基于主成分聚类和PLS回归分析的穿心莲质量等级评价研究
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摘要
目的结合性状指标和内在质量指标对穿心莲进行质量等级评价,建立等级评价模型,为穿心莲及其他中药材等级标准的制定提供参考。方法采收不同批次的穿心莲药材样品,测量和描述穿心莲药材的性状,采用数量分类学的方法对其评价指标进行编码,以HPLC法测定药材的4个二萜内酯类成分的含量,将编码后的性状指标和4个内酯的总量及醇溶性浸出物含量做相关性分析,初步筛选出13个评价指标,应用主成分聚类分析法对这13个指标进行分析,划分等级;并以偏最小二乘-判别分析(PLS-DA)对所划分的等级进行判别分析;最后,通过偏最小二乘回归分析(PLS)建立穿心莲药材等级的预测模型。结果根据主成分聚类分析法可以将穿心莲药材划分为3个等级,PLS-DA分析表明该等级划分合理;PLS回归分析所建立的穿心莲质量等级的预测模型为药材等级(Y)=3.761-0.020×叶含量-0.388×穿心莲内酯含量-1.117×新穿心莲内酯含量-0.274×去氧穿心莲内酯含量-0.287×脱水穿心莲内酯含量-0.302×4个内酯总量-0.104×醇溶性浸出物含量-0.015×茎颜色-0.0084×叶颜色-0.003×茎基部直径+0.020×分枝数+0.137×茎上部直径+0.011×株高,若Y在0.7～1.3,则预测穿心莲药材为一等品;若Y在1.7～2.3,则为二等品;若Y在2.7～3.3则为合格品。结论主成分聚类分析法结合PLS回归建立的穿心莲等级快速评价模型评价效果较为理想,可作为穿心莲药材质量等级的快速评价模型,为穿心莲及其他中药材质量等级评价及其等级标准的制定提供新思路。
Objective To combine macroscopical characteristic indices and chemical indices of Andrographis Herba to evaluate its quality grade. Methods Both macroscopical characteristic indices and chemical indices(the content of four active diterpenoids and the content of ethanol-soluble extractives) of different batches of Andrographis Herba were determined. The macroscopical characteristic indices were encoded using the method of numerical taxonomy, and the content of four active diterpenoids were determined by HPLC. To screen out the appropriate indices for classification, the correlational analyses were conducted between encoded macroscopical characteristic indices and chemical indices. The quality grade was made by principal component clustering analysis according these evaluation indices, and then was analyzed through partial least squares discriminant analysis(PLS-DA).Furthermore, a partial least squares(PLS) regression was constructed for the quality grade prediction of Andrographis Herba. Results It showed that the samples could be divided into three grades according to the principal component clustering analysis, and was reasonable evaluating by PLS-DA. The PLS regression model for quality grade of Andrographis Herba was constructed as follows:grade Y=3.761-0.020×the leaf content-0.388×the content of andrographolide-1.117×the content of neoandrographolide-0.274×the content of deoxyandrographolide-0.287×the content of 14-deoxy-11,12-didehydro-andrographolide-0.302×the content of four active diterpenoids-0.104×the content of ethanol-soluble extractives-0.015×the color of stem-0.008 4×the color of leaf-0.003×the diameter of base part of stem+0.020×the number of branch+0.137×the diameter of the upper stem+0.011×plant height,if Y=0.7—1.3, the predicted quality was grade A, if Y=1.7—2.3, then B grade, and if Y=2.7—3.3, C grade or qualified product.Conclusion The model of grade evaluation we constructed using principal component clustering analysis combing with PLS regression analysis performed well, which was applicable in evaluating the quality grade of Andrographis Herba and other traditional Chinese medicines. It also provided a new strategy for study on grade standards of traditional Chinese medicines.
Objective To combine macroscopical characteristic indices and chemical indices of Andrographis Herba to evaluate its quality grade. Methods Both macroscopical characteristic indices and chemical indices(the content of four active diterpenoids and the content of ethanol-soluble extractives) of different batches of Andrographis Herba were determined. The macroscopical characteristic indices were encoded using the method of numerical taxonomy, and the content of four active diterpenoids were determined by HPLC. To screen out the appropriate indices for classification, the correlational analyses were conducted between encoded macroscopical characteristic indices and chemical indices. The quality grade was made by principal component clustering analysis according these evaluation indices, and then was analyzed through partial least squares discriminant analysis(PLS-DA).Furthermore, a partial least squares(PLS) regression was constructed for the quality grade prediction of Andrographis Herba. Results It showed that the samples could be divided into three grades according to the principal component clustering analysis, and was reasonable evaluating by PLS-DA. The PLS regression model for quality grade of Andrographis Herba was constructed as follows:grade Y=3.761-0.020×the leaf content-0.388×the content of andrographolide-1.117×the content of neoandrographolide-0.274×the content of deoxyandrographolide-0.287×the content of 14-deoxy-11,12-didehydro-andrographolide-0.302×the content of four active diterpenoids-0.104×the content of ethanol-soluble extractives-0.015×the color of stem-0.008 4×the color of leaf-0.003×the diameter of base part of stem+0.020×the number of branch+0.137×the diameter of the upper stem+0.011×plant height,if Y=0.7—1.3, the predicted quality was grade A, if Y=1.7—2.3, then B grade, and if Y=2.7—3.3, C grade or qualified product.Conclusion The model of grade evaluation we constructed using principal component clustering analysis combing with PLS regression analysis performed well, which was applicable in evaluating the quality grade of Andrographis Herba and other traditional Chinese medicines. It also provided a new strategy for study on grade standards of traditional Chinese medicines.
引文
[1]中国药典[S].一部.2015.
[2]Hossain M,Urbi Z,Sule A,et al.Andrographis paniculata(Burm.f.)Wall.ex Nees:A review of ethnobotany,phytochemistry,and pharmacology[J].Sci World J,2014,doi:10.1155/2014/274905.
[3]Shailaja A,Bindu B B V,Srinath M,et al.In silico structural and functional analysis of copalyl diphosphate synthase enzyme in Andrographis paniculata(Burm.f.)Wall.ex Nees:A plant of immense pharmaceutical value[J].Ann Phytomed,2018,7(1):69-77.
[4]Qing L I,Jian Z,Liu J H,et al.Morphological and chemical studies of artificial Andrographis paniculata polyploids[J].Chin J Nat Med,2018,16(2):81-89.
[5]Pholphana N,Rangkadilok N,Saehun J,et al.Changes in the contents of four active diterpenoids at different growth stages in Andrographis paniculata(Burm.f.)Nees(Chuanxinlian)[J].Chin Med,2013,8(1):2-8.
[6]Lata M P,Vijaya K.Variation in morphological parameters and andrographolide content in Andrographis paniculata(Burm.f.)Nees collected from different provenances of chhattisgarh[J].Res J Biotechnol,2012,7(4):168-174.
[7]Devi H,Dhuri H,Tirkey A,et al.Genetic variability and heritability studies in Andrographis paniculata(Burm.f.)Wall.ex Nees[J].Int J Cur Microbiol Appl Sci,2017,6(11):1847-1855.
[8]林青,匡艳辉,黄琳,等.一测多评法测定穿心莲及其制剂中内酯类成分[J].中草药,2012,43(12):2406-2411.
[9]Kumar A,Semwal D P,Bhatt K C,et al.Characterization of indigenous germplasm of Andrographis paniculata(Burm.f.)Wall.ex Nees for variability analysis[J].Med Plants-Int JPhytomed Related Ind,2014,6(4):277-281.
[10]徐静静,赵冰,申惠翡,等.15个杜鹃花品种叶片解剖和表型数量分类研究[J].西北林学院学报,2017,32(1):142-149.
[11]中国药典[S].四部.2015.
[12]Jolliffe I T,Cadima J.Principal component analysis:Areview and recent developments[J].Philosoph Transact Royal Soc,2016,doi:10.1098/rsta.2015.0202.
[13]梁逸曾,吴海龙,俞汝勤.分析化学手册:化学计量学[M].北京:化学工业出版社,2016.
[14]阿基业,何骏,孙润彬.代谢组学数据处理-主成分分析十个要点问题[J].药学学报,2018,53(6):929-937.
[15]Hirri A,Bassbasi M,Platikanov S,et al.FTIR spectroscopy and PLS-DA classification and prediction of four commercial grade virgin olive oils from Morocco[J].Food Analyt Meth,2016,9(4):974-981.
[2]Hossain M,Urbi Z,Sule A,et al.Andrographis paniculata(Burm.f.)Wall.ex Nees:A review of ethnobotany,phytochemistry,and pharmacology[J].Sci World J,2014,doi:10.1155/2014/274905.
[3]Shailaja A,Bindu B B V,Srinath M,et al.In silico structural and functional analysis of copalyl diphosphate synthase enzyme in Andrographis paniculata(Burm.f.)Wall.ex Nees:A plant of immense pharmaceutical value[J].Ann Phytomed,2018,7(1):69-77.
[4]Qing L I,Jian Z,Liu J H,et al.Morphological and chemical studies of artificial Andrographis paniculata polyploids[J].Chin J Nat Med,2018,16(2):81-89.
[5]Pholphana N,Rangkadilok N,Saehun J,et al.Changes in the contents of four active diterpenoids at different growth stages in Andrographis paniculata(Burm.f.)Nees(Chuanxinlian)[J].Chin Med,2013,8(1):2-8.
[6]Lata M P,Vijaya K.Variation in morphological parameters and andrographolide content in Andrographis paniculata(Burm.f.)Nees collected from different provenances of chhattisgarh[J].Res J Biotechnol,2012,7(4):168-174.
[7]Devi H,Dhuri H,Tirkey A,et al.Genetic variability and heritability studies in Andrographis paniculata(Burm.f.)Wall.ex Nees[J].Int J Cur Microbiol Appl Sci,2017,6(11):1847-1855.
[8]林青,匡艳辉,黄琳,等.一测多评法测定穿心莲及其制剂中内酯类成分[J].中草药,2012,43(12):2406-2411.
[9]Kumar A,Semwal D P,Bhatt K C,et al.Characterization of indigenous germplasm of Andrographis paniculata(Burm.f.)Wall.ex Nees for variability analysis[J].Med Plants-Int JPhytomed Related Ind,2014,6(4):277-281.
[10]徐静静,赵冰,申惠翡,等.15个杜鹃花品种叶片解剖和表型数量分类研究[J].西北林学院学报,2017,32(1):142-149.
[11]中国药典[S].四部.2015.
[12]Jolliffe I T,Cadima J.Principal component analysis:Areview and recent developments[J].Philosoph Transact Royal Soc,2016,doi:10.1098/rsta.2015.0202.
[13]梁逸曾,吴海龙,俞汝勤.分析化学手册:化学计量学[M].北京:化学工业出版社,2016.
[14]阿基业,何骏,孙润彬.代谢组学数据处理-主成分分析十个要点问题[J].药学学报,2018,53(6):929-937.
[15]Hirri A,Bassbasi M,Platikanov S,et al.FTIR spectroscopy and PLS-DA classification and prediction of four commercial grade virgin olive oils from Morocco[J].Food Analyt Meth,2016,9(4):974-981.