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Combining convolutional neural networks and in‐line near‐infrared spectroscopy for real‐time monitoring of the chromatographic elution process in commercial production of notoginseng total saponins
Author(s) -
Yan Xu,
Fu Hao,
Zhang Sheng,
Qu Haibin
Publication year - 2020
Publication title -
journal of separation science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.72
H-Index - 102
eISSN - 1615-9314
pISSN - 1615-9306
DOI - 10.1002/jssc.201900874
Subject(s) - elution , panax notoginseng , partial least squares regression , chromatography , convolutional neural network , calibration , chemistry , process analytical technology , process (computing) , spectroscopy , near infrared spectroscopy , biological system , artificial intelligence , computer science , mathematics , machine learning , work in process , engineering , statistics , physics , medicine , alternative medicine , pathology , quantum mechanics , biology , operating system , operations management
The chromatographic elution process is a key step in the production of notoginseng total saponins. Due to quality variability of loading samples and resin capacity decreasing over cycle time, saponins, especially the five main saponins of notoginseng total saponins, need to be monitored in real time during the elution process. In this study, convolutional neural networks, one of the most popular deep learning methods, were used to develop quantitative calibration models based on in‐line near‐infrared spectroscopy for notoginsenoside R 1 , ginsenosides Rg 1 , Re, Rb 1 and Rd, and their sum concentration, with root mean square error of prediction values of 0.87, 2.76, 0.60, 1.57, 0.28, and 4.99 mg/mL, respectively. Partial least squares calibration models were also developed for model performance comparison. Results show predicted concentration profiles outputted by both the convolutional neural network models and partial least squares models show agreements with the real trends defined by reference measurements, and can be used for elution process monitoring and endpoint determination. To the best of our knowledge, this is the first reported case study of combining convolutional neural networks and in‐line near‐infrared spectroscopy for monitoring of the chromatographic elution process in commercial production of botanical drug products.