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README.md

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-license: cc-by-nc-4.0
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+license: cc-by-nc-4.0
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+---
+
+## Pep2Prob
+
+Pep2Prob is a comprehensive dataset designed to predict peptide-specific fragment ion probability in tandem mass spectrometry (MS/MS) based proteomics studies. 
+This dataset addresses the limitations of conventional global statistical approaches by enabling the development of models that can predict fragmentation probabilities based on peptide sequence context.
+
+The dataset provides:
+
+- Fragment ion probability statistics for 608,780 unique peptide precursors from over 183 million high-resolution HCD spectr
+- Diverse representation of precursors with varying lengths (7-40), charge states (1-8)
+- High-quality annotations derived from validated peptide assignments
+- Comprehensive coverage of at most 235 fragment ion per precursor
+
+## Dataset Structure
+The dataset is organized as follows:
+
+- `pep2prob_dataset.csv`: The main dataset file containing fragment ion probability statistics derived from over 183 million high-resolution HCD MS/MS spectra, comprising 608,780 unique peptide precursors.
+- `X_columns.csv`: Metadata file describing the input features available for each peptide-fragment pair, which may include peptide sequence information, amino acid properties, fragment ion types, and other relevant physicochemical features.
+- `Y_columns.csv`: Metadata file describing the target variables, specifically the probability values for different fragment ion types.
+- `train_test_split_set_1\` through `train_test_split_set_5\`: Five pre-defined data splits for cross-validation, enabling consistent and reproducible model training and evaluation. Each split contains training and testing indices to facilitate standardized benchmarking of prediction models.
+
+## Applications
+This dataset enables:
+
+- Development of peptide-specific fragment ion probability prediction models
+- Benchmarking of machine learning approaches of increasing complexity
+- Improvement of peptide identification algorithms in proteomics
+- Exploration of the relationship between peptide sequence context and fragmentation behavior

data/pep2prob_dataset.parquet

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