Raman spectroscopy for on-line monitoring of botanical extraction process using convolutional neural network with background subtraction

Abstract

Aqueous extraction is the most common and cost-effective means of obtaining active ingredients from medicinal plants. However, botanical extracts generally contain high pigment content and complex chemical composition posing a challenge for the process analysis of aqueous extraction. Here, we employed Raman spectroscopy to monitor the physical and chemical properties during the extraction process using convolution neural network (CNN) with background subtraction. Real-time spectra were first preprocessed to eliminate fluorescence background interference. Next, two types of CNN models, the one-dimensional CNN (1D-CNN) based on one preprocessing method, and two-dimensional CNN (2D-CNN) based on a concatenation of differentially pretreated data blocks, were used to receive the preprocessed spectra data. Two case studies were conducted for 1D- and 2D-CNN: the extraction of Aurantii fructus, and the co-extraction of Radix Salvia miltiorrhiza and Rhizoma Ligusticum chuanxiong. Furthermore, partial least squares (PLS) models and sequential preprocessing through orthogonalization (SPORT) models were developed and compared with 1D-CNN and 2D-CNN, respectively. CNN-based methods were superior to other models in terms of prediction accuracy, with 2D-CNN yielding the best results. These results indicated that preprocessing and CNN methods were highly complementary, and could effectively remove the fluorescence effect and artefacts introduced by pretreatment in spectral profile. To the best of our knowledge, this is the first study to demonstrate that a combination of preprocessing and CNN leads to improved prediction performance of analytes when using Raman spectroscopy for online monitoring high-pigmented samples.