Modified secured principal component regression for detection of unexpected chromatographic features in herbal fingerprints

Abstract

Secured principal component regression is modified for the qualitative analysis of chromatographic fingerprint data sets of herbal samples with residual concentrations. After chromatographic shift-correction and autoscaling are performed on the data, this modified secured principal component regression (msPCR) can detect unexpected chromatographic features in various herbal fingerprints. The successful application of msPCR to two real herbal medicines of Erigeron breviscapus from different geographical origins and Ginkgo biloba from various sources or vendors demonstrates that the proposed method can detect reasonably unexpected features differing from the regulars or not being modeled. From a chemical point of view, the causes have also been explained to corroborate the results. Moreover, it presents a viable approach for the qualitative evaluation of diverse herbal objects with a regular class of chromatographic fingerprints.

Chemical fingerprint analysis for quality control of Fructus Aurantii Immaturus based on HPLC-DAD combined with chemometric methods

“…Until now, besides macroscopic and microscopic authentication, chemical identification of herbal materials with various pattern recognition methods, such as similarity analysis (SA), hierarchical clustering analysis (HCA) and principal component analysis (PCA), is increasingly employed to discriminate the habitats of raw herbal materials. [5][6][7][8][9][10][11][12] Publications about FAI are mostly about one or several compounds' qualitation and quantification in HPLC-UV, HPLC-UV-MS and HPLC-MS-MS, mainly hesperidin, naringin and synephrine. [13][14][15][16][17][18] Although there are some publications associated with the fingerprints of FAI, none of them involved systemic comparison among different herbal origins, identification using characteristic chemical compounds or a discrimination model.…”

Chromatographic fingerprinting and related chemometric techniques for quality control of traditional Chinese medicines

“…However, when the investigated objects are diverse CFs in compositional distribution, it is not friendly to use and the results are also not satisfactory. The method called modified sPCR allows one to avoid the above effects as much as possible [54]. The successful application of modified sPCR to two real HMs of Erigeron breviscapus from different geographical origins and Ginkgo biloba from various sources or vendors demonstrates that the method can detect reasonably unexpected features differing from the regulars or not being modeled.…”

Chemometrics in instrumental analysis of complex systems—in honor and memory of Yi‐Zeng Liang

“…At the same time, techniques used for treating and processing TCMs, such as drying, cutting, and extracting, also have a great influence upon the quality of the intermediate products and final products of TCMs. By definition, chromatographic fingerprinting of TCMs is a comprehensive, quantifiable tool for phytochemical identification with its basic attributes of “integrity” and “fuzziness.” Liang and coworkers developed some novel pattern analysis methods and used them in TCM fingerprinting for the authentication of species and evaluation of the stability and consistency of the raw materials, semiproducts, and final products of TCMs, monitoring of the manufacturing processes, and differentiating of adulterants from the true products . Cooperating with Xie's group, a software system has been developed, named computer‐aided similarity evaluation with fundamental roles of fingerprinting analysis aided by pattern recognition …”