A Comprehensive Quality Evaluation of Cimicifugae Rhizoma Using UPLC–Q-Orbitrap-MS/MS Coupled with Multivariate Chemometric Methods

Abstract

Background Cimicifugae Rhizoma, known in Chinese as Shengma, is a common medicinal material in traditional Chinese medicine (TCM), mainly used for treating wind-heat headaches, sore throat, uterine prolapse, and other diseases. Objectives An approach using a combination of ultra-performance liquid chromatography (UPLC), mass spectrometry (MS), and multivariate chemometric methods was designed to assess the quality of Cimicifugae Rhizoma. Materials and methods All materials were crushed into powder and the powdered sample was dissolved in 70% aqueous methanol for sonicating. Chemometric methods, including hierarchical cluster analysis (HCA), principal component analysis (PCA), and orthogonal partial least squares discriminant analysis (OPLS-DA), were adopted to classify and perform a comprehensive visualization study of Cimicifugae Rhizoma. The unsupervised recognition models of HCA and PCA obtained a preliminary classification and provided a basis for classification. In addition, we constructed a supervised OPLS-DA model and established a prediction set to further validate the explanatory power of the model for the variables and unknown samples. Results Exploratory work research found that the samples were divided into two groups, and the differences were related to appearance traits. The correct classification of the prediction set also demonstrates a strong predictive ability of the models for new samples. Subsequently, six chemical makers were characterized by UPLC-Q-Orbitrap-MS/MS, and the content of four components was determined. The results of the content determination revealed the distribution of representative chemical markers caffeic acid, ferulic acid, isoferulic acid, and cimifugin in two classes of samples. Conclusions This strategy can provide a reference for assessing the quality of Cimicifugae Rhizoma, which is significant for the clinical practice and quality control of Cimicifugae Rhizoma.

Traditional uses, phytochemistry, pharmacology, quality control and clinical studies of Cimicifugae Rhizoma: a comprehensive review

“…It is difficult to reflect the overall quality of Cimicifugae Rhizoma by single component. In recent years, the quality of Cimicifugae Rhizoma is evaluated from the perspectives of molecular biology, biological activity and multi-component quantification [ 126 , 127 ]. The main analysis methods of Cimicifugae Rhizoma are DNA barcoding, HPLC-diode array detection, UPLC-photodiode array detector, UPLC-quadrupole time-of-flight mass spectrometry, GC-MS, UPLC with high-resolution accurate mass-mass spectrometry, UPLC-Q-TOF/HRMS E , etc.…”

“…FA, IFA, cimifugin and caffeic acid were finally determined as the markers and the Fisher discriminant model was established according to the content of the four components for further differentiating the unknown original samples [ 127 ]. The Cimicifugae Rhizoma samples were classified into two groups by screening chemical markers including caffeic acid, FA, IFA, cimifugin, cimicifugic acid A and cimicifugic acid B based on UPLC-Q-Orbitrap MS/MS with multiple chemometric [ 126 ]. In generally, the compounds in phenylpropanoids and chromones deserved to be further screened as quality markers for Cimicifugae Rhizoma due to its remarkable specificity and content varieties between different species [ 133 ].…”

“…Accurately identify the species of Cimicifugae Rhizoma is an urgent problem to be solved. In order to make Cimicifugae Rhizoma play a better role in clinic, different original plants should be distinguished in terms of plant traits, types and contents of components, pharmacological activities as well as genes [ 126 , 150 ]. In addition, only IFA is used as an indicator component in the content determination of Cimicifugae Rhizoma in ChP [ 3 ], while a single component is difficult to fully reflect the quality of Cimicifugae Rhizoma and does not conform to the overall concept of TCM.…”

Chemometrics‐based Chemical Analysis of Myrrh and Its Vinegar‐processed Products by UPLC‐MS/MS

“…It was widely employed in the early days of metabolomics, pharmaceuticals, TCMs processing, food safety, and other analytical fields. [28][29] Given that, the aim of this study was to explore the essence of changes in chemical composition between Raw Myrrh (RM) and its processed products with different ratios of vinegar (200:0 (MQ), 200 : 5 (M40), 200 : 10 (M20), 200 : 20 (M10), and 200 : 40 (M5) (w/v)) and to elucidate the transformation mechanisms of certain changed chemical markers by using UPLC-MS/MS technology coupled with multivariate statistical analysis. This study would expand our understanding of the effects of processing on the toxicity reduction and provide a powerful guidance for rational and safety applications of TCMs in clinic.…”

“…Chemometrics is a new technology in complex data processing that combines computer technology, statistics, mathematics, and other disciplines. It was widely employed in the early days of metabolomics, pharmaceuticals, TCMs processing, food safety, and other analytical fields [28–29] . Given that, the aim of this study was to explore the essence of changes in chemical composition between Raw Myrrh (RM) and its processed products with different ratios of vinegar (200:0 (MQ), 200 : 5 (M40), 200 : 10 (M20), 200 : 20 (M10), and 200 : 40 (M5) (w/v)) and to elucidate the transformation mechanisms of certain changed chemical markers by using UPLC‐MS/MS technology coupled with multivariate statistical analysis.…”