export all candidate formulas for mz peak

EMSL-Computing / CoreMS

CoreMS is a comprehensive mass spectrometry software framework

BSD 2-Clause "Simplified" License

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export all candidate formulas for mz peak #18

Closed deweycw closed 3 months ago

deweycw commented 3 months ago

It would be great to have the option to export all candidate formulas for an m/z peak. This would help with gap-filling formulas across multiple samples within a dataset.

kheal commented 3 months ago

This should be the behavior if the output_score_method on the MolecularFormulaSearchSettings is set to "All Candidates" (default). Note that the add_match_dict_data method on the HighResMassSpecExport acts on the output_score_method parameter, not the score_method. If you're seeing this behavior, could you provide an example?

deweycw commented 3 months ago

Got it. Setting output_score_method to "All Candidates" works fine. Thanks!