Accurate prediction of the content of active components in Halitum based on X-ray diffraction digital spectrum
10.19778/j.chp.2025.03.010
- VernacularTitle:基于X-衍射数字化图谱的大青盐药效成分含量准确预测
- Author:
Xiaoying REN
1
;
Jiawei LI
;
Yuning DONG
;
Mengjiao SANG
;
Mengting QIN
;
Lin LIN
;
Yongqiang LIN
Author Information
1. 天津中医药大学,天津 301617;山东省食品药品检验研究院,山东省中药标准创新与质量评价工程实验室,产业技术基础公共服务平台,济南 250101
- Publication Type:Journal Article
- Keywords:
X-ray diffraction;
Halitum;
content of active ingredients;
machine learning;
rapid determination
- From:
Drug Standards of China
2025;26(3):304-311
- CountryChina
- Language:Chinese
-
Abstract:
Objective:To establish a rapid quantitative model of sodium chloride content in Halitum of traditional Chinese medicine by using X-ray diffraction technology and machine learning algorithm.Methods:The data of X-ray diffraction patterns of 90 batches of Halitum samples were collected,and the rapid prediction models of X-ray diffraction were constructed by using partial least squares(PLS),support vector regression(SVR)long short-term memory(LSTM)according to the reference values determined by the content determination method of Halitum in the Chinese Pharmacopoeia 2020 edition.Results:The data preprocessed by multivariate scatter correction(MSC)and selected by competitive adaptive reweighted sampling(CARS)were better in PLS model and LSTM model.The data pretreated by standard normal transformation(SNV)and selected by CARS feature variable perform well in SVR.Conclusion:The three models show good prediction potential,which shows that the combination of X-ray diffraction technology and machine learning algorithm is feasible for accurate prediction of the content of Halitum in traditional Chinese medicine.
