A multi-dimensional liquid chromatography/high-resolution mass spectrometry approach combined with computational data processing for the comprehensive characterization of the multicomponents from Cuscuta chinensis

Wang, Miao; Xu, Xiaoyan; Wang, Hong-da; Wang, Huimin; Liu, Mei-yu; Hu, Wandi; Chen, Boxue; Jiang, Meiting; Jing, Qi; Li, Xiaohang; Yang, Wenzhi; Gao, Xiumei

doi:10.1016/j.chroma.2022.463162

Cited by 26 publications

(17 citation statements)

References 49 publications

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“…Different types of silica gel cores were utilized, each with a unique bonding technique and bonding group (Table S3). Primarily, principal component analysis (PCA) modeling was used to intuitively reflect the overall separation difference on various licorice components among the 20 tested columns, taking the relative retention time ([retention time – dead time]/[effective elution time – dead time]) of 68 components as the index. , As shown in Figure A, 14 columns were gathered near the core point. However, the other six columns (including Cosmocore C18, CSH Cyano, HSS C18 SB, CSH Fluoro-Phenyl, XCharge C18, and Atlantis Premier BEH C18AX) exhibited significant separation differences on the licorice components with those 14 ones.…”

Section: Results and Discussionmentioning

confidence: 99%

“…Notably, the data analysis and structural characterization based on the 6550 QTOF mass spectrometer were conducted in the manual mode . while more intelligent automatic peak annotation workflows were available by using the UNIFI software to process the data acquired on the Vion IM-QTOF mass spectrometer. , Ultimately, we could characterize 618 (Table S11) and 668 (Table S12) compounds from three Glycyrrhiza species by methods 1 and 2 , respectively.…”

Section: Results and Discussionmentioning

confidence: 99%

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Two Multidimensional Chromatography/High-Resolution Mass Spectrometry Approaches Enabling the In-Depth Metabolite Characterization Simultaneously from Three Glycyrrhiza Species: Method Development, Comparison, and Integration

Liu,

Zhao,

et al. 2024

J. Agric. Food Chem.

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Two offline multidimensional chromatography/high-resolution mass spectrometry systems (method 1: fractionation and online two-dimensional liquid chromatography, 2D-LC; method 2: fractionation and offline 2D-LC) were established to characterize the metabolites simultaneously from three Glycyrrhiza species. Ion exchange chromatography in the first-dimensional ( 1 D) separation was well fractionated between the acidic (mainly triterpenoids) and weakly acidic components (flavonoids). These obtained subsamples got sophisticated separation by the second ( 2 D) and third dimension ( 3 D) of chromatography either by online reversed-phase chromatography × reversed-phase chromatography (RPC × RPC) or offline hydrophilic interaction chromatography × RPC (HILIC × RPC). Orthogonality for the 2 D/ 3 D separations reached 0.73 for method 1 and 0.81 for method 2, respectively. We could characterize 1097 compounds from three Glycyrrhiza species based on an in-house library and 33 reference standards, involving 618 by method 1 and 668 by method 2, respectively. They exhibited a differentiated performance and complementarity in identifying the multiple subclasses of Glycyrrhiza components.

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Section: Results and Discussionmentioning

confidence: 99%

Section: Results and Discussionmentioning

confidence: 99%

Two Multidimensional Chromatography/High-Resolution Mass Spectrometry Approaches Enabling the In-Depth Metabolite Characterization Simultaneously from Three Glycyrrhiza Species: Method Development, Comparison, and Integration

Liu,

Zhao,

et al. 2024

J. Agric. Food Chem.

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“…As illustrated in the heat map, six groups of co-eluting components at 5.45, 8.40, 10.08, 12.55, 12.98, and 17.64 min, and six groups of isomers detected at m/z 1031.5445, 1139.5858, 961.5368, 799.4829, 1163.5855, and 679.4426 could be resolved due to the enabling of IM separation ( Figure 3 C,D). Thirdly, the hybrid scan approach could provide the CCS information, which displayed the potential for discriminating isomers [ 19 , 44 , 46 ]. Figure 3 E illustrated the CCS distribution and difference determined for six groups of isomers.…”

Section: Resultsmentioning

confidence: 99%

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

et al. 2022

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The leaves of Panax species (e.g., Panax ginseng-PGL, P. quinquefolius-PQL, and P. notoginseng-PNL) can serve as a source for healthcare products. Comprehensive characterization and unveiling of the metabolomic difference among PGL, PQL, and PNL are critical to ensure their correct use. For this purpose, enhanced profiling and chemometrics were integrated to probe into the ginsenoside markers for PGL/PQL/PNL by ultra-high performance liquid chromatography/ion mobility-quadrupole time-of-flight mass spectrometry (UHPLC/IM-QTOF-MS). A hybrid scan approach (HDMSE-HDDDA) was established achieving the dimension-enhanced metabolic profiling, with 342 saponins identified or tentatively characterized from PGL/PQL/PNL. Multivariate statistical analysis (33 batches of leaf samples) could unveil 42 marker saponins, and the characteristic ginsenosides diagnostic for differentiating among PGL/PQL/PNL were primarily established. Compared with the single DDA or DIA, the HDMSE-HDDDA hybrid scan approach could balance between the metabolome coverage and spectral reliability, leading to high-definition MS spectra and the additional collision-cross section (CCS) useful to differentiate isomers.

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“…In a study by Liu et al, AllCCS was used to predict the CCS of N ‐acylethanolamine (NAE) lipids in mouse brains to improve the reliability of isomer identification 38 . Comparison of the experimental CCS and predicted CCS values in some studies showed that the prediction error of AllCCS was higher than that of CCSbase, 160,167,168 while some studies showed improvement in reliability and data interpretation in isomeric metabolite identification, 169 and high correlation with experimental TW CCS N2 of mycotoxin 170 . Despite the higher prediction error found for some compound classes, according to da Silva et al, it is suggested to use AllCCS as the primary tool for confirmation because it has the highest coverage in CCS prediction compared with other tools and has a perfect Pearson correlation coefficient between experimental and theoretical CCSs 171 .…”

Section: Ccs Modelsmentioning

confidence: 99%

Collision cross section measurement and prediction methods in omics

Kartowikromo,

Olajide,

Hamid

2023

J Mass Spectrom

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Omics studies such as metabolomics, lipidomics, and proteomics have become important for understanding the mechanisms in living organisms. However, the compounds detected are structurally different and contain isomers, with each structure or isomer leading to a different result in terms of the role they play in the cell or tissue in the organism. Therefore, it is important to detect, characterize, and elucidate the structures of these compounds. Liquid chromatography and mass spectrometry have been utilized for decades in the structure elucidation of key compounds. While prediction models of parameters (such as retention time and fragmentation pattern) have also been developed for these separation techniques, they have some limitations. Moreover, ion mobility has become one of the most promising techniques to give a fingerprint to these compounds by determining their collision cross section (CCS) values, which reflect their shape and size. Obtaining accurate CCS enables its use as a filter for potential analyte structures. These CCS values can be measured experimentally using calibrant‐independent and calibrant‐dependent approaches. Identification of compounds based on experimental CCS values in untargeted analysis typically requires CCS references from standards, which are currently limited and, if available, would require a large amount of time for experimental measurements. Therefore, researchers use theoretical tools to predict CCS values for untargeted and targeted analysis. In this review, an overview of the different methods for the experimental and theoretical estimation of CCS values is given where theoretical prediction tools include computational and machine modeling type approaches. Moreover, the limitations of the current experimental and theoretical approaches and their potential mitigation methods were discussed.

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A multi-dimensional liquid chromatography/high-resolution mass spectrometry approach combined with computational data processing for the comprehensive characterization of the multicomponents from Cuscuta chinensis

Cited by 26 publications

References 49 publications

Two Multidimensional Chromatography/High-Resolution Mass Spectrometry Approaches Enabling the In-Depth Metabolite Characterization Simultaneously from Three Glycyrrhiza Species: Method Development, Comparison, and Integration

Two Multidimensional Chromatography/High-Resolution Mass Spectrometry Approaches Enabling the In-Depth Metabolite Characterization Simultaneously from Three Glycyrrhiza Species: Method Development, Comparison, and Integration

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

Collision cross section measurement and prediction methods in omics

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