Upload README.md with huggingface_hub

README.md

@@ -0,0 +1,103 @@
+---
+license: mit
+task_categories:
+- other
+language:
+- en
+tags:
+- chemistry
+- nmr
+- spectroscopy
+- experimental
+- molecular-formula
+- smiles
+size_categories:
+- 100K<n<1M
+---
+
+# 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
+
+```python
+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. Extracted NMR peak sequences from parsed chemical shift data
+2. Calculated molecular formulas from SMILES using RDKit
+3. Formatted peak sequences to 2 decimal places
+4. Added source identifier for data provenance
+
+### Citation
+
+If you use this dataset, please cite:
+
+```bibtex
+@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.
+