紫外-可见-短波近红外漫反射光谱技术测定白芷中二氧化硫残留量的研究
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摘要
建立紫外-可见-短波近红外漫反射光谱结合化学计量学测定白芷中二氧化硫残留量的方法。利用紫外-可见-短波近红外漫反射光谱技术并结合化学计量学建模预测二氧化硫残留量。偏最小二乘回归法(PLSR)建模优于支持向量回归法(SVR); Random Frog波段选择结合Auto-scaling预处理后PLS建模后预测效果最佳,校正集R~2为0. 99,交叉验证集R~2为0. 94,预测集R~2为0. 96。紫外-可见-短波近红外漫反射光谱结合化学计量学可以实现二氧化硫残留量的快速检测,为中药饮片的质量评价及监管提供一种技术手段。
The application of ultraviolet-visible-shortwave near infrared diffuse reflectance spectroscopy( UV-Vis-SWIR DRS) coupled with chemometrics on determination of sulfur dioxide residues of Radix Angelica Dahuricae pieces was investigated.The principal component analysis( PCA) was utilyzed to classify the UV-Vis-SWNIR diffuse reflectance spectra of Radix Angelica Dahuricae samples with different sulfur content from three habitats.The effects of various pretreatment methods( including band selection-spectral pretreatment combination) on the prediction of sulfur dioxide residues by partial least squares regression( PLSR) modeling and support vector regression( SVR) modeling were investigated.It was found that Random Frog band combined with Auto-scaling preprocessing for PLS modeling resulted in the best prediction with R~2 of 0. 99,0. 94 and 0. 96 for the calibration set.The research results are expected to provide a new recommendable method for production,research,safe-usage and supervision of traditional Chinese medicines.
The application of ultraviolet-visible-shortwave near infrared diffuse reflectance spectroscopy( UV-Vis-SWIR DRS) coupled with chemometrics on determination of sulfur dioxide residues of Radix Angelica Dahuricae pieces was investigated.The principal component analysis( PCA) was utilyzed to classify the UV-Vis-SWNIR diffuse reflectance spectra of Radix Angelica Dahuricae samples with different sulfur content from three habitats.The effects of various pretreatment methods( including band selection-spectral pretreatment combination) on the prediction of sulfur dioxide residues by partial least squares regression( PLSR) modeling and support vector regression( SVR) modeling were investigated.It was found that Random Frog band combined with Auto-scaling preprocessing for PLS modeling resulted in the best prediction with R~2 of 0. 99,0. 94 and 0. 96 for the calibration set.The research results are expected to provide a new recommendable method for production,research,safe-usage and supervision of traditional Chinese medicines.
引文
[1]毛春芹,季琳,陆兔林,等.中药材硫磺熏蒸后有害物质及其危害研究进展[J].中国中药杂志,2014,39:2801-2806.
[2]蒋俊,李平,周洪斌,等.中药硫磺熏蒸的研究现状及其质量控制研究思路[J].中华中医药杂志(原中国医药学报),2014,29(6):1764-1767.
[3]Wang X H,Xie P S,Lam Chris W K,et al.Study of the destructive effect to inherent quality of Angelicae dahur icae radix(Bai Zhi)by sulfur fumigated process using chromatographic finger printing analysis[J]. J Pharm Biomed Anal,2009,49:1221-1225.
[4]纪琳,李东翔,彭缨,等.中药材及饮片中二氧化硫残留的研究进展[J].中国现代中药,2015,17:185-190.
[5]Li S L,Song J Z,Franky F K,et al.Chemical profiling of Radix Paeoniae evaluated by ultra performance liquid chromatography/photo diode array/quadrupole time of flight mass spectrometry[J].J Pharm Biomed Anal,2009,49:253-266.
[6]邢志霞,崔燕兵,刘伟.HPLC法测定不同产地硫熏和烘干金银花中绿原酸含量[J].中国医药导报,2013,6:98-99.
[7]彭月,李雪莲,银玲,等.中药材硫熏法加工的研究现状及其二氧化硫残留检测方法[J].中药与临床,2012,3(5):5-8.
[8]马晓莉,郝丽静,陈玮娜.硫磺熏蒸对菊花中有效成分含量影响研究赵清[J].时珍国医国药,2010,21(6):1418-1419.
[9]Xiao L,Jiang T,Nie J,et al.Impact of sulfur fumigation on quality of Scutellariae Radix[J].China J Chin Mater Med,2016,41,2216-2220.
[10]段煜,秦昆明,邹娜姝,等.中药材的硫磺熏蒸养护方法—摒弃还是传承[J].中国中药杂志,2013,38(19):3395-3399.
[11]刘晓,马晓青,蔡皓,等.ICP-AES法检测硫磺熏蒸前后金银花中金属元素及微量元素[J].中成药,2012,34:293-296.
[12]国家药典委员会.中华人民共和国药典一部[S].北京:中国医药科技出版社,2015:105-106.
[13]Lou Y J,Cai H,Liu X,et al.Quick identification of sundried and sulfur-fumigated Angelicae Sinensis Radix by Fourier transform infrared spectroscopy[J].China J Chin Mater Med,2012,37:1127-1132.
[14]Pei K,Cai H,Liu X,et al.Identification of sun-dried and sulfur-fumigated Chuanxiong Rhizoma by FTIR[J]. J Chin Med Mater,2015,38:1393-1399.
[15]Feng Y Y,Li X L,Xu K L,et al.Qualitative and simultaneous quantitative analysis of cimetidine polymorphs by ultraviolet-visible and shortwave near-infrared diffuse reflectance spectroscopy and multivariate calibration models[J].J Pharm Biomed Anal,2015,104:112-121.
[16]Tang J,Li X L,Feng Y Y,et al.Simultaneous determination of amiloride and hydrochlorothiazide in a compound tablet by diffuse reflectance spectroscopy and chemometrics[J].J Appl Spectrosc,2016,83:669-675.
[17]Li X L,Xu K L,Li H,et al.Qualitative analysis of chiral alanine by UV-visible shortwave near infrared diffuse reflectance spectroscopy combined with chemometrics[J].RSC Advances,2016,6:8395-8405.
[18]Liang B,Li X L,Jing X L,et al.Qualitative and quantitative analysis of chiral alanine by UV-visible-shortwave near infrared diffuse reflectance spectroscopy combined with chemometrics[J].J Sichuan University(Engineering Science Edition),2016,3:190-195.
[19]Li T,Tu R F,Zhu J,et al.Rapid and simultaneous determination of soil properties by UV-Vis-SWIR diffuse reflectance spectroscopy[J]. Chem Res&App,2016,28:987-993.
[20]Jing X L,Tang J,Liu Y,et al.A study on the identification of habitats and determination of sulfur dioxide residue of Radix Astragali by UV-vis-SWNIR diffuse reflectance spectroscopy[J]. RSC Advances,2017,7:17236-17243.
[21]Saeys W,Mouazen A M,Ramon H. Potential for onsite and online analysis of pig manure using visible and near infrared reflectance spectroscopy[J]. Biosyst Eng,2005,91:393-402.
[22]Vohland M,Ludwig M,Thiele-Bruhn S,et al.Determination of soil properties with visible to near-and mid-infrared spectroscopy:Effects of spectral variable selection[J].Geoderma,2014,223-225:88-96.
[2]蒋俊,李平,周洪斌,等.中药硫磺熏蒸的研究现状及其质量控制研究思路[J].中华中医药杂志(原中国医药学报),2014,29(6):1764-1767.
[3]Wang X H,Xie P S,Lam Chris W K,et al.Study of the destructive effect to inherent quality of Angelicae dahur icae radix(Bai Zhi)by sulfur fumigated process using chromatographic finger printing analysis[J]. J Pharm Biomed Anal,2009,49:1221-1225.
[4]纪琳,李东翔,彭缨,等.中药材及饮片中二氧化硫残留的研究进展[J].中国现代中药,2015,17:185-190.
[5]Li S L,Song J Z,Franky F K,et al.Chemical profiling of Radix Paeoniae evaluated by ultra performance liquid chromatography/photo diode array/quadrupole time of flight mass spectrometry[J].J Pharm Biomed Anal,2009,49:253-266.
[6]邢志霞,崔燕兵,刘伟.HPLC法测定不同产地硫熏和烘干金银花中绿原酸含量[J].中国医药导报,2013,6:98-99.
[7]彭月,李雪莲,银玲,等.中药材硫熏法加工的研究现状及其二氧化硫残留检测方法[J].中药与临床,2012,3(5):5-8.
[8]马晓莉,郝丽静,陈玮娜.硫磺熏蒸对菊花中有效成分含量影响研究赵清[J].时珍国医国药,2010,21(6):1418-1419.
[9]Xiao L,Jiang T,Nie J,et al.Impact of sulfur fumigation on quality of Scutellariae Radix[J].China J Chin Mater Med,2016,41,2216-2220.
[10]段煜,秦昆明,邹娜姝,等.中药材的硫磺熏蒸养护方法—摒弃还是传承[J].中国中药杂志,2013,38(19):3395-3399.
[11]刘晓,马晓青,蔡皓,等.ICP-AES法检测硫磺熏蒸前后金银花中金属元素及微量元素[J].中成药,2012,34:293-296.
[12]国家药典委员会.中华人民共和国药典一部[S].北京:中国医药科技出版社,2015:105-106.
[13]Lou Y J,Cai H,Liu X,et al.Quick identification of sundried and sulfur-fumigated Angelicae Sinensis Radix by Fourier transform infrared spectroscopy[J].China J Chin Mater Med,2012,37:1127-1132.
[14]Pei K,Cai H,Liu X,et al.Identification of sun-dried and sulfur-fumigated Chuanxiong Rhizoma by FTIR[J]. J Chin Med Mater,2015,38:1393-1399.
[15]Feng Y Y,Li X L,Xu K L,et al.Qualitative and simultaneous quantitative analysis of cimetidine polymorphs by ultraviolet-visible and shortwave near-infrared diffuse reflectance spectroscopy and multivariate calibration models[J].J Pharm Biomed Anal,2015,104:112-121.
[16]Tang J,Li X L,Feng Y Y,et al.Simultaneous determination of amiloride and hydrochlorothiazide in a compound tablet by diffuse reflectance spectroscopy and chemometrics[J].J Appl Spectrosc,2016,83:669-675.
[17]Li X L,Xu K L,Li H,et al.Qualitative analysis of chiral alanine by UV-visible shortwave near infrared diffuse reflectance spectroscopy combined with chemometrics[J].RSC Advances,2016,6:8395-8405.
[18]Liang B,Li X L,Jing X L,et al.Qualitative and quantitative analysis of chiral alanine by UV-visible-shortwave near infrared diffuse reflectance spectroscopy combined with chemometrics[J].J Sichuan University(Engineering Science Edition),2016,3:190-195.
[19]Li T,Tu R F,Zhu J,et al.Rapid and simultaneous determination of soil properties by UV-Vis-SWIR diffuse reflectance spectroscopy[J]. Chem Res&App,2016,28:987-993.
[20]Jing X L,Tang J,Liu Y,et al.A study on the identification of habitats and determination of sulfur dioxide residue of Radix Astragali by UV-vis-SWNIR diffuse reflectance spectroscopy[J]. RSC Advances,2017,7:17236-17243.
[21]Saeys W,Mouazen A M,Ramon H. Potential for onsite and online analysis of pig manure using visible and near infrared reflectance spectroscopy[J]. Biosyst Eng,2005,91:393-402.
[22]Vohland M,Ludwig M,Thiele-Bruhn S,et al.Determination of soil properties with visible to near-and mid-infrared spectroscopy:Effects of spectral variable selection[J].Geoderma,2014,223-225:88-96.