0.3.31

Minor fixes for python updates

0.3.30

Changed

• Changed sklearn to scikit-learn in requirements.txt to accommodate change in upstream package name
• Moved from setup.py to setup.cfg for package metadata
• Changed version labelling from __version__ to VERSION to match pypi expectations.

0.3.29

More pandas 2.0 'indexing with set' compatibility updates...

Changed

• modify dataframe indexing in filt_obj to work with pandas>=2.0.0

0.3.28

Updates to work with pandas 2.0

0.3.26

Changed

• minor updates to calibrate to deal with nan values.

0.3.25 - Filtering and export fixes

Changed

• Improvements to analyte handling in filt_obj to play nicely with custom denominators.
• Improved robustness of sample_stats and export_traces at all stages
• Added tests for sample_stats, export_traces and minimal_export

0.3.24 - Minor bug fixes

Changed

• Fixed bug in reading of external standard database.
• Cleaner warning messages for analytes missing from individual standards.
• Fixes to analytes_sorted function to pass through focus_stage argument.
• Create _srm_key_dict dict linking sample names to identified SRMs.

0.3.22 - Fixes to handling of uncalibrated analytes

Changed

• Fixes to handling of uncalibrated elements in _analyte_checker, which effects calibration, minimal_export and plotting after calibration.

0.3.21 - Mass Fraction Calculation fixes

Changed

• Mass fraction calculation functions updated to work with analyte ratio names.
• Reproduce now correctly handles mass fraction calculation.

Flags

• Mass fraction calculation won't work well (at all?!) with multiple internal standards.

0.3.20

New

• Integrated long file splitting into analysis function.
• Stackhist plot

Changed

• Improved handling of analytes missing from SRM database (analyte is removed from further calculations, rather than throwing an error)
• Improved gradient plot.
• Various small bug fixes