Supporting Data for "pH-Programmed Inversion of Chiral Raman Discrimination Using Metal-Free Supramolecular Xerogels"

This repository contains the supporting research data associated with the manuscript “pH-Programmed Inversion of Chiral Raman Discrimination Using Metal-Free Supramolecular Xerogels”. The deposited dataset includes raw and processed 785 nm Raman spectra, discrimination-index (DI) calculation files, quantitative scanning electron microscopy (SEM)/transmission electron microscopy (TEM) morphology measurements, density functional theory (DFT) input/output files and simulated Raman data, and molecular dynamics (MD) simulation input files, run records, and radial distribution function (RDF)/coordination-number summary data. The principal Raman analysis concerns R- and S-ibuprofen measured on separately prepared C8indole4imi xerogel substrates generated under pH 2.0 and pH 12.0 preparation conditions. The corresponding discrimination indices are DI = −0.318 and +0.454, respectively. The pH 2.0 and pH 12.0 datasets represent independently prepared xerogel specimens and should not be interpreted as reversible switching of the same dried substrate. DI was calculated according to DI = (IS−IR)/(IS+IR), where IR and IS are the mean raw Raman intensities of the available unique R- and S-ibuprofen spectra at the acquired Raman-shift point nearest 1605 cm⁻¹. Baseline-corrected and normalized spectra are provided for visualization only and were not used for DI calculation. Exact duplicate Raman file copies were excluded before quantitative analysis. The microscopy dataset contains individual apparent transverse feature-width measurements and summary statistics from SEM and TEM. Because only one suitable field was available for quantitative analysis of each pH 12.0 imaging modality, these measurements are treated as descriptive image-based measurements rather than population-level estimates. The DFT calculations describe isolated gelator monomers and representative host–host association motifs. Ibuprofen was not explicitly included in these DFT models. The MD simulations describe host-network organization, packing, radial distribution functions, and coordination environments, and do not provide enantiomer-specific binding free energies. Detailed descriptions of the individual files and analysis procedures are provided in the README files included in the repository.