地稔水提液中6种活性成分含量的近红外光谱快速预测方法研究

Study on Rapid Prediction Method of Six Active Components Content in Aqueous Extract Solutions of Melastoma Dodecandrum Lour.Based on Near Infrared Spectroscopy

目的研究基于近红外光谱的地稔水提液中6种活性成分含量的快速预测方法。方法采用HPLC测定地稔水提液中没食子酸、阿魏酸、芦丁、槲皮素、木犀草素、山奈酚的含量;采集4000~10000 cm^(-1)的近红外光谱;分别优化光谱预处理方法和波数范围,建立6种活性成分含量与近红外光谱的偏最小二乘回归模型。采用Visual Basic开发应用软件,将所建模型嵌套入软件,为后续待测溶液中6种活性成分含量的快速预测提供工具。结果基于所开发的应用软件,采集待测溶液的近红外光谱后点击软件中的“预测”按钮,可在20 s内自动计算得到6种活性成分含量的预测结果。验证集中6种活性成分近红外光谱预测含量和HPLC测定含量的相关系数分别为0.966,0.983,0.850,0.946,0.977和0.979,预测均方根误差分别为9.23,0.496,4.07,0.0596,0.0234,0.0399μg·mL^(−1)。结论近红外光谱结合偏最小二乘回归算法可用于准确、快速分析地稔水提液中没食子酸、阿魏酸、芦丁、槲皮素、木犀草素、山奈酚的含量,可为地稔的快速质量评价提供依据。

OBJECTIVE To study a rapid prediction method for the determination of six active components in aqueous extract solutions of Melastoma dodecandrum Lour.based on near infrared spectroscopy.METHODS The contents of gallic acid,ferulic acid,rutin,quercetin,luteolin and kaempferol in aqueous extract solutions of Melastoma dodecandrum Lour.were simultaneously detected by HPLC.The near infrared spectroscopy of 4000−10000 cm^(-1) was collected.The partial least squares regression models of six active components were established separately after optimizing the preprocessing method and wavenumber range.The software was devised to provide a convenient tool for the rapid determination of six active components in the follow-up samples by using Visual Basic as the integrated development environment.RESULTS On the basis of the developed software,the contents of six active components could be calculated automatically within 20 s after collecting the near infrared spectra and clicking“Predict”.The correlation coefficients of six active components between the predicted and the reference values for validation set were 0.966,0.983,0.850,0.946,0.977 and 0.979,and the root mean square errors of predictions were 9.23,0.496,4.07,0.0596,0.0234,0.0399μg·mL^(−1),respectively.CONCLUSION The contents of gallic acid,ferulic acid,rutin,quercetin,luteolin and kaempferol in aqueous extract solutions of Melastoma dodecandrum Lour.can be determined accurately and rapidly by the near infrared spectroscopy combined with partial least squares regression algorithm.This study provides a basis for rapid quality evaluation of Melastoma dodecandrum Lour..