文献类型：期刊文献

中文题名：基于拉曼光谱法所建的多元校正模型预测烟草中绿原酸和芸香苷的含量

英文题名：Prediction of Chlorogenic Acid and Rutin in Tobacco by Multivariate Calibration Model Based on Raman Spectroscopy

作者：黄天雄[1,2];于洁[2];贾楠[1];张若秋[1];沈晓洁[2];沙云菲[2];杜一平[1];李龙[3]

机构：[1]华东理工大学化学与分子工程学院上海功能性材料化学重点实验室,上海200237;[2]上海烟草集团有限责任公司烟草行业卷烟烟气重点实验室,上海201315;[3]河南省科学院化学研究所有限公司,郑州450002

年份：2022

卷号：58

期号：2

起止页码：210

中文期刊名：理化检验（化学分册）

外文期刊名：Physical Testing and Chemical Analysis(Part B:Chemical Analysis)

收录：CSTPCD;;北大核心:【北大核心2020】；CSCD:【CSCD_E2021_2022】；

基金：上海烟草开放课题CNTC(K2018-1-056P)。

语种：中文

中文关键词：拉曼光谱法;偏最小二乘法;绿原酸;芸香苷;烟草

外文关键词：Raman spectroscopy;partial least square;chlorogenic acid;rutin;tobacco

摘要：为了满足现场批量检测的需求,基于拉曼光谱建立了多元校正模型,实现了烟草中绿原酸和芸香苷含量的预测。120个烟草样品(包含90个校正集样品和30个验证集样品)用50%(体积分数)甲醇溶液萃取后注入拉曼光谱液体池中,在325 nm激发波长下采集800~2000 cm^(-1)内的拉曼光谱,采用Savitzky-Golay卷积平滑法预处理所得原始拉曼光谱,用Monte-Carlo交互检验法选择隐变量数目,并在1555.8~1652.9 cm^(-1)波段内建立偏最小二乘法(PLS)多元校正模型,以避免绿原酸和芸香苷拉曼光谱在1600 cm^(-1)附近的光谱重叠干扰。结果显示,所建绿原酸和芸香苷模型的预测均方根误差(RMSEP)分别为0.88和0.67,预测集决定系数(R_(p)^(2))分别为0.948和0.970,说明基于拉曼光谱和PLS所建模型,可以对烟草中多酚类化合物绿原酸和芸香苷含量实现准确可靠的预测。
In order to meet the needs of on-site batch detection,multivariate calibration models based on Raman spectroscopy were established,and the contents of chlorogenic acid and rutin in tobacco were predicted.Samples of 120 tobaccos(including 90 calibration samples and 30 validation samples)were extracted with 50%(volume fraction)methanol solution,and sample solution obtained was introduced into the Raman spectral liquid pool,and Raman spectra in the range of 800-2000 cm^(-1) were collected at 325 nm excitation wavelength.The original Raman spectra were preprocessed using Savitzky-Golay convolutional smoothing method,and the number of hidden variables was selected by Monte-Carlo interactive testing.Partial least square(PLS)multivariate calibration models were established at the same wavelength interval 1555.8-1652.9 cm^(-1) to avoid spectral overlap of the chlorogenic acid and rutin spectra around 1600 cm^(-1).As found by results,the predicted mean square root errors(RMSEP)of the chlorogenic acid and rutin models were 0.88 and 0.67,the determination coefficients(R_(p)^(2))were 0.948 and 0.970,which was turned that the contents of chlorogenic acid and rutin in tobacco could be accurately and reliably predicted via models built by Raman spectra and PLS.