Abstract
Blumea balsamifera (Ai-na-xiang) is used as an important plant source of natural borneol, which is widely used in the pharmaceutical industry. The aim of this study was to establish the methods based on near infrared (NIR) spectroscopy for determining the geographical origin of B. balsamifera, as well as developing a method for the quantitative rapid analysis of the active pharmaceutical ingredients (APIs). A total of 109 samples were collected from China in 2013 and arbitrarily divided into calibration and prediction sets using the Kennard–Stone algorithm. The l-borneol and total flavone contents of the samples were measured by gas chromatography and ultraviolet-visible spectroscopy, respectively. The NIR spectra were acquired using an integrating sphere and a partial least squares (PLS) model was built using the optimum wavelength regions, which were selected using a synergy interval partial least-squares (SiPLS) algorithm. The root mean square errors of prediction of the l-borneol and total flavone models were 0.0779 and 2.2694 mg/g, with R2 of 0.9069 and 0.8013, respectively. A discriminant model to determine the geographical origin of B. balsamifera (Guizhou and Hainan) was also established using a partial least squares discriminant analysis method with an optimum pretreatment method. The prediction accuracy rate of the model was 100%. NIR spectroscopy can be used as a reliable and environmentally friendly method to determine the API and the origin of different B. balsamifera samples.
Highlights
Near-infrared (NIR) spectroscopy (12,500–4000 cm−1 ) has been used in combination with chemometric methods in the pharmaceutical industry to rapidly identify specific active pharmaceutical ingredients (APIs) [1,2,3,4] with minimal sample preparation, fast analysis time and environmentally friendliness
The results of this study demonstrated that synergy interval partial least-squares (SiPLS) is effective for selecting specific variables and that SiPLS models can provide high levels of accuracy
According to other validation parameters these results indicated that these GC and UV-VIS methods could be used as reference methods for the quantitative analysis of the l-borneol and total flavone contents in B. balsamifera
Summary
Near-infrared (NIR) spectroscopy (12,500–4000 cm−1 ) has been used in combination with chemometric methods in the pharmaceutical industry to rapidly identify specific active pharmaceutical ingredients (APIs) [1,2,3,4] with minimal sample preparation, fast analysis time and environmentally friendliness. Feng and Hu [1] used NIR reflectance spectroscopy to develop a new method for determining the API contents of roxithromycin and erythromycin ethyl succinate tablets from different manufacturers in China. Molecules 2017, 22, 1730 in these studies were highly robust and exhibited good specificity, linearity, accuracy and precision properties, demonstrating the feasibility of these models for the rapid analysis of pharmaceutical products from different manufacturers. The calibration models produced in this particular study exhibited good linearity and accuracy characteristics with a fluctuation range of 4.30 ± 0.06 mm. Farrell et al [3] employed NIR to detect the API contents of different types of escitalopram tablets using model updating. Wu et al [4] used on-line NIR spectroscopy to monitor the extraction of Lonicera japonica and demonstrated that NIR technology may be used to detect trace amounts of chlorogenic acid in Lonicera japonica
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