title: A novel strategy for quantitative analysis of the formulated complex system using chromatographic fingerprints combined with some chemometric techniques.
abstract: In this work, a novel strategy based on chromatographic fingerprints and some chemometric techniques is proposed for quantitative analysis of the formulated complex system. Here, the formulated complex system means a formulated type of complicated analytical system containing more than one kind of raw material under some concentration composition according to a certain formula. The strategy is elaborated by an example of quantitative determination of mixtures consist of three essential oils. Three key steps of the strategy are as follows: (1) remove baselines of the chromatograms; (2) align retention time; (3) conduct quantitative analysis using multivariate regression with entire chromatographic profiles. Through the determination of concentration compositions of nine mixtures arranged by uniform design, the feasibility of the proposed strategy is validated and the factors that influence the quantitative result are also discussed. This strategy is proved to be viable and the validation indicates that quantitative result obtained using this strategy mainly depends on the efficiency of the alignment method as well as chromatographic peak shape of the chromatograms. Previously, chromatographic fingerprints were only used for identification and/or recognition of some products. This work demonstrates that with the assistance of some effective chemometric techniques, chromatographic fingerprints are also potential and promising in solving quantitative problems of complex analytical systems.
authors.affiliation: College of Chemistry and Chemical Engineering, Research Center of Modernization of Chinese Medicines, Central South University, Changsha 410083, PR China.
authors.forename: Xuan
authors.initials: X
authors.lastname: Zhong
authors.affiliation: College of Chemistry and Chemical Engineering, Research Center of Modernization of Chinese Medicines, Central South University, Changsha 410083, PR China.
authors.forename: Jun
authors.initials: J
authors.lastname: Yan
authors.affiliation: Technology Center of China Tobacco Hunan Industrial Co., Changsha 410019, PR China.
authors.forename: Yan-Chun
authors.initials: YC
authors.lastname: Li
authors.affiliation: Technology Center of China Tobacco Hunan Industrial Co., Changsha 410019, PR China.
authors.forename: Bo
authors.initials: B
authors.lastname: Kong
authors.affiliation: Technology Center of China Tobacco Hunan Industrial Co., Changsha 410019, PR China.
authors.forename: Hong-Bing
authors.initials: HB
authors.lastname: Lu
authors.affiliation: College of Chemistry and Chemical Engineering, Research Center of Modernization of Chinese Medicines, Central South University, Changsha 410083, PR China. Electronic address: yizeng_liang@263.net.
authors.forename: Yi-Zeng
authors.initials: YZ
authors.lastname: Liang
mesh_terms: D005240:Feasibility Studies; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D009822:Oils, Volatile / Q000032:analysis
chemical_list: D009822:Oils, Volatile
keywords: Entire chromatographic profiles; Essential oils; Formulated complex system; Non-negative least squares regression; Quantitative analysis; Retention time alignment