From 6168b5fe90803f0f2381b217d0c9b749a05cf9b9 Mon Sep 17 00:00:00 2001 From: "Robert B. Young" Date: Tue, 3 Mar 2026 11:25:39 +1030 Subject: [PATCH] Fix Kendrick base consistency between MSPeak and MolecularFormula --- corems/molecular_formula/factory/MolecularFormulaFactory.py | 4 +++- corems/ms_peak/factory/MSPeakClasses.py | 4 ++++ 2 files changed, 7 insertions(+), 1 deletion(-) diff --git a/corems/molecular_formula/factory/MolecularFormulaFactory.py b/corems/molecular_formula/factory/MolecularFormulaFactory.py index d1c92677..e871e02c 100644 --- a/corems/molecular_formula/factory/MolecularFormulaFactory.py +++ b/corems/molecular_formula/factory/MolecularFormulaFactory.py @@ -136,7 +136,9 @@ def __init__( self._mspeak_parent._ms_parent.mspeaks_settings.kendrick_base ) else: - kendrick_dict_base = {"C": 1, "H": 2} + from corems.encapsulation.factory.parameters import MSParameters + + kendrick_dict_base = MSParameters.ms_peak.kendrick_base self._kmd, self._kendrick_mass, self._nominal_km = self._calc_kmd( kendrick_dict_base ) diff --git a/corems/ms_peak/factory/MSPeakClasses.py b/corems/ms_peak/factory/MSPeakClasses.py index 0b37acaf..06892f49 100644 --- a/corems/ms_peak/factory/MSPeakClasses.py +++ b/corems/ms_peak/factory/MSPeakClasses.py @@ -139,6 +139,10 @@ def change_kendrick_base(self, kendrick_dict_base): kendrick_dict_base ) + # Also update all associated molecular formulas + for mf in self.molecular_formulas: + mf._kmd, mf._kendrick_mass, mf._nominal_km = mf._calc_kmd(kendrick_dict_base) + def add_molecular_formula(self, molecular_formula_obj): """Adds a molecular formula to the peak.