·122
2017 Vol.36 No.11 Serial No.309
China Brewing
Innovation and Knowledge Transfer
结构指数预测古井贡酒风味成分的色谱保留指数
堵锡华周俊李靖陈艳冯惠田
林
（徐州工程学院化学化工学院江苏徐州221018）
摘要为建立古并贡酒风味成分保留指数的定量结构-保留相关性(QSRR)模型，计算了古并贡酒风味成分的分子连接性指数、分子形状指数、电性拓扑状态指数和电性距离失量优化筛选了分子连接性指数的"X、X、X和"X分子形状指数的KI、K,和K，电性拓扑状态指数的E和电性距离失量的m，将这9种指数与古并贡酒风味成分的色谱保留指数进行回归分析以这9种分子结构指数作为反向传播(BP)神经网络的输入参数，保留指数作为输出参数，采用9:13:1的网络结构构建了BP神经网络预测模型总的相关系数r 为0.9966，计算的预测值与文献值较为哟合平均相对误差为1.88%。结果表明模型具有良好的预测保留指数的能力从构建的模型
关键词色谱保留指数分子结构指数古并贡酒风味成分定量结构-保留相关性BP神经网络
中图分类号TS262
文章编号0254-5071(2017)11-0122-08
doi:10.11882/j.issn.02545071.2017.11.027
Prediction of chromatographic retention indexes of flavor components in Gujinggong Baijiu by
structure indexes
DU Xihua, ZHOU Jun, LI Jing, CHEN Yan, FENG Hui, TIAN Lin
(Schoo/ of Chemistry and Chemical Engineering, Xuzhou University of Technology, Xuzhou 221018, China)
Abstract in order to establish quantitative structure-retention relationship (QSRR) model of chromatographic retention indexes of flavor components in Gujinggong Bajiu (Chinese liquor), the molecular connectivity indexes, molecular shape indexes, electrotopological state indexes and the elec tronegativity distance vectors of flavor components in Gujinggong Bajiu were calculated. The molecular connectivity indexes (°X, 'X, "X and X.) molecular shape indexes (Ki, K; and K), electrotopological state index (E.) and electronegativity distance vector (m.) were optimized and selected Using the nine molecular structure indexes as input parameters of back propagation (BP) neural network, retention index as output parameters, the 9:13:1 network structure was adopted and the prediction model of BP neural network was established. The total correlation coefficient r; was 0.996 6, the predicted values was consistent with the literature values, and the average relative error was 1.88%. The results showed that the model had good predictive ability to predict the chromatographic retention indexes of flavor components. According to the established model, the number and connec-tion location of substituent group (methyl etc.) were the main factors affecting the chromatographic retention indexes of flavor components in Gujing-gong Bajiu
Key words zhromatographic retention index; molecular structure index; Gujinggong Baijiu; flavor components; quantitative structure-retention rela-tionship; BP neural network
白酒是中国特有的酒种它以独特的工艺和风味特色
在世界七大蒸增酒中独树一帜。由于不同产地自酒的风味成分各有不同目前白酒已形成了十二大香型"。国家统计局统计数据显示2016年全国白酒规模企业完成酿酒总产量高达1358.36万干升同比增长了3.23%我国已成为名副其实的自酒生产和消费大国。正是由于自酒中含有的呈香呈味物质决定了自酒的风味故为了能研制出香气与口味协调平衡的新品白酒对白酒中风味成分的研究逐渐受到科研工作者越来越多的重视(24)在这些研究中现大多集中于香气香味成分的分析检测等方面58对风味成分的性质研究较为少见。
收稿日期2017-09-16
古井贡酒是浓香型白酒的典型代表近年来其香味的研究受到关注12)。定量结构-保留相关性(quantitative structure-retentionrelationshipQSRR)研究在化合物性质、生物活性(毒性)预测方面受到越来越多国内外科研人员的重视该法主要是通过建立化合物分子结构与其保留性质之间的模型来对各种未知保留性质进行预测所得预测结果也得到了相关权威机构的认可因此具有简便高效的优点特别是利用该法结合在环境科学[]、食品科学[14] 药学(5]、农业科学等领域得到广泛应用的人工神经网络(artificialneuralnetworksANN)方法进行研究使预测结果更为准确由于利用神经网络法对古井贡酒风味成分的
9 作者简介堵锡华（1963-）教授本科，研究方向为化合物构效学
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