基于差分拉曼光谱对黄芪药材的快速检验分析

Rapid Inspection and Analysis of Drug Packaging Cartons Based on Differential Raman Spectroscopy

  • 摘要: 为建立一种快速准确的黄芪药材的分类方法,利用差分拉曼光谱仪,在光源使用双频输出(δλ ≤ 1nm), 单频激光输出功率为 250 mw,波长为 785 nm,光谱范围为 180 ~ 2800 cm-1,积分时间为 3 秒的条件下,对 88 批次 黄芪药材进行检验。根据拉曼谱峰的不同,比较样品的差分拉曼光谱发现样品可以分为四种;通过标准差标准化方 法(Z-Score)对原始光谱进行预处理;利用判别分析模型进行训练,预测集和交叉验证下的准确率分别为 95.5%、 81.8%;建立的卷积神经网络模型中测试集的准确率达到了 100%;为了更进一步确定特征波长对预测的重要性,使 用相同的训练集和测试集建立随机森林算法模型,准确率分别为 90.8%、85.0%。结果显示差分拉曼光谱能够对不同 种类的黄芪药材进行检测,建立的通用预测模型方便快捷,对黄芪药材的快速检验分析奠定了基础

     

    Abstract: To establish a rapid and accurate classification method for Astragalus herbs. Using a differential Raman spectrometer,88 batches of Astragalus herbs were examined under the conditions that the light source used a dualfrequency output (δλ ≤ 1 nm),a single-frequency laser with an output power of 250 mw,a linewidth of ≤ 0.06 nm,a wavelength of 785 nm,a spectral range of 180-2800 cm-1,and a scanning time of 3 seconds. According to the difference of Raman peaks,comparing the differential Raman spectra of the samples found that the samples could be classified into four kinds; the raw spectra were preprocessed by standard deviation standardisation method (Z-Score); the discriminant analysis model was used for training,and the accuracy rates under prediction set and cross-validation were 95.5% and 81.8%,respectively; the accuracy rate of the test set in the established convolutional neural network model reached 100%; to further determine the importance of feature wavelengths for prediction,a random forest algorithm model was built using the same training and test sets,with accuracies of 90.8% and 85.0%,respectively. Differential Raman spectroscopy is able to detect different kinds of Astragalus herbs,and the general prediction model established is convenient and fast,which lays a foundation for the rapid examination and analysis of Astragalus herbs.

     

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