近红外光谱与组合的间隔偏最小二乘法测定清开灵四混液中总氮和栀子苷的含量

Analysis of Geniposide and Total Nitrogen Content in Qingkailing Injection Intermediate by Near Infrared Spectroscopy and Synergy Interval Partial Least Squares

应用近红外光谱分析技术结合化学计量学方法,建立了中药清开灵注射液中间体总氮和栀子苷含量测定的新方法.首先采用Kernard-Stone法对训练集样本和预测集样品进行分类,然后应用组合的间隔偏最小二乘法(Synergy interval partial least squares,siPLS)对所得近红外透射光谱进行有效谱段范围的选择以及二者定量校正模型的建立,并对光谱预处理方法进行了详细的讨论.所建立的总氮和栀子苷校正模型的预测相关系数(R)分别为0.999和0.708;交叉验证误差均方根(RMSECV)均为0.023;预测误差均方根(RMSEP)分别为0.074和0.159;预测结果表明,本实验所建方法快速、无损且可靠,可推广并应用于中药注射液中间体的在线质量控制.

Near infrared spectrometry combined with chemometric methods was used for establishing a new method to determine the content of total nitrogen and geniposide in Qingkailing injections. The training and testing sets are partitioned by Kernard-Stone algorithm. Synergy interval partial least squares （siPLS） is used for selecting effective spectral regions and building the quantitative calibration models of the total nitrogen and geniposide. Pre-treatments of spectra are discussed in detail. Correlation coefficient obtained is 0. 999, RMSECV is 0. 023, RMSEP is 0. 074 for the total nitrogen, and correlation coefficient is 0. 708, RMSECV is 0. 023, RMSEP is 0. 159 for geniposide, respectively. The predictive results show that the proposed method is rapid, non-destructive and credible, which can be applied to control the quality of Chinese medicine injection online in industry scenes extensively.