人工智能与近红外光谱联用在当归配方颗粒连续逆流提取过程中的应用。
Application of artificial intelligence combined with near infrared spectroscopy in the continuous counter-current extraction process of Angelica dahurica formula granules.
机构信息
NMPA Key Laboratory for Technology Research and Evaluation of Drug Products, Institute of Biochemical and Biotechnological Drug. School of Pharmaceutical Sciences, Cheeloo College of Medicine, Shandong University, Jinan 250012, Shandong, China.
NMPA Key Laboratory for Technology Research and Evaluation of Drug Products, Institute of Biochemical and Biotechnological Drug. School of Pharmaceutical Sciences, Cheeloo College of Medicine, Shandong University, Jinan 250012, Shandong, China; Key Laboratory of Chemical Biology (Ministry of Education), Shandong University, Jinan 250012, Shandong. China.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2024 Dec 5;322:124748. doi: 10.1016/j.saa.2024.124748. Epub 2024 Jul 4.
The establishment of near infrared (NIR) spectroscopy model mostly relies on chemometrics, and spectral analysis combined with artificial intelligence (AI) provides a new way of thinking for pharmaceutical quality inspection, new algorithms such as back propagation artificial neural networks (BP-ANN) and swarm intelligence optimization algorithms such as sparrow search algorithm (SSA) provide core technical support. In order to explore the application of AI in the pharmaceutical field, in this study, Angelica dahurica formula granules with a relatively complex system were selected as the research object. Quantitative analysis models were established by using partial least squares regression (PLSR) with a micro-NIR spectrometer, and BP-ANN modeling results were compared. For the best PLSR models of six characteristic components in the continuous counter-current extract of Angelica dahurica, R of imperatorin was lower than 0.90, and the RPD values of imperatorin, phellopterin, and isoimperatorin were even lower than 1. When the prediction model established by SSA-BP-ANN was used for quantitative analysis, R of six components were all higher than 0.92, and the RPD values all higher than 1.5, which proved that the BP-ANN method was better than PLSR. This study confirmed that in the continuous counter-current extraction progress of Angelica dahurica formula granules, the use of micro-NIR spectrometer combined with AI could realize the rapid prediction of the contents of six characteristic components. The comparison results provided a scientific reference for the process analysis and on-line monitoring in the production process of traditional Chinese medicine by micro-NIR spectrometer combined with AI.
近红外(NIR)光谱模型的建立主要依赖于化学计量学,光谱分析与人工智能(AI)的结合为药物质量检验提供了一种新的思路,反向传播人工神经网络(BP-ANN)等新算法和麻雀搜索算法(SSA)等群体智能优化算法为其提供了核心技术支持。为了探索 AI 在制药领域的应用,本研究选择具有相对复杂体系的白芷配方颗粒作为研究对象。利用微近红外光谱仪和偏最小二乘回归(PLSR)建立定量分析模型,并比较 BP-ANN 建模结果。对于白芷连续逆流提取液中六个特征成分的最佳 PLSR 模型,欧前胡素的 R 值低于 0.90,而欧前胡素、花椒毒素和异欧前胡素的 RPD 值甚至低于 1。当使用 SSA-BP-ANN 建立的预测模型进行定量分析时,六个成分的 R 值均高于 0.92,RPD 值均高于 1.5,这证明了 BP-ANN 方法优于 PLSR。本研究证实,在白芷配方颗粒连续逆流提取过程中,利用微近红外光谱仪结合 AI 可以实现对六个特征成分含量的快速预测。比较结果为微近红外光谱仪结合 AI 对中药生产过程中的过程分析和在线监测提供了科学参考。