sfm-experimental-data

# Spectral Properties Dataset Molecular spectra paired with computed structural properties relevant to each spectral type. ## Subsets - **cnmr**: 13C NMR spectra with carbon environment properties - **hnmr**: 1H NMR spectra with hydrogen environment properties - **ir**: IR spectra with functional group properties - **uv**: UV-Vis spectra with chromophore/conjugation properties - **ms**: Mass spectra with fragmentation-relevant properties ## Column Standardization All subsets use `spectra_y` as the intensity/spectrum column name for consistency. ## Usage ```python from datasets import load_dataset # Load a specific subset uv = load_dataset("jablonkagroup/sfm-experimental-data", "uv") cnmr = load_dataset("jablonkagroup/sfm-experimental-data", "cnmr") ir = load_dataset("jablonkagroup/sfm-experimental-data", "ir") hnmr = load_dataset("jablonkagroup/sfm-experimental-data", "hnmr") ms = load_dataset("jablonkagroup/sfm-experimental-data", "ms") # Access train split train_data = uv["train"] ``` ## Properties Each subset contains SMILES, spectral data (`spectra_y`), and properties directly relevant to that spectral technique.