Pseudotargeted Metabolomics Approach Enabling the Classification-Induced Ginsenoside Characterization and Differentiation of Ginseng and Its Compound Formulation Products.

The use of diversified ginseng extracts in health-promoting foods is difficult to differentiate, as they share bioactive ginsenosides among different Panax species (e.g., P. ginseng, P. quinquefolius, P. notoginseng, and P. japonicus) and different parts (e.g., root, leaf, and flower). This work was designed to develop a pseudo-targeted metabolomics approach to discover ginsenoside markers facilitating the precise authentication of ginseng and its use in compound formulation products (CFPs). Versatile mass spectrometry experiments on the QTrap mass spectrometer achieved classified characterization of the neutral, malonyl, and oleanolic acid-type ginsenosides, with 567 components characterized. A pseudo-targeted metabolomics approach by multiple reaction monitoring (MRM) of 262 ion pairs could assist to establish key identification points for 12 ginseng species. The simultaneous detection of 14 markers enabled the identification of ginseng from 15 ginseng-containing CFPs. The pseudo-targeted metabolomics strategy enabled better performance in differentiating among multiple ginseng, compared with the full-scan high-resolution mass spectrometry approach.

[1]  Ziyi Wang,et al.  Network pharmacology in quality control of traditional Chinese medicines , 2022, Chinese herbal medicines.

[2]  Meiting Jiang,et al.  Integrating Enhanced Profiling and Chemometrics to Unveil the Potential Markers for Differentiating among the Leaves of Panax ginseng, P. quinquefolius, and P. notoginseng by Ultra-High Performance Liquid Chromatography/Ion Mobility-Quadrupole Time-of-Flight Mass Spectrometry , 2022, Molecules.

[3]  Pei Chen,et al.  Mass Spectrometry-Based Nontargeted and Targeted Analytical Approaches in Fingerprinting and Metabolomics of Food and Agricultural Research. , 2022, Journal of agricultural and food chemistry.

[4]  Xia Li,et al.  Application of Large-Scale Molecular Prediction for Creating the Preferred Precursor Ions List to Enhance the Identification of Ginsenosides from the Flower Buds of Panax ginseng. , 2022, Journal of agricultural and food chemistry.

[5]  Xia Li,et al.  An off-line three-dimensional liquid chromatography/Q-Orbitrap mass spectrometry approach enabling the discovery of 1561 potentially unknown ginsenosides from the flower buds of Panax ginseng, Panax quinquefolius and Panax notoginseng. , 2022, Journal of chromatography. A.

[6]  M. Lou,et al.  Causative Classification of Ischemic Stroke by the Machine Learning Algorithm Random Forests , 2022, Frontiers in Aging Neuroscience.

[7]  Rui Mao,et al.  An integrated strategy for the systematic chemical characterization of Salvianolate lyophilized injection using four scan modes based on the ultra-high performance liquid chromatography-triple quadrupole-linear ion trap mass spectrometry. , 2022, Journal of pharmaceutical and biomedical analysis.

[8]  P. Kudsk,et al.  Integrated LC-MS and GC-MS-Based Metabolomics Reveal the Effects of Plant Competition on the Rye Metabolome. , 2022, Journal of agricultural and food chemistry.

[9]  B. Liao,et al.  Genome-wide identification and transcriptional profiling analysis of PIN/PILS auxin transporter gene families in Panax ginseng , 2021, Chinese herbal medicines.

[10]  J. Cho,et al.  A review of the immunomodulatory activities of polysaccharides isolated from Panax species , 2021, Journal of ginseng research.

[11]  Shu-Fang Li,et al.  Untargeted metabolomics study of Lonicerae japonicae flos processed with different drying methods via GC-MS and UHPLC-HRMS in combination with chemometrics , 2022, Industrial Crops and Products.

[12]  Meiting Jiang,et al.  Headspace Solid-Phase Micro-Extraction Gas Chromatography/Mass Spectrometry (HS-SPME-GC/MS)-Based Untargeted Metabolomics Analysis for Comparing the Volatile Components from 12 Panax Herbal Medicines , 2022, Phyton.

[13]  Wen-zhi Yang,et al.  Multi-level fingerprinting and cardiomyocyte protection evaluation for comparing polysaccharides from six Panax herbal medicines , 2021, Carbohydrate Polymers.

[14]  Xia Li,et al.  Ultra-high performance liquid chromatography/ion mobility time-of-flight mass spectrometry-based untargeted metabolomics combined with quantitative assay unveiled the metabolic difference among the root, leaf, and flower bud of Panax notoginseng , 2021, Arabian Journal of Chemistry.

[15]  Lifeng Han,et al.  Simultaneous quantitative assays of 15 ginsenosides from 119 batches of ginseng samples representing 12 traditional Chinese medicines by ultra-high performance liquid chromatography coupled with charged aerosol detector. , 2021, Journal of chromatography. A.

[16]  Kecheng Zhang,et al.  Untargeted Metabolomics Analysis of Different Grape Varieties and Different Parts of Wine Grape Using Gas Chromatography and Mass Spectrometry Technique , 2021, Journal of Biobased Materials and Bioenergy.

[17]  Lifeng Han,et al.  Configuration of the ion exchange chromatography, hydrophilic interaction chromatography, and reversed-phase chromatography as off-line three-dimensional chromatography coupled with high-resolution quadrupole-Orbitrap mass spectrometry for the multicomponent characterization of Uncaria sessilifructu , 2021, Journal of chromatography. A.

[18]  Gang Wang,et al.  How to improve CHMs quality: Enlighten from CHMs ecological cultivation , 2021, Chinese herbal medicines.

[19]  Tania Portolés,et al.  Chromatography hyphenated to high resolution mass spectrometry in untargeted metabolomics for investigation of food (bio)markers , 2021 .

[20]  T. Huan,et al.  DaDIA: Hybridizing Data-Dependent and Data-Independent Acquisition Modes for Generating High-Quality Metabolomic Data. , 2021, Analytical chemistry.

[21]  Fengguo Xu,et al.  Predicting the grades of Astragali radix using mass spectrometry-based metabolomics and machine learning , 2020, Journal of pharmaceutical analysis.

[22]  Li Yang,et al.  Phytochemical analysis of Panax species: a review , 2020, Journal of ginseng research.

[23]  Chi-On Chan,et al.  Mass spectrometry-based untargeted metabolomics approach for differentiation of beef of different geographic origins. , 2020, Food chemistry.

[24]  Zhemin Zhou,et al.  Age-dependent characterization of volatile organic compounds and age discrimination in Chinese rice wine using an untargeted GC/MS-based metabolomic approach. , 2020, Food chemistry.

[25]  Peng Li,et al.  Quantitative Characterization of Ginsenoside Biotransformation in Panax notoginseng Inflorescences and Leaves by Online Two-dimensional Liquid Chromatography Coupled to Mass Spectrometry. , 2020, Journal of agricultural and food chemistry.

[26]  Lichao Wang,et al.  Pseudotargeted Method based on Parallel Column Two-Dimensional Liquid Chromatography-Mass Spectrometry for Broad Coverage of Metabolome and Lipidome. , 2020, Analytical chemistry.

[27]  Wei-wei Li,et al.  Highly selective monitoring of in-source fragmentation sapogenin product ions in positive mode enabling group-target ginsenosides profiling and simultaneous identification of seven Panax herbal medicines. , 2020, Journal of chromatography. A.

[28]  D. Guo,et al.  Offline two-dimensional liquid chromatography coupled with ion mobility-quadrupole time-of-flight mass spectrometry enabling four-dimensional separation and characterization of the multicomponents from white ginseng and red ginseng , 2019, Journal of pharmaceutical analysis.

[29]  Wan-ying Wu,et al.  A novel neutral loss/product ion scan-incorporated integral approach for the untargeted characterization and comparison of the carboxyl-free ginsenosides from Panax ginseng, Panax quinquefolius, and Panax notoginseng. , 2020, Journal of pharmaceutical and biomedical analysis.

[30]  D. Guo,et al.  In-depth profiling, characterization, and comparison of the ginsenosides among three different parts (the root, stem leaf, and flower bud) of Panax quinquefolius L. by ultra-high performance liquid chromatography/quadrupole-Orbitrap mass spectrometry , 2019, Analytical and Bioanalytical Chemistry.

[31]  Han Wang,et al.  UPLC-QTOF/MS-Based Nontargeted Metabolomic Analysis of Mountain- and Garden-Cultivated Ginseng of Different Ages in Northeast China , 2018, Molecules.

[32]  Linfang Huang,et al.  An Integrated LC-MS-Based Strategy for the Quality Assessment and Discrimination of Three Panax Species , 2018, Molecules.

[33]  Yong Huang,et al.  Direct screening of malonylginsenosides from nine Ginseng extracts by an untargeted profiling strategy incorporating in-source collision-induced dissociation, mass tag, and neutral loss scan on a hybrid linear ion-trap/Orbitrap mass spectrometer coupled to ultra-high performance liquid chromatograph , 2018, Journal of chromatography. A.

[34]  Chao Li,et al.  Ion-Pair Selection Method for Pseudotargeted Metabolomics Based on SWATH MS Acquisition and Its Application in Differential Metabolite Discovery of Type 2 Diabetes. , 2018, Analytical chemistry.

[35]  Lichao Wang,et al.  Development of a High Coverage Pseudotargeted Lipidomics Method Based on Ultra-High Performance Liquid Chromatography–Mass Spectrometry , 2018, Analytical chemistry.

[36]  Fengguo Xu,et al.  Influences of Normalization Method on Biomarker Discovery in Gas Chromatography-Mass Spectrometry-Based Untargeted Metabolomics: What Should Be Considered? , 2017, Analytical chemistry.

[37]  Yao Shen,et al.  An in-source multiple collision-neutral loss filtering based nontargeted metabolomics approach for the comprehensive analysis of malonyl-ginsenosides from Panax ginseng, P. quinquefolius, and P. notoginseng. , 2017, Analytica chimica acta.

[38]  Wan-ying Wu,et al.  UHPLC-Q-TOF-MS-based metabolomics approach to compare the saponin compositions of Xueshuantong injection and Xuesaitong injection. , 2017, Journal of separation science.

[39]  D. Guo,et al.  Identification and differentiation of Panax ginseng, Panax quinquefolium, and Panax notoginseng by monitoring multiple diagnostic chemical markers , 2016, Acta pharmaceutica Sinica. B.

[40]  Wan-ying Wu,et al.  A green protocol for efficient discovery of novel natural compounds: characterization of new ginsenosides from the stems and leaves of Panax ginseng as a case study. , 2015, Analytica chimica acta.

[41]  Xin Lu,et al.  Multiple reaction monitoring-ion pair finder: a systematic approach to transform nontargeted mode to pseudotargeted mode for metabolomics study based on liquid chromatography-mass spectrometry. , 2015, Analytical chemistry.

[42]  Xiaohui Lin,et al.  A novel approach to transforming a non-targeted metabolic profiling method to a pseudo-targeted method using the retention time locking gas chromatography/mass spectrometry-selected ions monitoring. , 2012, Journal of chromatography. A.

[43]  Hee-kyoung Kang,et al.  Oleanane-type triterpenoids from Panax stipuleanatus and their anticancer activities. , 2010, Bioorganic & medicinal chemistry letters.

[44]  J. Lindon,et al.  Systems biology: Metabonomics , 2008, Nature.

[45]  Ling Yi,et al.  Simultaneous determination of main phytoecdysones and triterpenoids in radix achyranthis bidentatae by high-performance liquid chromatography with diode array-evaporative light scattering detectors and mass spectrometry. , 2007, Analytica chimica acta.

[46]  H. Matsuda,et al.  Medicinal flowers. XVI. New dammarane-type triterpene tetraglycosides and gastroprotective principles from flower buds of Panax ginseng. , 2007, Chemical & pharmaceutical bulletin.

[47]  A. Smilde,et al.  Large-scale human metabolomics studies: a strategy for data (pre-) processing and validation. , 2006, Analytical chemistry.