| 基于太赫兹精密波谱的麻精药物艾司唑仑定性定量分析测定 |
| 投稿时间：2024-04-22 修订日期：2024-05-23 点此下载全文 |
| 引用本文：张佳敏,王俊涛,郝娅婷,王宁一,黄星皓,吴旭,曾令高,彭滟.基于太赫兹精密波谱的麻精药物艾司唑仑定性定量分析测定[J].红外,2024,45(10):45~56 |
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| 基金项目:国家自然科学基金项目(61988102; 62335012)；国家重点研发计划项目(2022YFA1404004) |
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| 中文摘要:开发了一种基于太赫兹波谱技术的艾司唑仑快速检测方法，以期解决高效液相色谱法(High Performance Liquid Chromatography, HPLC)在检测过程中的前处理繁琐、样品损耗、耗时长和成本高等问题。首先，采用密度泛函理论(Density Functional Theory, DFT)方法，预测了艾司唑仑在0.9~20.0 THz频段内的分子振动模式，建立了定性分析方法。其次，通过分析艾司唑仑含量与太赫兹特征峰的相关性，构建了高拟合度的定量分析模型。然后对22例不同厂家生产的艾司唑仑药品进行了太赫兹波谱解析，并结合支持向量回归(Support Vector Regression, SVR)算法，实现了与HPLC方法相比平均绝对误差(Mean Absolute Error, MAE)仅为1.12%的准确定量。该方法具有操作简便、分析速度快、成本低廉和无损检测等优点，为特殊药品的质量控制提供了一种新的分析策略，具有推广至其他麻精药物质量评价研究的潜力。 |
| 中文关键词:波谱学 药物定性定量分析 太赫兹波谱技术 定量工作曲线 支持向量回归 |
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| Qualitative and Quantitative Analytical Determination of Estazolam Based on Terahertz Precision Spectroscopy |
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| Abstract:In this paper, a rapid detection method for estazolam based on terahertz spectroscopy technology is developed to solve the problems of cumbersome pre-processing, sample loss, long time and high cost in the detection process by HPLC. Firstly, DFT is used to predict the molecular vibration mode of estazolam in 0.9－20.0 THz frequency band, and a qualitative analysis method is established. Secondly, by analyzing the correlation between the content of estazolam and the characteristic peak of terahertz, a quantitative analysis model with a high fitting degree is established. Then, the terahertz spectrum analysis of 22 estazolam products from different manufacturers is performed, and the SVR algorithm is combined to achieve an accurate quantification with MAE of 1.12% compared with the HPLC method. The method has the advantages of simple operation, fast analysis speed, low cost and non-destructive testing, which provides a new analytical strategy for the quality control of special drugs, and has the potential to be extended to the quality evaluation of other anesthetic drugs. |
| keywords:spectroscopy qualitative and quantitative analysis of medicine terahertz wave spectroscopy technique quantitative working curve support vector regression |
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