Skip to content

Bump to v1.9.0 #85

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
rkouakou06 wants to merge 3 commits into
base: master
Choose a base branch
from
Open

Bump to v1.9.0 #85

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
5b233c9
Add "R Squared" column to calibration data
May 27, 2026
c2382b8
Add ms_reader cache and egg-info directories to .gitignore
May 27, 2026
6a23cd5
Update version to 1.9.0 and add changelog entry for "R Squared" colum…
May 27, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
3 changes: 3 additions & 0 deletions .gitignore
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,3 +1,6 @@
/venv/
/.idea/
/test_pypi_token.txt
ms_reader/__pycache__/
ms_reader.egg-info/
tests/__pycache__/
8 changes: 8 additions & 0 deletions CHANGELOG.md
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -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
Expand Down
2 changes: 1 addition & 1 deletion ms_reader/__init__.py
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1 +1 @@
__version__ = "1.8.1"
__version__ = "1.9.0"
3 changes: 2 additions & 1 deletion ms_reader/extract.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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()
Expand Down Expand Up @@ -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)
Expand Down
Loading