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首页> 外文期刊>Chemometrics and Intelligent Laboratory Systems >Determination of total organic carbon and soluble solids contents in Tanreqing injection intermediates with NIR spectroscopy and chemometrics
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Determination of total organic carbon and soluble solids contents in Tanreqing injection intermediates with NIR spectroscopy and chemometrics

机译：近红外光谱和化学计量学测定坦热清注射中间体的总有机碳和可溶性固形物含量

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摘要

Near infrared spectroscopy combined with chemometrics was investigated for the fast determination of total organic carbon (TOC) and soluble solids contents (SSC) of Tanreqing injection intermediates. The NIR spectra were collected in transflective mode, and the TOC and SSC reference values were determined with Multi N/C UV HS analyzer and loss on drying method. The samples were divided into calibration sets and validation sets using the Kennard Stone (KS) algorithm. The Dixon test, leverage and studentized residual test were studied for the sample outlier analysis. The selection of wavebands, spectra pretreated method and the number of latent variables were optimized to obtain better results. The quantitative calibration models were established with 3 different PLS regression algorithms, named linear PIS, non-linear PLS and concentration weighted PLS, and the net result was defined as the average of the predicted values of the different calibration models. The overall results indicated that the presented method is more powerful than single multivariable regression method, characterized by higher mean recovery rate (MRR) of the validation set, and can be used for the rapid determination of TOC and SSC values of Tanreqing injection intermediates, which are two important quality indicators for the process monitoring. (C) 2015 Elsevier B.V. All rights reserved.
机译：研究了近红外光谱与化学计量学相结合的方法，用于快速测定谭热清注射液中间体的总有机碳（TOC）和可溶性固形物含量（SSC）。通过透反射模式收集NIR光谱，并使用Multi N / C UV HS分析仪和干燥失重法确定TOC和SSC参考值。使用Kennard Stone（KS）算法将样本分为校准集和验证集。对Dixon检验，杠杆作用和学生化残差检验进行了样本离群值分析。优化了波段的选择，光谱预处理方法和潜在变量的数量，以获得更好的结果。使用3种不同的PLS回归算法（分别为线性PIS，非线性PLS和浓度加权PLS）建立定量校准模型，并将净结果定义为不同校准模型的预测值的平均值。总体结果表明，所提出的方法比单一的多变量回归方法更强大，其特征在于验证集的平均回收率更高，可用于快速测定坦热清注射液中间体的TOC和SSC值。是过程监控的两个重要质量指标。 （C）2015 Elsevier B.V.保留所有权利。

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