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Discrimination of Acori Tatarinowii Rhizoma from two habitats based on GC-MS fingerprinting and LASSO-PLS-DA

基于GC-MS 指纹图谱和LASSO-PLS-DA 区分2 个不同产地的石菖蒲

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Abstract

This study is intended to explore the chemical differences of Acori Tatarinowii Rhizoma (ATR) samples collected from two habitats, Sichuan and Anhui provinces, China. Gas chromatography-mass spectrometry (GC-MS) was applied to establishing the quantitative chemical fingerprints of ATRs. A total of 104 volatile compounds were identified and quantified with the information of mass spectra and retention index (RI). Furthermore, least absolute shrinkage and selection operator (LASSO), a sparse regularization method, combined with subsampling was employed to improve the classification ability of partial least squares-discriminant analysis (PLS-DA). After variable selection by LASSO, three chemical markers, β-elemene, α-selinene and α-asarone, were identified for the discrimination of ATRs from two habitats, and the total classification correct rate was increased from 82.76% to 96.55%. The proposed LASSO-PLS-DA method can serve as an efficient strategy for screening marked chemical components and geo-herbalism research of traditional Chinese medicines.

摘要

本文旨在研究中国四川和安徽2 个产地石菖蒲样品的化学差异。首先通过气相色谱-质谱联用 (GC-MS)技术建立石菖蒲的定量化学指纹图谱,基于色谱、质谱信息和保留指数定性和定量了石菖 蒲中104 种挥发性化合物。在此基础上,采用一种稀疏正则化方法来提高偏最小二乘-判别分析 (PLS-DA)模型的分类能力,使得分类精度从82.76%上升到96.55%。最后,结合最小绝对收缩与选 择算子(LASSO)与二次采样筛选出区别于2 个产地的3 个化学标记物:β-榄香烯,α-芹菜素和α-细 辛醚。本文采用的最小绝对收缩与选择算子-偏最小二乘-判别分析(LASSO-PLS-DA)算法可以作为 筛选中草药中标志性化学成分和进行地理草药学研究的有效方法。

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Authors and Affiliations

  1. Yunnan Food Safety Research Institute, Kunming University of Science and Technology, Kunming, 650500, China

    Sha-sha Ma  (马莎莎), Da-bing Ren  (任达兵) & Lun-zhao Yi  (易伦朝)

  2. School of Science, Kunming University of Science and Technology, Kunming, 650500, China

    Bing-yang Zhang  (张冰洋)

  3. Key Laboratory of Cultivation and Protection for Non-wood Forest Trees, Central South University of Forestry and Technology, Changsha, 410004, China

    Lian Chen  (陈练)

  4. Hunan Entry-Exit Inspection and Quarantine Bureau, Changsha, 410004, China

    Lian Chen  (陈练)

  5. School of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, China

    Xiao-juan Zhang  (章晓娟)

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  1. Sha-sha Ma  (马莎莎)
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Correspondence to Lun-zhao Yi  (易伦朝).

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Foundation item: Project(21465016) supported by the National Natural Foundation of China

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Ma, Ss., Zhang, By., Chen, L. et al. Discrimination of Acori Tatarinowii Rhizoma from two habitats based on GC-MS fingerprinting and LASSO-PLS-DA. J. Cent. South Univ. 25, 1063–1075 (2018). https://doi.org/10.1007/s11771-018-3806-8

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