title: Chemometrics-enhanced one-dimensional/comprehensive two-dimensional gas chromatographic analysis for bioactive terpenoids and phthalides in Chaihu Shugan San essential oils.
abstract: Chemometrics-enhanced one-dimensional/comprehensive two-dimensional gas chromatographic (GC/GC×GC) technologies, were used to explore the compositions of Chaihu Shugan San essential oils, that were extracted from the herbal formulae by different schemes. We have shown that chemometric resolution using gas chromatographic- mass spectrometry (GC-MS) could be used for the qualitative and quantitative analysis of the majority of Terpenoids or Phthalides from herb formulae and single herbs. A GC×GC system was further optimized to achieve the increased peak capacity and the enhanced signal of the hydro-distillation sample (CSSh). When hardware bottleneck resulted from very complex sample, chemometric tools were once again applied to recover the stained information in the second dimension (2D) matrix data. Heuristic evolving latent projections (HELP) could be used for two dimensional (2D) sub-matrixes Xi at n spectral detection channels, after three dimensional (3D) data splitting. For a real 3D data matrix, alternating trilinear decomposition (ATLD) algorithm could conduct regularization for an iterative trilinear decomposition procedure, by Moore-Penrose pseudoinverse computations based on singular value decomposition. After retention indices (RI) confirmation, 216 target analytes (terpenoids or phthalides) could be elucidated both in CSSh and in supercritical fluid extract (CSSs). Based on the obtained data, some potential quality markers (Q-markers) were identified which may affect the quality of the products. Finally, a "connectivity map" was plotted to describe the unique mechanisms of tradition Chinese medicine (TCM).
authors.affiliation: Department of Pharmaceutical Engineering, School of Chemical Engineering, Xiangtan University, Xiangtan 411105, People's Republic of China. Electronic address: dahai8214813@gmail.com.
authors.forename: Min
authors.initials: M
authors.lastname: He
authors.affiliation: Department of Pharmaceutical Engineering, School of Chemical Engineering, Xiangtan University, Xiangtan 411105, People's Republic of China.
authors.forename: Zhi-Yu
authors.initials: ZY
authors.lastname: Yang
authors.affiliation: Department of Pharmaceutical Engineering, School of Chemical Engineering, Xiangtan University, Xiangtan 411105, People's Republic of China.
authors.forename: Tian-Biao
authors.initials: TB
authors.lastname: Yang
authors.affiliation: Guangzhou Analysis Center, Shimadzu Corporation, Guangzhou 411105, People's Republic of China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Ye
authors.affiliation: Department of Pharmaceutical Engineering, School of Chemical Engineering, Xiangtan University, Xiangtan 411105, People's Republic of China.
authors.forename: Juan
authors.initials: J
authors.lastname: Nie
authors.affiliation: State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, People's Republic of China.
authors.forename: Yong
authors.initials: Y
authors.lastname: Hu
authors.affiliation: Department of Pharmaceutical Engineering, School of Chemical Engineering, Xiangtan University, Xiangtan 411105, People's Republic of China.
authors.forename: Pan
authors.initials: P
authors.lastname: Yan
mesh_terms: D001572:Benzofurans / Q000032:analysis*; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D009822:Oils, Volatile / Q000737:chemistry*; D010936:Plant Extracts / Q000737:chemistry*; D013729:Terpenes / Q000032:analysis*
chemical_list: D001572:Benzofurans; D009822:Oils, Volatile; D010936:Plant Extracts; D013729:Terpenes; C497000:chaihu-shugan-san; C082022:phthalide
keywords: Chaihu Sugan San; Chemometrics; Essential oils; GC×GC-qMS; Phthalides; Terpenoids