`msmu.tl.compute_precursor_isolation_purity_from_mzml`

Calculate precursor isolation purity for MS2 scans in local mzML files.

Parameters:

Name	Type	Description	Default
`mzml_paths`	`str \| Path \| list`	One local mzML path or a list of paths; files must exist.	required
`tolerance`	`float`	Mass tolerance for matching precursor isotopes; default `20`.	`20.0`
`unit_ppm`	`bool`	`True` interprets tolerance in ppm; `False` uses absolute mass tolerance (Da).	`True`

Returns:

Type	Description
`PurityResult`	A `PurityResult` object, not a `DataFrame`. `.to_df()` returns columns `purity`, `scan_num`, and `filename`; `.hist()` and `.box()` return `plotly` figures.

Notes

Requires pyopenms (Röst et al., 2014) at execution time. Input files are read, not modified. To attach results to PSM data, use compute_precursor_isolation_purity.

Examples:

import msmu as mm
result = mm.tl.compute_precursor_isolation_purity_from_mzml("sample.mzML")
table = result.to_df()
fig = result.hist()
fig.show()

References

Röst, H. L., Schmitt, U., Aebersold, R., and Malmström, L. pyOpenMS: a Python-based interface to the OpenMS mass-spectrometry algorithm library. Proteomics 14(1), 74–77 (2014). https://doi.org/10.1002/pmic.201300246.