Predicition of Vitamin B6 with Models Based on Near Infrared Spectrometry
摘 要
采用近红外光谱法结合偏最小二乘法(PLS),分别建立了药物复合维生素B片和保健品B族维生素片中维生素B6的定量分析模型。取药物复合维生素B片或保健品B族维生素片6~12片,研磨,以转速4 000 r·min-1振荡1 min,将样品粉末分别装入3个样品杯中,采用积分球漫反射分析模块采集其近红外谱图,每个样品采集5次,得到15张近红外光谱图。以高效液相色谱法为参比方法,以不同类型维生素B片为建模的训练集样品,每个样品中,任取12张光谱图作为训练集样本,余下3张光谱图作为内部验证集样本,采用TQ Analyst 9.0软件中的PLS,用一阶导数光谱数据形式,选择3个波段(药物复合维生素B片4 700.46~5 125.86 cm-1,5 444.60~5 708.26 cm-1,5 754.69~6 159.52 cm-1;保健品B族维生素B片4 133.67~5 512.28 cm-1,5 944.17~6 495.08 cm-1,8 105.85~9 005.94 cm-1)同时进行建模,使用诺里斯导数滤噪,节段长度为5,段间间隙为5(药物复合维生素B片)或6(保健品B族维生素B片)。结果显示:药物复合维生素B片定量分析模型(模型2)的校正均值方差(RMSEC)为0.003 0,校正相关系数(Rc)为0.994 7,预测均值方差(RMSEP)为0.002 9,预测相关系数(Rp)为0.995 4,交叉验证均值方差(RMSECV)为0.005 2,交叉验证相关系数(Rcv)为0.994 1,性能指数为92.8;保健品B族维生素B片定量分析模型(模型3)的RMSEC为0.031 4,Rc为0.998 7,RMSEP为0.035 8,Rp为0.998 7,RMSECV为0.038 8,Rcv为0.998 1,性能指数为93.5。利用模型2预测药物复合维生素B片中维生素B6的含量,预测值的绝对误差为-0.004 4%~0.008 0%,相对误差为-1.7%~3.3%;利用模型3预测保健品B族维生素片中维生素B6的含量,预测值的绝对误差为-0.007 1%~0.049 7%,相对误差为-1.9%~5.0%。
Abstract
The models for quantitative analysis of vitamin B6 in compound vitamin B tablets for drug and vitamin B complex tablets for health products was established respectively by near infrared spectrometry combined with partial least square (PLS) method. 6-12 tablets of compound vitamin B tablets or vitamin B complex tablets were ground and oscillated at 4 000 r·min-1 for 1 min, and the sample powder was respectively put into 3 sample cups. The near infrared spectra were collected by integrating sphere diffuse reflection analysis module. Each sample was collected 5 times, and 15 near infrared spectra were obtained. High performance liquid chromatography was used as the reference method, and different types of vitamin B tablets were used as modeling samples of the training set. In each sample, 12 spectra were used as the training set samples, and the remaining 3 spectra were used as the internal verification set samples. PLS method in TQ Analyst 9.0 was adopted, and the spectral data of the first derivative was used. 3 band ranges were selected for modeling (ranges of compound vitamin B tablets of 4 700.46-5 125.86 cm-1, 5 444.60-5 708.26 cm-1, 5 754.69-6 159.52 cm-1; ranges of vitamin B complex tablets of 4 133.67-5 512.28 cm-1, 5 944.17-6 495.08 cm-1, 8 105.85-9 005.94 cm-1). Norris derivative noise filter was used. The length of the segment was 5, and the interval between segments was 5 (compound vitamin B tablets) or 6 (vitamin B complex tablets). As shown by the results, quantitative analysis model of compound vitamin B tablets (model 2) of the corrected mean variance (RMSEC) was 0.003 0, with the corrected correlation coefficient (Rc) of 0.994 7, the predicted mean variance (RMSEP) of 0.002 9, the predicted correlation coefficient (Rp) of 0.995 4, the cross validation mean variance (RMSECV) of 0.005 2, the cross validation correlation coefficient (Rcv) of 0.994 1 and the performance index of 92.8. Quantitative analysis model of vitamin B complex tablets (model 3) of RMSEC was 0.031 4, with Rc of 0.998 7, RMSEP of 0.035 8, Rp of 0.998 7, RMSECV of 0.038 8, Rcv of 0.998 1, and the performance index of 93.5. Model 2 was used to predict the content of vitamin B6 in compound vitamin B samples, and the absolute error and the relative error of prediction values were in the ranges of -0.004 4%-0.008 0% and -1.7%-3.3%, respectively. Model 3 was used to predict the content of vitamin B6 in the vitamin B complex samples, and the absolute error and the relative error of prediction values were in the ranges of -0.007 1%-0.049 7% and -1.9%-5.0%, respectively.
中图分类号 O657.33 DOI 10.11973/lhjy-hx202201003
所属栏目 试验与研究
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收稿日期 2020/6/12
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备注陈梓云,教授,硕士,主要从事应用化学教学及研究工作
引用该论文: CHEN Ziyun,PENG Mengxia. Predicition of Vitamin B6 with Models Based on Near Infrared Spectrometry[J]. Physical Testing and Chemical Analysis part B:Chemical Analysis, 2022, 58(1): 13~18
陈梓云,彭梦侠. 基于近红外光谱法建立的模型预测维生素B6的含量[J]. 理化检验-化学分册, 2022, 58(1): 13~18
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参考文献
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【4】江志华,黄奇建,康丽红.HPLC法测定林可霉素维B6乳膏中维生素B6的含量[J].今日药学, 2014,24(3):175-177.
【5】徐硕,徐文峰,金鹏飞,等.HPLC法同时测定复合维生素B片中5种维生素的含量[J].中国药师, 2018,21(1):177-180.
【6】胡益水,苏文周.同步荧光法同时测定维生素B1和B6[J].广州食品工业科技, 1994,10(2):57-60.
【7】刘成骥.银量法测定维生素B6含量[J].中国药学杂志, 1960(4):211-212.
【8】孙贤山.高速离子交换色谱法分析水溶性维生素[J].医药工业, 1976,7(3):36-40.
【9】姜心如,徐永明,孙亦平.薄层扫描测定维他锌片中维素生B6的含量[J].南京药学院学报, 1984,15(3):32-36.
【10】弓晓峰,黄坚锋,倪永年.偏最小二乘法用于同步荧光法同时测定维生素B1,维生素B2和维生素B6[J].分析化学, 1994,22(9):935-938.
【11】邱清莲,黄成安,梁嘉敏,等.紫外串联荧光检测法测定奶昔中维生素B6和烟酰胺[J].食品安全质量检测学报, 2019,10(9):2795-2800.
【12】朱静毅,应忠良,闻硎毓.近红外光谱分析技术在药品质量控制中的应用[J].中国药房, 2009,20(7):550-551.
【13】魏鹿鹿.近红外光谱分析在药品检测中的应用[J].化工设计通讯, 2018,44(10):195-195.
【14】彭梦侠,陈梓云.减肥类保健品中呋塞米、酚酞的快速筛查[J].食品工业, 2019,40(9):217-220.
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