、辛酸甲酯、癸酸甲酯和丁香酚,该系列特征物质可反映爆珠香精果香香韵的特点。结论:使用GC/MS采集样品指纹图谱,结合OPLS-DA分析手段,能够有效筛选出爆珠香精特征香味的标志物,为客观评价爆珠香精质量提供参考。

Objective:Identify the characteristic markers for the quality control of breakable capsule flavor.Methods:Volatile and semi-volatile compounds were detected by GC/MS,and the fingerprinting of the target samples was established.The obtained data were analyzed by multivariate statistical analysis.Results:27 kinds of volatile and semi-volatile substances were identified,including 20 dominant aroma compounds and 7 shell materials,which were limonene,eugenol,anethole,menthol and so on,and caprylic/capric triglyceride respectively.Under the optimized conditions,the instrument precision,intra-day precision and inter-day precision were between 0.56%~9.94%,3.07%~9.81%and 2.81%~11.95%respectively.Combined with the nearest neighbor algorithm of ChemPattern software,GC/MS fingerprinting of the sample was established.PCA showed there were no significant difference between the normal and simulated breakable capsule flavor samples.However,based on the results of OPLS-DA,four compounds were identified as characteristic markers(variable importance projection value>1,P<0.05),which were limonene,methyl octanoate,methyl decanoate and eugenol,respectively.In general,these characteristic substances can reflect the fragrant type of breakable capsule flavor.Conclusion:This study can provide a reference for the quality control of breakable capsule flavor.