香水百合头香成分的定量结构-色谱保留关系研究  

Study on Quantitative Structure-Retention Relationships for Volatile Fragrance Compounds in Fresh Flowers of Lilium.spp

作　　者：曹慧[1] 李祖光[1] 杨美丹[1] 沈德隆[1] 

机构地区：[1]浙江工业大学化学工程与材料学院,浙江杭州310014

出　　处：《分析测试学报》2008年第11期1198-1202,共5页Journal of Instrumental Analysis

基　　金：国家自然科学基金资助项目(30500339);浙江省自然科学基金资助项目(Y407308)

摘　　要：采用固相微萃取(SPME)/气相色谱-质谱(GC-MS)联用技术分析香水百合的头香成分,通过保留指数与质谱解析相结合的方法,共鉴定出(E)-罗勒烯、芳樟醇、苯甲酸甲酯、(E)-2-甲氧基-4-(1-丙烯基)-苯酚、4-甲基-2-甲氧基苯酚、月桂烯和(Z)-罗勒烯等35种化合物。采用多元线性回归(MLR)方法建立定量结构-色谱保留关系(QSRR)预测模型,并对训练集及测试集中化合物的保留指数进行预测,结果表明,计算值与预测值接近,QSRR方程预测性能较好。The volatile fragrance compounds released from fresh flowers of Lilium. spp were investigated by means of solid-phase microextraction （SPME）/gas chromatography - mass spectrometry （ GC MS）. 35 volatile fragrance compounds, in which （E）-ocimene, linalool, benzoic acid, methyl ester, （E） -2-methoxy-4- （ 1 -propenyl ）, 2-methoxy-4-methyl-, myrecene, （Z） -ocimene were the most abundant volatiles released from fresh flowers of Lilium. spp, were identified by the combination of retention index and MS analysis. The quantitative structure and retention relationship （QSRR） models of volatile fragrance compounds were established by multiple linear regression method and the retention indexes of 35 compounds were predicted. The results demonstrated that the predicted Kovats retention index values were very near the calculated values, and the QSRR models had perfect predictive ability.

关 键 词：香水百合 头香成分 崮相微萃取 定量结构-色谱保留关系 多元线性回归 

分 类 号：O657.63[理学—分析化学] Q949.718.23[理学—化学]