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Wu Z.,Beijing University of Chinese Medicine | Wu Z.,Key Laboratory of TCM Information Engineering of State Administration of Traditional Chinese Medicine | Tao O.,Beijing University of Chinese Medicine | Tao O.,Key Laboratory of TCM Information Engineering of State Administration of Traditional Chinese Medicine | And 7 more authors.
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2012

This study demonstrated that near-infrared chemical imaging (NIR-CI) was a promising technology for visualizing the spatial distribution and homogeneity of Compound Liquorice Tablets. The starch distribution (indirectly, plant extraction) could be spatially determined using basic analysis of correlation between analytes (BACRA) method. The correlation coefficients between starch spectrum and spectrum of each sample were greater than 0.95. Depending on the accurate determination of starch distribution, a method to determine homogeneous distribution was proposed by histogram graph. The result demonstrated that starch distribution in sample 3 was relatively heterogeneous according to four statistical parameters. Furthermore, the agglomerates domain in each tablet was detected using score image layers of principal component analysis (PCA) method. Finally, a novel method named Standard Deviation of Macropixel Texture (SDMT) was introduced to detect agglomerates and heterogeneity based on binary image. Every binary image was divided into different sizes length of macropixel and the number of zero values in each macropixel was counted to calculate standard deviation. Additionally, a curve fitting graph was plotted on the relationship between standard deviation and the size length of macropixel. The result demonstrated the inter-tablet heterogeneity of both starch and total compounds distribution, simultaneously, the similarity of starch distribution and the inconsistency of total compounds distribution among intra-tablet were signified according to the value of slope and intercept parameters in the curve. © 2011 Elsevier B.V. All rights reserved.


Wu Z.,Beijing University of Chinese Medicine | Wu Z.,Key Laboratory of TCM Information Engineering of State Administration of Traditional Chinese Medicine | Du M.,Beijing University of Chinese Medicine | Du M.,Key Laboratory of TCM Information Engineering of State Administration of Traditional Chinese Medicine | And 8 more authors.
Journal of Molecular Structure | Year: 2012

The present study focuses on the interpretation of the relationship between absorption characteristics and quantitative contribution in each near-infrared (NIR) frequency range. NIR spectra were measured for citric acid in each mixture solvent of water and ethanol. Accuracy profile theory was successfully utilized to validate the performance of partial least squares (PLS) models in each frequency range. It was found that saturated absorption characteristic (i.e. intensity) occurred in combination region (CR) and proportion of first combination-overtone (FCOT) region. The result of chemometric indicators, i.e. correlation coefficient (r), the root mean square errors of calibration and prediction (RMSEC and RMSEP), revealed the importance of second combination-overtone (SCOT) region in the calibration model performance. Simultaneously, it demonstrated that PLS model in FCOT or CR region could provide the lowest RMSEC and RMSEP, only when FCOT or CR region has rich transmission information. According to validation methodology parameters, i.e. relative bias, repeatability, intermediate precision, risk, lower limits of quantification (LLOQ), these results also indicated that FCOT or CR region was preferred as variables selection region, but if saturated absorption FCOT or CR region occurred, SCOT region was a better choice. In addition, the validated results testified that absorption intensities of solvent seriously interfered with model performance, especially for FCOT or CR region. Therefore, this revelation work provided a guideline for variables selection in each NIR frequency range. © 2012 Elsevier B.V. All rights reserved.


Xue Z.,Beijing University of Chinese Medicine | Xue Z.,Key Laboratory of TCM Information Engineering of State Administration of Traditional Chinese Medicine | Xu B.,Beijing University of Chinese Medicine | Xu B.,Key Laboratory of TCM Information Engineering of State Administration of Traditional Chinese Medicine | And 10 more authors.
Analytical Methods | Year: 2015

The present work describes the validation of the near infrared (NIR) method for the quantification of the concentration of licorice acid in the blending process of licorice and talcum powder mixtures. The NIR diffuse reflectance spectra of samples were collected during the mixing process and the partial least squares (PLS) model was developed. The accuracy profile (AP) approach that was fully compliant with the ICH Q2 (R1) guidelines was used in order to assess the validity of the NIR chemometric method. Particularly, the β-content, γ-confidence tolerance interval, instead of the β-expectation tolerance interval in the AP methodology, was introduced to provide a better estimate of measurement risk. The quantitative validation criteria such as trueness, precision (both repeatability and intermediate precision), result accuracy and valid range were obtained. The lower limit of quantification (LLOQ) was 1.26 mg g-1. The results demonstrated that NIR spectroscopy is suitable for the analysis of the concentration of licorice acid. And the risk of using the established analytical method in the routine phase could be well visualized and controlled. © The Royal Society of Chemistry 2015.


Luo G.,Beijing University of Chinese Medicine | Luo G.,Key Laboratory of TCM Information Engineering of State Administration of Traditional Chinese Medicine | Xu B.,Beijing University of Chinese Medicine | Xu B.,Key Laboratory of TCM Information Engineering of State Administration of Traditional Chinese Medicine | And 8 more authors.
International Journal of Analytical Chemistry | Year: 2015

Chemical and physical quality attributes of herbal extract powders play an important role in the research and development of Chinese medicine preparations. The active pharmaceutical ingredients have a direct impact on the herbal extract's efficacy, while the physical properties of raw material affect the pharmaceutical manufacturing process and the final products' quality. In this study, tanshinone extract powders from Salvia miltiorrhiza which are widely used for the treatment of cardiovascular diseases in the clinic are taken as the research object. Both the chemical information and physical information of tanshinone extract powders are analyzed by near infrared (NIR) spectroscopy. The partial least squares (PLS) and least square support vector machine (LS-SVM) models are investigated to build the relationship between NIR spectra and reference values. PLS models performed well for the content of crytotanshinone, tanshinone IIA, the moisture, and average median particle size, while, for specific surface area and tapped density, the LS-SVM models performed better than the PLS models. Results demonstrated NIR to be a valid and fast process analytical technology tool to simultaneously determine multiple quality attributes of herbal extract powders and indicated that there existed some nonlinear relationship between NIR spectra and physical quality attributes. © 2015 Gan Luo et al.

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