Raw IR spectra of various ternary mixtures of lithium bis(trifluoromethylsulfonyl)imide, triglyme and water under varying temperature

This dataset contains raw infrared (IR) spectroscopy data associated with the publication:“Structural Effects of Water Addition in Triglyme-Based Solvate Ionic Liquid Electrolytes.” The measurements were performed to investigate the molecular structure of ternary mixtures of lithium bis(trifluoromethylsulfonyl)imide ([Li][NTf₂]), triglyme (G3), and water, with particular focus on hydrogen-bonding interactions. IR spectra were recorded for mixtures with the following molar compositions ([Li][NTf₂]:G3:H₂O) at 30 °C: 1 : 1 : 0 1 : 1 : 0.5 1 : 1 : 1 1 : 1 : 2 1 : 1 : 4 1 : 1 : 8 In addition, temperature-dependent measurements were performed for the equimolar mixture (1:1:1). Spectra were collected over the temperature range from 10 °C to 60 °C in 10 K increments. To facilitate analysis of the OH stretching region, additional measurements were performed for the 1:1:1 mixture using isotopic substitution (H₂O/D₂O) with 5 % H₂O and 95 % D₂O, enabling a more detailed interpretation of hydrogen-bonding contributions. The dataset includes IR spectra provided in .dat file format with the first column containing the vibrational frequency in cm⁻¹ and the second column the absorbance in arbitrary units. Furthermore, the deconvoluted spectra are provided (denoted as "deconvolution") and contain the vibrational frequency in cm⁻¹ and the sum of the absorbances from all individual bands as the first and second columns, followed by columns for each individual band. Measurements were carried out using a Bruker Vertex 80v FT-IR spectrometer, with data acquisition performed using OPUS 6.5 (Bruker Optics). Spectra were recorded in the range of 4000–900 cm⁻¹ with a spectral resolution of 1 cm⁻¹ and 128 scans per spectrum. Baseline correction was applied as part of the data processing workflow. This dataset is made publicly available to ensure transparency, reproducibility, and reuse of the results presented in the associated publication.