Rapid discrimination and screening of volatile markers for varietal recognition of Curcumae Radix using ATR-FTIR and HS-GC-MS combined with chemometrics. (15th November 2021)

• Record Type: Journal Article
• Authors: Wang, Le; Li, Xiang; Wang, Yu; Ren, Xueyang; Liu, Xiaoyun; Dong, Ying; Ma, Jiamu; Song, Ruolan; Wei, Jing; Yu, AXiang; Fan, Qiqi; Shan, Dongjie; Yao, Jianling; She, Gaimei
• Is Part Of: Journal of ethnopharmacology. Volume 280(2021)
• Publication Date: 2021-11-15
• Subjects: Curcumae radix -- ATR-FTIR -- HS-GC-MS -- Chemometrics -- Varietal discrimination -- Volatile markers; Ethnopharmacology -- Periodicals; Pharmacognosy -- Periodicals; Herbs -- Periodicals; Herbs -- Periodicals; Pharmacognosy -- Periodicals; Pharmacognosie -- Périodiques; Herbes -- Périodiques; 615.1
• DOI: 10.1016/j.jep.2021.114422
• Languages: English
• ISSNs: 0378-8741

Abstract

Abstract: Ethnopharmacological relevance: Curcumae Radix ( Yujin ) has a long medicinal use history in China, which is used to cure diseases like jaundice, cholelithiasis caused by dampness-heat of gallbladder and liver, and so on. It comes from the dried tuberous roots of C . kwangsiensis ( Guiyujin ), C . longa ( Huangyujin ), C . phaeocaulis ( Lvyujin ) and C . wenyujin ( Wenyujin ). Though there are differences in chemical compositions and pharmacological activities among the four species of Yujin, they have not been differentiated well in clinical application due to their similar morphological characterizations. Aim of the study: In this study, the four species of Yujin were rapidly and accurately discriminated. The potential volatile markers for varietal recognition were identified. Materials and methods: Attenuated total reflection fourier transformed infrared (ATR-FTIR) spectroscopy combined with chemometrics was used to rapidly discriminate the four species of Yujin . Headspace-gas chromatography-mass spectrometry (HS-GC-MS) technology coupled with chemometrics was employed to characterize volatile profiling, differentiate species and select potential markers for varietal recognition of Yujin . Results: By applying PCA (principal components analysis) and HCA (hierarchical cluster analysis), HS-GC-MS realized complete differentiation of the four species of Yujin, while ATR-FTIR only recognized Guiyuijin . Back propagation neural network (BP-NN), KNN (K-nearest neighbor) and LDA (linear discriminant analysis) models based on spectral data achieved 100% discriminant accuracies. Support vector machines (SVM), KNN and PLS-DA (partial least square discriminant analysis) models based on volatile compounds also realized 100% discriminant accuracies. Additionally, the potential volatile markers for varietal recognition of Yujin were screened using PLS-DA, including 2 for Guiyujin, 6 for Lvyujin, 9 for Wenyujin and 13 for Huangyujin . Conclusions: The present study developed reliable methods for the varietal discrimination and volatile compounds characterization of Yujin, which will provide references for its quality control and clinical efficacy. Graphical abstract: Image 1 Highlights: Spectra properties for the four species of Yujin were characterized by ATR-FTIR. Volatile compounds of Yujin with four origins were identified by HS-GC-MS. PCA and HCA based on HS-GC-MS successfully separated the four sources of Yujin. Discrimination models with ATR-FTIR and HS-GC-MS severally obtained 100% accuracies. The potential volatile markers for varietal recognition of Yujin were screened out.