In silico screening of off‐line comprehensive two‐dimensional counter‐current chromatography with liquid chromatography for four saponins isolation

Abstract

Being restrained by the limited peak capacity, one‐dimensional chromatography usually leads to an unsatisfactory separation with low purity of compounds in a complex mixture. To obtain more highly pure targets for standard reference and to discover new substances for structural elucidation, two‐dimensional chromatography is more and more prevalent in many fields. As few metrics on assessment of the preparative capability of two‐dimensional chromatographic separations are reported, a methodology of in silico screening of various two‐dimensional chromatographic separations with a minimal number of experiments was demonstrated in this work, which was based on three descriptors including the occupation rate of peaks and system homogeneity of a two‐dimensional separation space, and the minimal distance of all nearest‐neighbor distances of peaks. Combining the advantages of counter‐current chromatography and liquid chromatography, we elaborated the methodology by employing off‐line comprehensive two‐dimensional counter‐current chromatography with liquid chromatography to be in silico screened for separation of four saponins from Panax notoginseng at an analytical scale to simulate the case of preparative scale transfer. The predictive results were presented by two‐dimensional contour plots and verified by experiments. The result showed that the experimental results were in general accord with the predictive results.

Gain deeper insights into traditional Chinese medicines using multidimensional chromatography combined with chemometric approaches

“… Samples Columns Detectors References Polygonum cuspidatum Sieb. et Zucc (Huzhang): roots 1 D: Countercurrent chromatography 2 D: Phenomenex Luna C 18 (150 mm × 4.60 mm, 5 μm) UV, ESI-MS Wang et al, 2020b 1 D: Countercurrent chromatography 2 D: HE-C 18 (250 mm × 4.6 mm, 5 μm) UV Xu et al, 2022 Uncariae Ramulus cum Uncis (Gouteng): stems 1 D: Waters XBridge Amide (4.6 mm × 150 mm, 3.5 μm) Q-TOF-MS Li et al, 2021 2 D: Phenomenex Kinetex EVO C 18 (2.1 mm × 100 mm, 2.6 μm) U. sessilifructus : stems 1 D: PhenoSphere TM SCX (4.6 mm × 250 mm, 5 μm) Q-Orbitrap-MS Feng et al, 2021 2 D: Acchrom XAmide (4.6 mm × 150 mm, 5 μm) 3 D: CSH Phenyl-Hexyl (2.1 mm × 100 mm, 1.7 μm) P. ginseng , P. notoginseng : flowers, buds 1 D: PhenoSphere SAX (4.6 mm × 250 mm, 5 μm) Q-Orbitrap-MS Jia et al, 2022 2 D: XBridge Amide (4.6 mm × 150 mm, 3.5 μm) 3 D: BEH Shield RP 18 (2.1 mm × 100 mm, 1.7 μm) Saponins from P. notoginseng 1 D: Countercurrent chromatography 2 D: Agilent TC-C 18 (250 mm × 4.6 mm, 5 μm) Dual wavelength detector Sun, Zhang, Bao, Chu, & Tong, 2022 Steviol glycosides in Stevia rebaudiana Bertoni: leaves 1 D: C 18 (20 mm × 250 mm, 10 μm) UV Wang et al, 2022b 2 D: PA (4.6 mm × 250 mm, 5 μm) Two Astragalus species : roots 1 D: XAmide (4.6 mm × 150 mm, 5 μm) UV; Q-TOF-MS Zhao et al, 2023a ...…”

Methodology for dyes purification by preparative bidimensional offline reversed‐phase high‐performance liquid chromatography separation based on mobile phase pH change: Case study of Justicia spicigera

“…Orthogonality descriptors were calculated using the nearest-neighbor distances approach [24][25][26][27][28].…”