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Update README.md

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@@ -83,23 +83,23 @@ winnow predict \
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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
84
  **Required columns for calibration:**
85
  - 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
92
+ - `precursor_charge` (int): charge of the precursor (from MS1)
93
 
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  - Beam predictions (*_beams.csv)
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+ - `spectrum_id` (string)
96
+ - `sequence` (string): ground truth peptide sequence from database search (optional)
97
+ - `preds` (string): top prediction, untokenised sequence
98
+ - `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