T. Mera, P. Hoeflich, C. R. Burns, C. Ashall, K. Medler, E. Fereidouni, W. B. Hoogendam, M. Shahbandeh, S. Shiber, C. M. Pfeffer, E. Baron, J. Lu, N. Morrell, E. Y. Hsiao, M. M. Phillips

We present a new public-domain MOlecular Fitting Analysis Tool (MOFAT) designed to probe molecule-forming regions in supernovae (SNe) through analysis of molecular features in the near- and mid-infrared. MOFAT employs a novel data-driven approach to explore the physical properties of these regions using time-independent radiative transfer simulations that include multidimensional, clump-like structures, constrained by high-precision observations. Such structures are required to reproduce the flux ratio between fundamental and overtone bands, overcoming limitations of traditional one-zone forward-modeling, such as optical-depth effects and initial configurations. Our approach enables spectral fits that can reconstruct overall abundances and temperatures and determine parameterized small-scale structures associated with physical instabilities. We systematically study the relationship between physical parameters and the profiles of CO and SiO, showing that free parameters are constrained, while detection of small-scale structure requires optically thick bands. As a demonstration, MOFAT is applied to SN2024ggi at +285 and +385 days post-explosion. We find that CO formation triggers SiO formation in the inner layers of the CO-rich region previously studied. The inner edge of the SiO-emitting region recedes from velocities of v1 from 1500 to 1000 km/s, indicating continued SiO formation. The SiO mass decreases from about (2-6)E-3 Mo by roughly an order of magnitude, suggesting ongoing evaporation. SiO features indicate clumping, but most of the flux originates from optically thin regions. SiO contributes negligibly to cooling, and we find no evidence for dust formation. Finally, we discuss observational strategies to trace the evolution of molecule formation and its connection to dust formation.