Development of chemometric models based on near infrared spectroscopy for on-line quality control of a Chinese herbal liquid tonic

作者：Li, Jingjing; Zhou, Zhaolu; Huang, Shengquan; Lu, Liang; Huang, Yansheng; Tian, Shuhua; Falola, Akinola A; Li, Xuan; Li, Jie; Shu, Yidan; Wang, Xuezhong^*

来源：Huagong Jinzhan/Chemical Industry and Engineering Progress, 2018, 37(5): 1923-1932.

DOI：10.16085/j.issn.1000-6613.2017-1413

• Chemometric modeling
• Chinese herbal medicines
• Commercial applications
• First order derivatives
• On-line quality control
• Partial least square (PLS)
• Spectra preprocessing
• Variable selection

Chemometric model development methods were investigated for the application of the near infrared spectroscopy(NIR)to on-line real-time monitoring of the content of polysaccharides, the content of soluble solids as well as pH of a liquid tonic. A system engineering approach was employed in building chemometric models via integration of spectra preprocessing, feature wave number selection, grouping and data selection for training and validation, as well as examination of the raw NIR measurements and laboratory analytical reference values. The final selected methods for data pre-processing, feature wave number selection and model building were the first order derivative, genetic algorithm, and PLS. The model performance was evaluated by RMSEC, RMSEV, and RMSEP through cross validation and assessed using test data as well as real data from the industrial process. It was shown that the relative error between the predicted value and the reference value could be controlled within 10% for the content of polysaccharide. The relative errors for predicting soluble solid and pH were controlled within 5% and 4%, respectively. The models were successfully used in commercial applications for timely estimation of the product quality related properties.

• 出版日期2018-5-5
• 单位华南理工大学