傅里叶变换红外光谱结合化学计量学快速预测熊胆粉中牛磺熊去氧胆酸与牛磺鹅去氧胆酸含量

Rapid determination of tauroursodeoxycholic acid and taurochenodeoxycholic acid in bear bile powder by fourier transform infrared spectroscopy combined with chemometrics

目的:建立用于熊胆粉中牛磺熊去氧胆酸(TUDCA)及牛磺鹅去氧胆酸(TCDCA)含量预测的傅里叶变换红外光谱预测模型,对熊胆粉进行快速质量评价。方法:以高效液相色谱法测定的98批熊胆粉中TUDCA及TCDCA含量为化学参考值;采集样品的红外光谱,筛选最佳光谱预处理方法、光谱波段及主因子个数,建立TUDCA和TCDCA含量预测的偏最小二乘回归模型。结果:熊胆粉中TUDCA和TCDCA红外定量分析模型的校正集相关系数(R2)分别为0.9446和0.9382,校正集均方根误差(RMSEC)依次为0.9551%和1.2854%,验证集R2分别为0.9121和0.8410,验证集均方根误差(RMSEP)依次为1.3058%和1.8748%。配对t检验结果表明预测值与实测值之间无显著性差异。结论:所建立的2个PLSR模型稳定,预测结果准确,可用于熊胆粉中TUDCA及TCDCA的快速定量分析。

Objective:To establish the infrared spectroscopy quantitative analysis models for the content of tauroursodeoxycholic acid(TUDCA)and taurochenodeoxycholic acid(TCDCA)in bear bile powder,so as to rapidly evaluate the quality of bear bile powder.Method:The TUDCA and TCDCA contents in 98 batches of bear bile powder were determined by HPLC as chemical reference values.The infrared spectra of the samples were collected to screen the optimal spectral pretreatment method,spectral band and the number of principal factors.Partial least squares regression models of TUDCA and TCDCA content prediction were established.Result:The parameters of quantitative model for TUDCA and TCDCA were as follows:For calibration set,the correlation coefficients(R2)were 0.9446 and 0.9382,the root mean square error of calibration(RMSEC)were 0.9551%and1.2854%.For validation set,the R2 were 0.9121 and 0.8410,the root mean square of prediction(RMSEP)were 1.3058%and 1.8748%,respectively.The results of paired t test showed that there was no significant difference between the predicted values and the measured values.Conclusion:The two PLSR models established are stable and accurate which can be used for rapid quantitative analysis of TUDCA and TCDCA in bear bile powder.