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README.md
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## Inputs and outputs
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**Required columns for calibration:**
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- Spectrum data (*.parquet)
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- spectrum_id (string): unique spectrum identifier
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- sequence (string): ground truth peptide sequence from database search (optional)
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- retention_time (float): retention time (seconds)
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- precursor_mass (float): mass of the precursor ion (from MS1)
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- mz_array (list[float]): mass-to-charge values of the MS2 spectrum
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- intensity_array (list[float]): intensity values of the MS2 spectrum
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- precursor_charge (int): charge of the precursor (from MS1)
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- Beam predictions (*_beams.csv)
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- spectrum_id (string)
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- sequence (string): ground truth peptide sequence from database search (optional)
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- preds (string): top prediction, untokenised sequence
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- preds_tokenised (string): comma‐separated tokens for the top prediction
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- log_probs (float): top prediction log probability
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- preds_beam_k (string): untokenised sequence for beam k (k≥0)
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- log_probs_beam_k (float)
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- token_log_probs_k (string/list-encoded): per-token log probabilities for beam k
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**Output columns (added by Winnow's calibrator on `predict`):**
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- `calibrated_confidence`: calibrated probability
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## Inputs and outputs
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| 84 |
**Required columns for calibration:**
|
| 85 |
- Spectrum data (*.parquet)
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| 86 |
+
- `spectrum_id` (string): unique spectrum identifier
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| 87 |
+
- `sequence` (string): ground truth peptide sequence from database search (optional)
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| 88 |
+
- `retention_time` (float): retention time (seconds)
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| 89 |
+
- `precursor_mass` (float): mass of the precursor ion (from MS1)
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| 90 |
+
- `mz_array` (list[float]): mass-to-charge values of the MS2 spectrum
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| 91 |
+
- `intensity_array` (list[float]): intensity values of the MS2 spectrum
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| 92 |
+
- `precursor_charge` (int): charge of the precursor (from MS1)
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| 93 |
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| 94 |
- Beam predictions (*_beams.csv)
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| 95 |
+
- `spectrum_id` (string)
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| 96 |
+
- `sequence` (string): ground truth peptide sequence from database search (optional)
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| 97 |
+
- `preds` (string): top prediction, untokenised sequence
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| 98 |
+
- `preds_tokenised` (string): comma‐separated tokens for the top prediction
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| 99 |
+
- `log_probs` (float): top prediction log probability
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+
- `preds_beam_k` (string): untokenised sequence for beam k (k≥0)
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+
- `log_probs_beam_k` (float)
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+
- `token_log_probs_k` (string/list-encoded): per-token log probabilities for beam k
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| 103 |
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**Output columns (added by Winnow's calibrator on `predict`):**
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| 105 |
- `calibrated_confidence`: calibrated probability
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