基于近红外漫反射光谱法的西红花总灰分快速无损检测

    Rapid and Non-Destructive Determination of Total Ash in Croci Stigma Based on Near Infrared Diffuse Reflection Spectrometry

    • 摘要:
      目的 采用近红外漫反射光谱法建立西红花中总灰分的定量校正模型,为其总灰分的快速、无损检测提供技术基础。
      方法 以220批西红花样品为研究对象,测定其总灰分含量,并采集近红外光谱数据。采用多种光谱预处理方法,包括标准正态变量变换(standard normal variate,SNV)、多元散射校正(multiplicative scatter correction,MSC)、去趋势校正(detrending,DT)、Savitzky-Golay平滑与Savitzky-Golay导数及均值中心化,对原始光谱进行处理,结合偏最小二乘回归(partial least squares,PLS)建立总灰分的定量校正模型。通过比较不同预处理方法组合模型的性能,筛选最优预处理,并利用测试集验证模型的预测准确性。
      结果 SNV+DT+Savitzky-Golay平滑+Savitzky-Golay导数+均值中心化与MSC+Savitzky-Golay平滑+Savitzky-Golay导数+均值中心化均为最佳光谱预处理方法,在此基础上构建的西红花总灰分近红外定量校正模型表现出良好的预测能力。
      结论 所建立的近红外定量校正模型可实现西红花总灰分的快速、无损与准确测定,适用于该药材质量的实时监控与分析。

       

      Abstract:
      OBJECTIVE To establish a quantitative calibration model for total ash content in Croci Stigma by using near infrared diffuse reflection spectrometry(NIRS), and to provide a technical foundation for its rapid and non-destructive detection.
      METHODS A total of 220 batches of Croci Stigma samples were used to determine total ash content and acquire NIR spectra. Multiple spectral preprocessing methods, including standard normal variate(SNV), multiplicative scatter correction(MSC), detrending(DT), Savitzky-Golay smoothing, Savitzky-Golay derivatives, and mean centering, were applied to the raw spectra. A quantitative calibration model for total ash was developed using partial least squares(PLS) regression. The performance of models under different preprocessing combinations was compared to identify the optimal strategy. The predictive accuracy of the model was further validated using the test set.
      RESULTS Both the combination of SNV+DT+Savitzky-Golay smoothing+Savitzky-Golay derivatives+mean centering and the combination of MSC+Savitzky-Golay smoothing+Savitzky-Golay derivatives+mean centering were the optimal spectral preprocessing methods. Based on these approaches, the near infrared calibration models developed for total ash in Croci Stigma demonstrated good predictive performance.
      CONCLUSION The developed near infrared calibration models allow for rapid, non-destructive, and accurate determination of total ash in Croci Stigma, making it suitable for real-time quality control and analysis of Croci Stigma.

       

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