diff --git a/.gitignore b/.gitignore index ae05cdb..e7d00bc 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,6 @@ /venv/ /.idea/ /test_pypi_token.txt +ms_reader/__pycache__/ +ms_reader.egg-info/ +tests/__pycache__/ \ No newline at end of file diff --git a/CHANGELOG.md b/CHANGELOG.md index 08d459c..879e6fd 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,13 @@ # Changelog +## [1.9.0] - 2026-05-27 + +### Addition + +Added a "R Squared" column in the calibration tab of the output file, taken directly from the Skyline input file. + +# Changelog + ## [1.8.1] - 2026-02-02 ### Changed diff --git a/ms_reader/__init__.py b/ms_reader/__init__.py index 2d986fc..0a0a43a 100644 --- a/ms_reader/__init__.py +++ b/ms_reader/__init__.py @@ -1 +1 @@ -__version__ = "1.8.1" +__version__ = "1.9.0" diff --git a/ms_reader/extract.py b/ms_reader/extract.py index af083f9..9b0e296 100644 --- a/ms_reader/extract.py +++ b/ms_reader/extract.py @@ -65,7 +65,7 @@ def __init__(self, data, calrep=None, metadata=None, met_class="CM"): columns = [ "Compound", "Sample_Name", "Area", "Response Ratio", "Sample Type", "Calculated Amt", "Theoretical Amt", - "Excluded", "%Diff" + "Excluded", "%Diff", "R Squared" ] self.data = self.data[columns].copy() self._replace_nf() @@ -379,6 +379,7 @@ def _generate_minmax_calib(self): {"min": "LLOQ", "max": "ULOQ"}, axis=1 ) + min_max_calib["R Squared"] = self.calib_data.groupby("Compound")["R Squared"].first() self.calib_data = min_max_calib self.excel_tables.append( ("Calibration", self.calib_data)