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运用增强型分析和化学计量学揭示超高效液相色谱/离子淌度-四极杆飞行时间质谱区分 、 、 叶的潜在标志物。

Integrating Enhanced Profiling and Chemometrics to Unveil the Potential Markers for Differentiating among the Leaves of , and by Ultra-High Performance Liquid Chromatography/Ion Mobility-Quadrupole Time-of-Flight Mass Spectrometry.

机构信息

State Key Laboratory of Component-based Chinese Medicine, Tianjin University of Traditional Chinese Medicine, 10 Poyanghu Road, Jinghai, Tianjin 301617, China.

Haihe Laboratory of Modern Chinese Medicine, Tianjin University of Traditional Chinese Medicine, 10 Poyanghu Road, Jinghai, Tianjin 301617, China.

出版信息

Molecules. 2022 Aug 29;27(17):5549. doi: 10.3390/molecules27175549.

DOI:10.3390/molecules27175549
PMID:36080314
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9458027/
Abstract

The leaves of species (e.g., -PGL, -PQL, and -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 (HDMS-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 HDMS-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.

摘要

植物（如-PGL、-PQL 和 -PNL）的叶子可以作为医疗保健产品的原料。全面的表征和揭示 PGL、PQL 和 PNL 之间的代谢组学差异对于确保它们的正确使用至关重要。为此，采用增强型谱图分析和化学计量学方法，通过超高效液相色谱/离子淌度-四极杆飞行时间质谱联用（UHPLC/IM-QTOF-MS）对 PGL/PQL/PNL 的人参皂苷标志物进行了探究。建立了一种混合扫描方法（HDMS-HDDDA），实现了代谢组学的多维增强，从 PGL/PQL/PNL 中鉴定或初步鉴定出 342 种皂苷。通过多变量统计分析（33 批叶片样品）可以揭示 42 种标记皂苷，并且主要建立了用于区分 PGL/PQL/PNL 的特征人参皂苷。与单一的 DDA 或 DIA 相比，HDMS-HDDDA 混合扫描方法可以在代谢组覆盖范围和光谱可靠性之间取得平衡，从而获得高清晰度的 MS 谱图和有助于区分异构体的附加碰撞截面（CCS）。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33b7/9458027/a2789ccf2fec/molecules-27-05549-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33b7/9458027/2c41dcf4cea9/molecules-27-05549-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33b7/9458027/37ddc0cae2fb/molecules-27-05549-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33b7/9458027/43cb32cb17eb/molecules-27-05549-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33b7/9458027/5d78ce23fe6e/molecules-27-05549-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33b7/9458027/4fed7c641707/molecules-27-05549-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33b7/9458027/8c0288cc6e6f/molecules-27-05549-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33b7/9458027/c572720c76e3/molecules-27-05549-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33b7/9458027/a2789ccf2fec/molecules-27-05549-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33b7/9458027/2c41dcf4cea9/molecules-27-05549-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33b7/9458027/37ddc0cae2fb/molecules-27-05549-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33b7/9458027/43cb32cb17eb/molecules-27-05549-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33b7/9458027/5d78ce23fe6e/molecules-27-05549-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33b7/9458027/4fed7c641707/molecules-27-05549-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33b7/9458027/8c0288cc6e6f/molecules-27-05549-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33b7/9458027/c572720c76e3/molecules-27-05549-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33b7/9458027/a2789ccf2fec/molecules-27-05549-g008.jpg

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