Prediction of Water-Soluble Sugars in Tobacco Casings with Models Based on Near Infrared Spectrometry
摘 要
基于近红外光谱法建立了快速预测烟用料液中水溶性总糖和还原糖含量的模型,用以评价烟用料液配制质量的稳定性。以连续流动法为参比,测定5个不同品牌120个料液样品中总糖和还原糖的含量;以近红外光谱仪分析样品,采用二阶导数和Norris滤波平滑对原始近红外光谱进行预处理,在5 400~7 600 cm-1和4 000~4 600 cm-1波段内用偏最小二乘法建立总糖和还原糖的定量分析模型。结果显示:当主因子数为6时,总糖定量分析模型的校正相关系数(Rc)为0.998 5、预测相关系数(Rp)为0.998 1、交互验证相关系数(Rcv)为0.998 8、校正均方根误差(RMSEC)为0.257、预测均方根误差(RMSEP)为0.261、交互验证均方根误差(RMSECV)为0.284;还原糖定量分析模型的Rc为0.999 0、Rp为0.998 7、Rcv为0.999 2、RMSEC为0.235、RMSEP为0.250、RMSECV为0.266。经配对T检验统计学分析,本法与连续流动法对料液样品中水溶性糖含量的测定不存在显著性差异。利用建立的模型对112个待检烟用料液样品中水溶性糖含量进行预测,运用统计过程控制技术中的3σ过程控制原理判断待检烟用料液配制质量的稳定性,并根据样品的理化指标来验证结果的准确度。结果表明,A品牌5,14,28号样品和C品牌21号样品均不属于正常样品,B、D和E品牌样品中水溶性糖含量均在质量控制范围内,说明样品配制质量的稳定性较好。
Abstract
In order to evaluate the stability of the preparation quality of tobacco casings, models for the rapid prediction of water-soluble total sugar and reducing sugar in tobacco casings were established based on near infrared spectrometry. Continuous flow method was used as reference, the total sugar and reducing sugar in 120 tobacco casing samples from 5 different brands were determined. The samples were analyzed with near infrared spectrometer, and the original spectra were preprocessed with second derivative and Norris filtering smoothing. The quantitative analysis models for total sugar and reducing sugar were established by using partial least square method in the spectral ranges of 5 400-7 600 cm-1 and 4 000-4 600 cm-1. It was shown that when the number of principal factor was 6, the correlation coefficients of calibration (Rc), prediction (Rp) and cross validation (Rcv) for total sugar in the quantitative analysis model were 0.998 5, 0.998 1 and 0.998 8, respectively, and the root mean square errors of calibration (RMSEC), prediction (RMSEP) and cross validation (RMSECV) were 0.257, 0.261, and 0.284, repectively; Rc was 0.999 0, with Rp of 0.998 7, Rcv of 0.999 2, RMSEC of 0.235, RMSEP of 0.250, RMSECV of 0.266 for reducing sugar in the quantitative analysis model. Though paired T-test statistical analysis, there was no significant difference between continuous flow method and this method in the determination of water-soluble sugars in tobacco casings. The contents of water-soluble sugars in 112 test tobacco casing samples were predicted with the established models. The stability of the preparation quality of test tobacco casings were estimated by the 3σ process control principle of statistical process control technology, and the accuracy of results was verified according to the physical and chemical indexes of the samples. The results showed that No. 5, 14, 28 samples from brand A and No. 21 sample from brand C were unnormal, and the contents of water-soluble sugars in brand B, D and E were all within the quality control ranges, indicating that the quality of sample preparation was stable.
中图分类号 O657.33 DOI 10.11973/lhjy-hx202204002
所属栏目 试验与研究
基金项目 中国烟草总公司重大专项[110201901023(SJ-02)];贵州中烟烟用表香调配关键技术研究(GZZY KJ/JZ2020 GSW0010)
收稿日期 2021/8/5
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联系人作者彭黔荣(3435391@qq.com)
备注陈毅,硕士研究生,研究方向为近红外光谱分析方法
引用该论文: CHEN Yi,HU Yun,HE Jun,XIE Youchao,PENG Qianrong,YANG Min. Prediction of Water-Soluble Sugars in Tobacco Casings with Models Based on Near Infrared Spectrometry[J]. Physical Testing and Chemical Analysis part B:Chemical Analysis, 2022, 58(4): 381~386
陈毅,胡芸,何军,谢有超,彭黔荣,杨敏. 基于近红外光谱法建立的模型预测烟用料液中水溶性糖的含量[J]. 理化检验-化学分册, 2022, 58(4): 381~386
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参考文献
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【4】彭丽娟,王春琼,王惠平,等.连续流动法测定烟草中水溶性总糖和还原糖的不确定度评定[J].计量与测试技术, 2019,46(1):105-110.
【5】SHIFFLETT J R, JONES L A, LIMOWSKI E R, et al. Comparison of segmented flow analysis and ion chromatography for the quantitative characterization of carbohydrates in tobacco products[J]. Journal of Agricultural and Food Chemistry, 2012,60(47):11714-11722.
【6】张富强,柳秋林,董全江,等.气相色谱仪-质谱指纹图谱应用与烟用香精香料品质控制[J].广东化工, 2018,45(12):119-120.
【7】FEIL R, LUNN J E. Quantification of soluble sugars and sugar alcohols by LC-MS/MS[J]. Methods in Molecular Biology (Clifton,N.J.), 2018,1778:87-100.
【8】王岚,李忠,蒋次清,等.HPLC法同时测定烟草和料液中的糖和保润剂[J].烟草科技, 2006,39(8):25-28.
【9】ZHANG Y, CONG Q, XIE Y F, et al. Quantitative analysis of routine chemical constituents in tobacco by near-infrared spectroscopy and support vector machine[J]. Spectrochimica Acta Part A:Molecular and Biomolecular Spectroscopy, 2008,71(4):1408-1413.
【10】王毅,马翔,温亚东,等.应用近红外光谱分析云南主要烟叶生产基地之间的烟叶特性[J].光谱学与光谱分析, 2013,33(1):78-80.
【11】MOREIRA E D T, PONTES M J C, GALV?O R K H, et al. Near infrared reflectance spectrometry classification of cigarettes using the successive projections algorithm for variable selection[J]. Talanta, 2009,79(5):1260-1264.
【12】刘艺琳,张海燕,彭海根,等.应用近红外光谱判别烟叶等级模型的可靠性及化学成分特征分析[J].光谱学与光谱分析, 2020,40(10):3260-3264.
【13】黎玉茗,罗福明,郭文,等.近红外光谱技术在卷烟复配香精快速识别中的应用[J].香料香精化妆品, 2016(4):4-8.
【14】刘珊,胡军,车燕丽,等.FT-NIR快速同时测定香精香料理化指标[J].红外与毫米波学报, 2010,29(3):220-224.
【15】张峰,刘江生,刘泽春,等.近红外透射光谱技术用于烟用香精的品质控制[J].中国烟草学报, 2009,15(3):12-16.
【16】张凤侠,师金鸽,杨芳,等.一种快速测定烟用香料中总糖和还原糖的方法[J].安徽农业科学, 2019,47(20):210-212.
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