Zhang Wei, Song Hang, Lu Jing, Liu Wen, Nie Lirong, Yao Shun
School of Chemical Engineering, Sichuan University, Chengdu 610065, China.
Int J Anal Chem. 2015;2015:145315. doi: 10.1155/2015/145315. Epub 2015 Aug 20.
Online near-infrared spectroscopy was used as a process analysis technique in the synthesis of 2-chloropropionate for the first time. Then, the partial least squares regression (PLSR) quantitative model of the product solution concentration was established and optimized. Correlation coefficient (R (2)) of partial least squares regression (PLSR) calibration model was 0.9944, and the root mean square error of correction (RMSEC) was 0.018105 mol/L. These values of PLSR and RMSEC could prove that the quantitative calibration model had good performance. Moreover, the root mean square error of prediction (RMSEP) of validation set was 0.036429 mol/L. The results were very similar to those of offline gas chromatographic analysis, which could prove the method was valid.
在线近红外光谱首次被用作2-氯丙酸合成过程中的过程分析技术。然后，建立并优化了产品溶液浓度的偏最小二乘回归（PLSR）定量模型。偏最小二乘回归（PLSR）校准模型的相关系数（R(2)）为0.9944，校正均方根误差（RMSEC）为0.018105 mol/L。这些PLSR和RMSEC值可以证明定量校准模型具有良好的性能。此外，验证集的预测均方根误差（RMSEP）为0.036429 mol/L。结果与离线气相色谱分析结果非常相似，这可以证明该方法是有效的。
