Raw isothermal titration calorimetry (ITC) data for the thermodynamic investigation of scopolamine butylbromide inclusion complexes with native and substituted β-cyclodextrins
Description
This dataset contains the complete raw isothermal titration calorimetry (ITC) data associated with the manuscript entitled "Thermodynamic Analysis of Scopolamine Butylbromide Inclusion in Native and Modified Cyclodextrins: An Isothermal Titration Calorimetry Investigation". This repository contains the complete raw isothermal titration calorimetry (ITC) data associated with the thermodynamic investigation of the inclusion complexes formed between scopolamine butylbromide (SBB) and α-cyclodextrin (α-CD), β-cyclodextrin (β-CD), γ-cyclodextrin (γ-CD), methyl-β-cyclodextrin (Mβ-CD), hydroxypropyl-β-cyclodextrin (HPβ-CD), and carboxymethyl-β-cyclodextrin (CMβ-CD). Temperature-dependent experiments performed for the CMβ-CD system are also included. The repository comprises the original MicroCal VP-ITC experimental files, including the raw calorimetric data (.itc). These data enable complete traceability of the reported thermodynamic parameters and allow independent reanalysis using alternative binding models, in accordance with the recommendations of The Journal of Chemical Thermodynamics.
Files
Steps to reproduce
To reproduce the reported thermodynamic parameters, the raw ITC titration data should first be processed together with the corresponding dilution experiments. The heat associated with dilution must be determined from the respective dilution experiment and subtracted from each injection of the corresponding titration experiment. The corrected integrated heats should then be analyzed using an appropriate binding model (e.g., one-set-of-sites model) to obtain the binding stoichiometry (n), equilibrium constant (K), enthalpy change (ΔH°), Gibbs free energy change (ΔG°), and entropy contribution (TΔS°). The titration and dilution datasets are identified by matching filenames and experimental conditions (host, guest, and temperature).