Metabolomics analysis of peony root using NMR spectroscopy and impact of the preprocessing method for NMR data in multivariate analysis

Abstract Peony root is an important herbal drug used as an antispasmodic analgesic. To evaluate peony roots with different botanical origin, producing areas, and post-harvest processing, 1 H NMR-based metabolomics analysis was employed. Five types of monoterpenoids, including albiflorin ( 4 ), paeoniflorin ( 6 ), and sulfonated paeoniflorin ( 25 ), and six other compounds, including 1,2,3,4,6-penta- O -galloyl-β-d-glucose ( 18 ), benzoic acid ( 21 ), gallic acid ( 22 ), and sucrose ( 26 ) were detected in the extracts of peony root samples. Among them, compounds 4 , 6 , 18 , and total monoterpenoids including 21 were quantified by quantitative 1 H NMR (qHNMR). Compound 25 was detected in 1 H NMR spectra of sulfur-fumigated white peony root (WPR) extracts indicating that 1 H NMR was a fast and effective method for identifying sulfur-fumigated WPR. The content of 26 , the main factor affecting extract yield, increased significantly in peony root after low-temperature storage for one month, whereas that in WPR did not increase due to the boiling treatment after harvesting. We investigated the impact of preprocessing methods to such analysis for NMR data from commercial samples, resulting that the data matrix transformed from qHNMR spectra and normalized to internal standard were optimum for multivariate analysis. The multivariate analysis demonstrated that among commercial samples derived from P. lactiflora , peony root samples in Japanese market (PR) had high contents of 18 and 22 , and red peony root (RPR) samples had high content of monoterpenoids represented by 6 ; and among RPR samples, those derived from P. veitchii showed higher contents of 18 and 22 than those from P. lactiflora . The 1 H NMR-based metabolomics method coupled with qHNMR was useful for evaluation of peony root and would be applicable for other crude drugs.