Rapid Prediction of Emodin in Danning Tablet Intermediate by Model Established by Near Infrared Spectroscopy with Partial Least Square Method
摘 要
为了提高检测效率,采用近红外光谱结合偏最小二乘法(PLS)建立了快速预测胆宁片中间体中大黄素含量的定量分析模型。使用近红外光谱仪采集136批训练集样品的原始近红外光谱图,以标准正态变量(SNV)+二阶导数(2nd)对原始近红外光谱数据进行预处理,在1 300~1 764 nm和1 932~2 200 nm两个波长范围内以PLS建立大黄素的定量分析模型。结果显示,模型的决定系数(R2)为0.770 8,交叉验证均方根误差(RMSECV)为0.086 2。用199批测试集样品进行验证,结果显示,模型分析得到的预测值与高效液相色谱法分析得到的参考值的相对平均偏差绝对值均不大于5.0%,表明该模型预测准确度较高。
Abstract
In order to improve the detection efficiency, a quantitative analysis model for rapid prediction of emodin in Danning tablet intermediate was established by near infrared spectroscopy with partial least square method (PLS). The original near infrared spectra of 136 batches of training set samples were collected by near infrared spectrometer, and the original near infrared spectra data were pretreated by standard normal variate (SNV) and second derivative (2nd), and the quantitative analysis model of emodin was established by PLS in the wavelength ranges of 1 300-1 764 nm and 1 932-2 200 nm. It was shown that the determination coefficient (R2) of the model was 0.770 8 and the root mean square error of cross validation (RMSECV) was 0.086 2. The 199 batches of testing set samples were used for verification. The results showed that the relative mean deviation absolute values of the predicted values obtained from the model analysis and the reference values obtained from the high performance liquid chromatography analysis were less than 5.0%, indicating that the prediction accuracy of the model was high.
中图分类号 O657.3 DOI 10.11973/lhjy-hx202307014
所属栏目 专题报道(化学计量学方法在食品药品分析中的应用)
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收稿日期 2022/9/4
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备注陶金,工程师,主要从事中药制剂及其质量控制工作
引用该论文: TAO Jin,LI Songming,ZHAN Changsen. Rapid Prediction of Emodin in Danning Tablet Intermediate by Model Established by Near Infrared Spectroscopy with Partial Least Square Method[J]. Physical Testing and Chemical Analysis part B:Chemical Analysis, 2023, 59(7): 833~836
陶金,李淞明,詹常森. 近红外光谱结合偏最小二乘法所建模型快速预测胆宁片中间体中大黄素的含量[J]. 理化检验-化学分册, 2023, 59(7): 833~836
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参考文献
【1】李文龙,瞿海斌.近红外光谱应用于中药质量控制及生产过程监控的研究进展[J].浙江大学学报(医学版), 2017,46(1):80-88.
【2】XIE Y, ZHOU R R, XIE H L, et al. Application of near infrared spectroscopy for rapid determination the geographical regions and polysaccharides contents of Lentinula edodes[J]. International Journal of Biological Macromolecules, 2019,122:1115-1119.
【3】麦毅,王钧,程杰,等.近红外分析技术在气滞胃痛颗粒提取过程中的快速质量检测应用[J].药物化学, 2022(1):46-52.
【4】宋侨,胡俊杰,白玉,等.马应龙麝香痔疮膏中间体中煅炉甘石与冰片近红外含量模型建立[J].药学研究, 2020,39(1):16-21.
【5】LI W L, QU H B. Determination of total organic carbon and soluble solids contents in Tanreqing injection intermediates with NIR spectroscopy and chemometrics[J]. Chemometrics and Intelligent Laboratory Systems, 2016,152:140-145.
【6】唐海姣,匡艳辉,张偲偲,等.复方丹参片丹酚酸B和冰片近红外光谱测定和相关性模型建立[J].中国中药杂志, 2018,43(14):2857-2862.
【7】麦毅,包彦宇,秋晖,等.近红外光谱结合化学计量学的感冒灵颗粒半成品中蒙花苷含量检测研究[J].药物化学, 2021(3):105-111.
【8】何月云,梁华伦,苏胄豪,等.近红外技术在小柴胡颗粒中黄芩苷快速检测的应用研究[J].今日药学, 2019,29(7):461-463.
【9】林苗苗,魏惠珍,吴柳瑾,等.基于近红外光谱法快速检测裸花紫珠颗粒中木犀草苷和毛蕊花糖苷的含量[J].中国现代应用药学, 2019,36(7):786-790.
【10】DE PAZ J M, VISCONTI F, CHIARAVALLE M, et al. Determination of persimmon leaf chloride contents using near-infrared spectroscopy (NIRS)[J]. Analytical and Bioanalytical Chemistry, 2016,408(13):3537-3545.
【11】李东辉,王临艳,吴红伟,等.大黄素药理作用研究新进展[J].中华中医药学刊, 2021,39(9):100-104.
【12】冯艳春,张琪,胡昌勤.药品近红外光谱通用性定量模型评价参数的选择[J].光谱学与光谱分析, 2016,36(8):2447-2454.
【2】XIE Y, ZHOU R R, XIE H L, et al. Application of near infrared spectroscopy for rapid determination the geographical regions and polysaccharides contents of Lentinula edodes[J]. International Journal of Biological Macromolecules, 2019,122:1115-1119.
【3】麦毅,王钧,程杰,等.近红外分析技术在气滞胃痛颗粒提取过程中的快速质量检测应用[J].药物化学, 2022(1):46-52.
【4】宋侨,胡俊杰,白玉,等.马应龙麝香痔疮膏中间体中煅炉甘石与冰片近红外含量模型建立[J].药学研究, 2020,39(1):16-21.
【5】LI W L, QU H B. Determination of total organic carbon and soluble solids contents in Tanreqing injection intermediates with NIR spectroscopy and chemometrics[J]. Chemometrics and Intelligent Laboratory Systems, 2016,152:140-145.
【6】唐海姣,匡艳辉,张偲偲,等.复方丹参片丹酚酸B和冰片近红外光谱测定和相关性模型建立[J].中国中药杂志, 2018,43(14):2857-2862.
【7】麦毅,包彦宇,秋晖,等.近红外光谱结合化学计量学的感冒灵颗粒半成品中蒙花苷含量检测研究[J].药物化学, 2021(3):105-111.
【8】何月云,梁华伦,苏胄豪,等.近红外技术在小柴胡颗粒中黄芩苷快速检测的应用研究[J].今日药学, 2019,29(7):461-463.
【9】林苗苗,魏惠珍,吴柳瑾,等.基于近红外光谱法快速检测裸花紫珠颗粒中木犀草苷和毛蕊花糖苷的含量[J].中国现代应用药学, 2019,36(7):786-790.
【10】DE PAZ J M, VISCONTI F, CHIARAVALLE M, et al. Determination of persimmon leaf chloride contents using near-infrared spectroscopy (NIRS)[J]. Analytical and Bioanalytical Chemistry, 2016,408(13):3537-3545.
【11】李东辉,王临艳,吴红伟,等.大黄素药理作用研究新进展[J].中华中医药学刊, 2021,39(9):100-104.
【12】冯艳春,张琪,胡昌勤.药品近红外光谱通用性定量模型评价参数的选择[J].光谱学与光谱分析, 2016,36(8):2447-2454.
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