snehasis19/opendatalab-experimental-nmr-peaks

OpenDataLab Experimental NMR Peaks Dataset

Dataset Description

This dataset contains experimental NMR (Nuclear Magnetic Resonance) peak sequences extracted from the OpenDataLab experimental spectra database. The dataset includes both H-NMR and C-NMR peak sequences for chemical compounds, along with their SMILES representations and molecular formulas.

Dataset Summary

• —Total Samples: 533,595 compounds
• —Batches: 333 batch files
• —Data Source: Experimental spectra from OpenDataLab
• —Format: Parquet files (one file per batch)

Data Fields

Each sample contains the following fields:

• —smiles: Standardized SMILES string representation of the molecule
• —molecular_formula: Molecular formula (e.g., "C9H12O6")
• —h_nmr_peaks_sequence: Space-separated H-NMR peak positions (2 decimal places)
• —Empty string if H-NMR data is not available
• —c_nmr_peaks_sequence: Space-separated C-NMR peak positions (2 decimal places)
• —Empty string if C-NMR data is not available
• —source: Data source identifier, always "experimental" for this dataset

Data Structure

The dataset is organized into 333 parquet files, each corresponding to a batch:

• —batch_0000_peaks.parquet
• —batch_0001_peaks.parquet
• —...
• —batch_0332_peaks.parquet

Usage

from datasets import load_dataset

# Load the dataset
dataset = load_dataset("SpectrumWorld/opendatalab-experimental-nmr-peaks", split="train")

# Access a sample
sample = dataset[0]
print(sample)
# {
#     'smiles': 'O=CC1(O)CC(O)(C=O)CC(O)(C=O)C1',
#     'molecular_formula': 'C9H12O6',
#     'h_nmr_peaks_sequence': '9.96 9.96 9.96',
#     'c_nmr_peaks_sequence': '',
#     'source': 'experimental'
# }

Dataset Statistics

• —Total compounds: 533,595
• —Average per batch: ~1,602 compounds
• —Batch size range: 545 - 3,170 compounds
• —H-NMR data availability: Most samples have H-NMR data
• —C-NMR data availability: Some samples have C-NMR data

Data Processing

The dataset was processed from the original experimental spectra data:

1. 1.Extracted NMR peak sequences from parsed chemical shift data
2. 2.Calculated molecular formulas from SMILES using RDKit
3. 3.Formatted peak sequences to 2 decimal places
4. 4.Added source identifier for data provenance

Citation

If you use this dataset, please cite:

@dataset{opendatalab_experimental_nmr_peaks,
  title={OpenDataLab Experimental NMR Peaks Dataset},
  author={SpectrumWorld},
  year={2024},
  url={https://huggingface.co/datasets/SpectrumWorld/opendatalab-experimental-nmr-peaks}
}

License

This dataset is released under the MIT License.