Specific targeted quantification combined with non-targeted metabolite profiling for quality evaluation of Gastrodia elata tubers from different geographical origins and cultivars

Ma, Xiangyang; Fan, Ya-Xi; Jin, Cancan; Wang, Fei; Xin, Gui-Zhong; Li, Ping; Li, Huijun

doi:10.1016/j.chroma.2016.04.077

Cited by 42 publications

(11 citation statements)

References 30 publications

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“…Therefore, the sample quality is easily to be classified as “qualified” or “unqualified” when the analytical data is directly compared with the presetting criteria. However, the selection of indicators and their content levels of the existing quality standard are often subjective or sometimes a little arbitrarily without powerful evidences [ 1 , 2 ]. With the development of modern analytical instrument, systematic evaluation emerges to include component information as much as possible [ 3 , 4 ].…”

Section: Introductionmentioning

confidence: 99%

A New Strategy for Quality Evaluation and Identification of Representative Chemical Components in Polygonum multiflorum Thunb.

Gong

Liu

et al. 2017

Evidence-Based Complementary and Alternative Medicine

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Polygonum multiflorum Thunb. (HSW) is widely used as herb medicine and health food additive. Recently, a series of HSW-induced hepatotoxicities have been reported and many studies have been carried out to investigate it. But contradictory conclusions were drawn that might be caused by the inconsistent quality of market decoction pieces. Therefore, the HSW decoction pieces quality was evaluated with a developed novel method in the paper. 25 batches of raw HSW (RHSW) and 21 batches of processed HSW (PHSW) samples were purchased from different provinces of China. HPLC determination was performed to identify and detect the contents of 16 chemical compounds in herbal material. Fingerprint similarity was analyzed using chromatography information and the results showed that most herbs were in good similarity. Then, a comprehensive evaluation strategy based on principal component analysis with representative quality control indicators was developed to evaluate the quality of HSW samples. And the rationality of the developed method was verified by HCA analysis. The results showed that the herb from Dabashan, Sichuan Province, no matter RHSW or PHSW had the best quality. Different representative components were selected for RHSW or PHSW decoction pieces which might be caused by the chemical reaction during processing. And most PHSW were unqualified according to the requirement of Chinese Pharmacopeia which might take the responsibility for the toxicity of HSW.

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Section: Introductionmentioning

confidence: 99%

A New Strategy for Quality Evaluation and Identification of Representative Chemical Components in Polygonum multiflorum Thunb.

Gong

Liu

et al. 2017

Evidence-Based Complementary and Alternative Medicine

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“…Among these nucleosides, peaks 13 and 18 were identified by nontarget data mining from DCXD for the first time. Based on reference standards and relevant literature , peaks 4 , 7 , 9 , 14 , 15 , 18, and 73 were identified. The molecular weight of the component associated with the peak 13 was 178 Da higher than that of adenine, with two fragment ions at m/z 97.0287 (C 5 H 5 O 2 + ) and 179.0367 (C 6 H 11 O 4 S + ), indicating that peak 13 may be assigned to adenine conjugated with C 6 H 10 O 4 S, which is difficult to identify according to the MS/MS spectra and fragment rules.…”

Section: Resultsmentioning

confidence: 99%

Profiling the constituents of Dachuanxiong decoction by liquid chromatography with high‐resolution tandem mass spectrometry using target and nontarget data mining

Liu

Wang

Chen

et al. 2019

J of Separation Science

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Comprehensive characterization of the large number of compounds existing in traditional Chinese medicines is still a great challenge. In this study, a strategy of precursor ion selected acquisition coupled with target and nontarget data mining was established to systematically characterize the chemical constituents of traditional Chinese medicines. This strategy consisted of four steps: (1) precursor ion selected acquisition was developed to trigger additional tandem mass spectrometry fragmentation reactions, especially for trace constituents; (2) in-house database of compounds was established and diagnostic characteristics were summarized; (3) compounds were identified by target and nontarget data mining; and (4) compound structures were elucidated based on accurate mass matching and comparison of fragment ions, and isomers were discriminated by the intensity of fragment ions, fragmentation pattern analysis, and calculated log P values. This strategy was successfully applied to comprehensively identify the constituents in Dachuanxiong decoction. Finally, a total of 218 compounds assigned to six categories were characterized, and 107 compounds were characterized by nontarget analysis for the first time. In addition, three new diagnostic characteristics of esters of citric acids were elucidated. This research enriched the material basis of Dachuanxiong decoction and provided a new strategy for identifying the chemical constituents of other traditional Chinese medicines. K E Y W O R D Schemical constituents, high-resolution tandem mass spectrometry, nontarget data mining, target data mining, traditional Chinese medicine Article Related Abbreviations: CGA, chlorogenic acid; DCXD, Dachuanxiong decoction; DPI, diagnostic product ion; ECA, ester of citric acid; MIs, molecular ions; NL, neutral loss; PIS, precursor ions selected; TCM, Traditional Chinese medicine.for combinatorial drug discovery [2]. Comprehensive identification of a large number of compounds present in TCMs is still a great challenge because TCMs contain a large number of constituents with diverse structures [3] and a wide range of concentrations [4]. High-resolution MS, particularly MS/MS or MS n , coupled with UHPLC has become the workhorse in the qualitative and quantitative analyses of TCMs because of its high selectivity, good sensitivity, and universality.Recent solutions to annotate the chemical constituents in TCMs can be mainly embodied in full data acquisition and 2202

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“…Therefore, comprehensive qualitative and quantitative chemical analysis methods are much more desirable, not only for phytochemical profiling and quality assessment of medicinal plants and CHM formulas but also for detection of counterfeits. Untargeted metabolomics profiling using LC-QTOF-MS has been successfully applied to fingerprinting herbal medicines [6][7][8]. If this technique combines with the use of a single exogenous reference IS for semiquantitative analysis and PCA for pattern recog-nition, it would provide a more adequate method for identification of chemical constituents and quality assessment of medicinal plants and CHM formulas.…”

Section: Introductionmentioning

confidence: 99%

Untitled

2020

Planta Medica International Open

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Supporting Information for this article is available online at: http://www.thieme-connect.de/products. AbstractYinqiaosan is a classic Chinese herbal medicine formula that has been used to treat various bacterial and viral infections by Chinese medicine doctors for over two centuries. In this work, we developed a comprehensive qualitative and quantitative method for identification, quantitation, and quality assessment of chemical constituents of Yinqiaosan formula in four different preparation forms (i.e., decoction, granule, pill, and tablet), which employed ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry with a single exogenous reference internal standard for untargeted metabolomics profiling and global semiquantitative analysis. The use of a single exogenous reference internal standard permitted not only qualitative and quantitative analyses of multiple herbal components in a single instrument run, but also crosscomparison of chemical contents in between all four Yinqiaosan preparation forms. The acquired mass chromatograms were analyzed, quantitated, and compared using multivariate data analysis for similarities and differences of chemical constituents in four Yinqiaosan preparation forms. For the first time, we were able to identify over 100 chemical constituents from each preparation form using the available database. Among the 49 commonly identified compounds in the 4 Yinqiaosan preparation forms, 16 have been reported to have pharmacological activities, which may be used in a network pharmacology study of Yinqiaosan for exploring the underlying mechanism of the herbal formula.

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Specific targeted quantification combined with non-targeted metabolite profiling for quality evaluation of Gastrodia elata tubers from different geographical origins and cultivars

Cited by 42 publications

References 30 publications

A New Strategy for Quality Evaluation and Identification of Representative Chemical Components in Polygonum multiflorum Thunb.

A New Strategy for Quality Evaluation and Identification of Representative Chemical Components in Polygonum multiflorum Thunb.

Profiling the constituents of Dachuanxiong decoction by liquid chromatography with high‐resolution tandem mass spectrometry using target and nontarget data mining

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