Enhance Van Krevelen and DBE plots with all-class view#31
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robertyoung3 wants to merge 1 commit intoEMSL-Computing:masterfrom
Open
Enhance Van Krevelen and DBE plots with all-class view#31robertyoung3 wants to merge 1 commit intoEMSL-Computing:masterfrom
robertyoung3 wants to merge 1 commit intoEMSL-Computing:masterfrom
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Make classe parameter optional in plot_van_krevelen() and plot_dbe_vs_carbon_number(). When omitted, plots all assigned classes using existing atoms_ratio_all/carbon_number_all/dbe_all helper methods. New parameters: - log_abundance: log10 color scaling for high dynamic range data - alpha: configurable point transparency Also adds abundance-based z-ordering (higher values on top), colorbars, and grid lines. Fully backward-compatible. Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
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@robertyoung3; this seems pretty interesting - can you add some before/after examples (with code and figures) to the PR for easier review? Ideally using some of the test data shipped. This functionality would also be good to be integrated into one of the tests for CI/CD (see tests/ folder). |
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Summary
classeparameter optional inplot_van_krevelen()andplot_dbe_vs_carbon_number()— when omitted, plots all assigned classes using existingatoms_ratio_all/carbon_number_all/dbe_allhelper methodslog_abundanceparameter for log10 color scaling (useful for high dynamic range mass spec data)alphaparameter for configurable point transparencyplot_van_krevelen("O2")calls work unchangedTest plan
plot_van_krevelen("O2")still works (single class, backward compat)plot_van_krevelen()plots all assigned classesplot_van_krevelen(log_abundance=True)applies log10 scalingplot_dbe_vs_carbon_number()works with same parameter options🤖 Generated with Claude Code