Release v0.4.5

[straussmaximilian]

What's Changed

Revision of how fractions are handled

• This should improve performance on fractionated samples Fraction Support #424 Possibility to inactivate fractions missing #389
• Scoring was adapted. For fractionated samples each raw file is scored individually.
• In the GUI there are now two additional columns: Sample_group and Fraction: All files with the same Sample_group will be quanted together. Fraction is meant to be enumerated for fractionated samples and is used for the delayed normalization step.

Acceleration

• @hugokitano made their first contribution in delayed normalization: vectorizing loss function with numpy #412
• This is a speedup for the delayed normalization. Thanks!

Misc

• The version performance is updated and shows results from version 4.
• Automated test now include fractionated samples and matching.

Package Updates

Several Python packages have been updated:

• Bump addressable from 2.7.0 to 2.8.0 in /docs by @dependabot in Bump addressable from 2.7.0 to 2.8.0 in /docs #269
• Bump matplotlib from 3.3.3 to 3.5.1 by @dependabot in Bump matplotlib from 3.3.3 to 3.5.1 #376
• Bump scikit-learn from 0.24.2 to 1.0.2 by @dependabot in Bump scikit-learn from 0.24.2 to 1.0.2 #380
• Bump h5py from 3.4.0 to 3.6.0 by @dependabot in Bump h5py from 3.4.0 to 3.6.0 #384
• Bump pyinstaller from 4.2 to 4.10 by @dependabot in Bump pyinstaller from 4.2 to 4.10 #415
• Bump pyteomics from 4.4.2 to 4.5.3 by @dependabot in Bump pyteomics from 4.4.2 to 4.5.3 #416
• Bump pandas from 1.3.4 to 1.4.2 by @dependabot in Bump pandas from 1.3.4 to 1.4.2 #411
• Bump sqlalchemy from 1.4.23 to 1.4.35 by @dependabot in Bump sqlalchemy from 1.4.23 to 1.4.35 #413
• Bump streamlit-aggrid from 0.2.2.post4 to 0.2.3.post2 by @dependabot in Bump streamlit-aggrid from 0.2.2.post4 to 0.2.3.post2 #417
• Bump pyyaml from 5.4.1 to 6.0 by @dependabot in Bump pyyaml from 5.4.1 to 6.0 #418
• Bump tqdm from 4.56.0 to 4.64.0 by @dependabot in Bump tqdm from 4.56.0 to 4.64.0 #419
• Bump scipy from 1.7.1 to 1.8.0 by @dependabot in Bump scipy from 1.7.1 to 1.8.0 #421
• Bump networkx from 2.6.3 to 2.8 by @dependabot in Bump networkx from 2.6.3 to 2.8 #422
• Bump pyinstaller from 4.10 to 5.0 by @dependabot in Bump pyinstaller from 4.10 to 5.0 #420

Full Changelog: 0.4.4...v0.4.5

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This discussion was created from the release Release v0.4.5.