Database files for the RamanLab software.

The RamanLab database system consists of two primary pickle files that store comprehensive mineral spectroscopic data. The main database file RamanLab_Database_20250602.pkl contains the core spectral library with reference Raman spectra for hundreds of minerals, including their wavenumber positions, relative intensities, and associated metadata such as chemical formulas, crystal systems, and space groups. This database serves as the primary reference for the correlation-based search and match functionality, enabling identification of unknown minerals through spectral comparison algorithms. The database is structured to support both individual mineral identification and complex mixed-mineral analysis workflows.
The complementary mineral_modes.pkl file focuses specifically on vibrational mode assignments and implements the complete Hey-Celestian classification system with all 15 mineral groups, including Sheet Silicates, Simple Oxides, Octahedral Framework minerals, various Silicate chains (Single and Double), Ring Silicates, Complex Oxides, Hydroxides, and Mixed Modes. This database provides detailed vibrational mode information for each mineral, including fundamental frequencies, overtones, combination bands, and their structural origins. The classification system includes chemical constraints and scoring mechanisms that provide 2.0x boosts when sample chemistry matches expected mineral compositions, enabling more accurate phase identification in complex samples. Together, these databases form an integrated system that supports both spectral matching and crystallographic interpretation of Raman spectroscopic data.