【摘要】：本文創(chuàng)新性地將SPME-GC-MS檢測手段和代謝組學(xué)數(shù)據(jù)處理技術(shù)結(jié)合應(yīng)用于白酒特征化合物鑒定和真假區(qū)分中。17個白酒樣品經(jīng)頂空固相微萃取,富集酒中揮發(fā)性化合物。所得GC-MS數(shù)據(jù)集經(jīng)代謝組學(xué)技術(shù)降維處理,經(jīng)聚類分析真酒和假酒樣品得到了正確的區(qū)分,同時其他酒系列所得分類結(jié)果基本符合實際酒樣信息。在主成分分析中,提取了PC1和PC2兩個主成分,解釋了不同酒樣品特征變量58.7%的方差信息,其中PC1為44.7%,真假酒霍特林橢圓區(qū)域區(qū)分明顯,可視化效果直觀。其他系列酒樣也保持了對真實酒樣信息的吻合。利用偏最小二乘判別分析法建立酒類相關(guān)模型,去除基酒樣品以突出真假酒的物質(zhì)區(qū)別,得出變量重要性表并且查庫得出相關(guān)物質(zhì)十二種,差異最顯著的前三位特征化合物是乙酸丁酯、己酸異戊酯和己酸-1-甲乙酯。
[Abstract]:In this paper, SPME-GC-MS and metabolomics data processing techniques were innovatively applied to the identification and identification of liquor characteristic compounds. Seventeen liquor samples were extracted by headspace solid phase microextraction to enrich volatile compounds in liquor. The GC-MS data sets were treated by metabonomics technique, and the samples of real wine and fake wine were correctly distinguished by cluster analysis, and the classification results of other wine series were basically consistent with the actual wine sample information. In principal component analysis, two principal components, PC1 and PC2, were extracted, and the variance information of characteristic variables of different wine samples was explained by 58.7%, in which the PC1 was 44.7, the elliptical region of real and fake wine was distinguished obviously, and the visualization effect was intuitionistic. Other series of wine samples also maintain a true match for the sample information. Using partial least squares discriminant analysis to establish alcohol correlation model, removing base wine samples to highlight the material difference between genuine and fake wines, obtaining the important list of variables and checking the library to find twelve related substances. The top three characteristic compounds were butyl acetate, isoamyl caproate and 1-methyl ethyl caproate.
【作者單位】： 赤峰學(xué)院附屬醫(yī)院;上海海洋大學(xué)食品學(xué)院;上海水產(chǎn)品加工及貯藏工程技術(shù)研究中心;中國水產(chǎn)科學(xué)研究院東海水產(chǎn)研究所;
【基金】：國家自然科學(xué)基金資助項目(81341082) 上海市科委工程中心建設(shè)(11DZ2280300)
【分類號】：TS262.3;O657.63

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