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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
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.
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