Hyphenating temperature gradient elution with refractive index detection through temperature-responsive liquid chromatography

Bandini, Elena; Wicht, Kristina; Ampe, Adriaan; Baert, Mathijs; Eghbali, Hamed; Lynen, Frédéric

doi:10.1016/j.aca.2022.340441

Cited by 4 publications

(1 citation statement)

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“…It proved useful to use TRLC as a first dimension in comprehensive 2D-LC to overcome refocusing problems and increase sensitivity [6,7]. It was used with a refractive index detector (RID) to perform temperature gradient elution as an alternative to solvent gradient which is not possible with RID [8]. Despite the ongoing research to broaden the use of the technique, so far, a detailed explanation of the retention mechanism has been lacking.…”

Section: Introductionmentioning

confidence: 99%

Physicochemical modelling of the retention mechanism of temperature-responsive polymeric columns for HPLC through machine learning algorithms

Bandini,

Castellano Ontiveros,

Kajtazi

et al. 2024

J Cheminform

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Temperature-responsive liquid chromatography (TRLC) offers a promising alternative to reversed-phase liquid chromatography (RPLC) for environmentally friendly analytical techniques by utilizing pure water as a mobile phase, eliminating the need for harmful organic solvents. TRLC columns, packed with temperature-responsive polymers coupled to silica particles, exhibit a unique retention mechanism influenced by temperature-induced polymer hydration. An investigation of the physicochemical parameters driving separation at high and low temperatures is crucial for better column manufacturing and selectivity control. Assessment of predictability using a dataset of 139 molecules analyzed at different temperatures elucidated the molecular descriptors (MDs) relevant to retention mechanisms. Linear regression, support vector regression (SVR), and tree-based ensemble models were evaluated, with no standout performer. The precision, accuracy, and robustness of models were validated through metrics, such as r and mean absolute error (MAE), and statistical analysis. At $$45\,^{\circ }\hbox {C}$$ 45 ∘ C , logP predominantly influenced retention, akin to reversed-phase columns, while at $$5^{\circ }\hbox {C}$$ 5 ∘ C , complex interactions with lipophilic and negative MDs, along with specific functional groups, dictated retention. These findings provide deeper insights into TRLC mechanisms, facilitating method development and maximizing column potential.

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Section: Introductionmentioning

confidence: 99%