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. 2018 Jun 20;5(6):171987.
doi: 10.1098/rsos.171987. eCollection 2018 Jun.

Discrimination of volatiles in herbal formula Baizhu Shaoyao San before and after processing using needle trap device with multivariate data analysis

Yangyang Xu  1   2 , Hao Cai  1   2 , Gang Cao  3 , Yu Duan  1   2 , Ke Pei  4 , Jia Zhou  1   2 , Li Xie  1   2 , Jiayu Zhao  1   2 , Jing Liu  1   2 , Xiaoqi Wang  1   2 , Lin Shen  1   2
Affiliations

Discrimination of volatiles in herbal formula Baizhu Shaoyao San before and after processing using needle trap device with multivariate data analysis

Yangyang Xu et al. R Soc Open Sci. .

Abstract

To characterize the chemical differences of volatile components between crude and processed Baizhu Shaoyao San (BSS), a classical Chinese herbal formula that is widely applied in the treatment of gastrointestinal diseases, we developed a gas chromatography-mass spectrometry-based needle trap device combined with multivariate data analysis to globally profile volatile components and rapidly identify differentiating chemical markers. Using a triple-bed needle packed with Carbopack X, DVB and Carboxen 1000 sorbents, we identified 121 and 123 compounds, respectively, in crude and processed BSS. According to the results of principal component analysis and orthogonal partial least-squares discriminant analysis, crude and processed BSS were successfully distinguished into two groups with good fitting and predicting parameters. Furthermore, 21 compounds were identified and adopted as potential markers that could be employed to quickly differentiate these two types of samples using S-PLOT and variable importance in projection analyses. The established method can be applied to explain the chemical transformation of Chinese medicine processing in BSS and further control the quality and understand the processing mechanism of Chinese herbal formulae. Besides, the triple-bed needle selected and optimized in this study can provide a valuable reference for other plant researches with similar components. Furthermore, the systematic research on compound identification and marker discrimination of the complex components in crude and processed BSS could work as an example for other similar studies, such as composition changes in one plant during different growth periods, botanical characters of different medicinal parts in same kind of medicinal herbs and quality identification of one species of medicinal herb from different regions.

Keywords: Baizhu Shaoyao San; GC–MS; chemical markers; multivariate statistical analysis; needle trap device; traditional Chinese medicine processing.

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Conflict of interest statement

We declare we have no competing interests.

Figures

Figure 1.
Figure 1.
Illustration of adsorption and desorption process via triple-bed packed stainless needle in this experiment.
Figure 2.
Figure 2.
Typical profiles of volatiles in crude and processed BSS obtained by GC–MS: (a) crude BSS, (b) processed BSS.
Figure 3.
Figure 3.
PCA score scatter plot (a) and OPLS-DA score scatter plot (b) based on global chemical profiling of volatiles from crude and processed BSS. (Triangles) crude BSS; (circles) processed BSS.
Figure 4.
Figure 4.
S-plot (a) and VIP (b) analyses associated with OPLS-DA score plot scatter. Numbers for peaks used are as given in table 2.
See this image and copyright information in PMC

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