1：Experimental Design and Method Selection:

The study used spectroscopic techniques (diffuse reflectance UV-vis absorption, vibrational Raman scattering, and infrared spectroscopies) assisted by quantum-chemical calculations (DFT with B3LYP and ωB97X-D functionals) to investigate SA sorbed in M-ZSM-5 zeolites.

2：Sample Selection and Data Sources:

Samples included silicalite-1, Na-ZSM-5, H-ZSM-5, and cation-exchanged M-ZSM-5 (M = Li+, K+, Rb+, Cs+, Zn2+) zeolites with SA loaded at one molecule per unit cell. SA was obtained from Sigma Aldrich.

3：List of Experimental Equipment and Materials:

Equipment included a Cary 6000 spectrometer for DRUVv, a Bruker RFS 100/S FT-Raman spectrometer with Nd:YAG laser, a Thermo-Nicolet Magna 860 FTIR spectrometer for DRIFT, and Gaussian 09 software for calculations. Materials included zeolite powders, SA, chloride salts for cation exchange, and argon for handling.

4：Experimental Procedures and Operational Workflow:

Zeolites were cation-exchanged using chloride salt solutions, calcined, and loaded with SA under argon atmosphere. Samples were stored sealed at 40°C for six months to reach equilibrium before spectroscopic measurements. Spectra were recorded and analyzed using Kubelka-Munk function. Quantum-chemical calculations optimized geometries and computed vibrational spectra.

5：Data Analysis Methods:

Spectroscopic data were analyzed to identify tautomeric forms; quantum-chemical calculations provided stabilization energies, dipole moments, and vibrational frequencies to support experimental findings.