cremerlab / hplc-py

A Python utility for the processing and quantification of chromatography data
https://cremerlab.github.io/hplc-py/
GNU General Public License v3.0
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Measure of reconstruction #4

Closed gchure closed 1 year ago

gchure commented 1 year ago

Added a metric that quantifies how well the chromatogram, peak windows, and interpeak windows are reconstructed by the inferred mixture. This now adds an attribute scores which is a pandas DataFrame of the peaks, their start and end points, and qualification metrics.

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 90.62% and project coverage change: +7.00% :tada:

Comparison is base (68b1de9) 66.93% compared to head (7959fb2) 73.93%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #4 +/- ## ========================================== + Coverage 66.93% 73.93% +7.00% ========================================== Files 4 4 Lines 378 518 +140 ========================================== + Hits 253 383 +130 - Misses 125 135 +10 ``` | [Files Changed](https://app.codecov.io/gh/cremerlab/hplc-py/pull/4?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cremerlab) | Coverage Δ | | |---|---|---| | [hplc/quant.py](https://app.codecov.io/gh/cremerlab/hplc-py/pull/4?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cremerlab#diff-aHBsYy9xdWFudC5weQ==) | `73.33% <89.86%> (+8.26%)` | :arrow_up: | | [tests/test\_chromatogram.py](https://app.codecov.io/gh/cremerlab/hplc-py/pull/4?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cremerlab#diff-dGVzdHMvdGVzdF9jaHJvbWF0b2dyYW0ucHk=) | `100.00% <100.00%> (ø)` | |

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