Merge branch '190_isotope_input_fix' into 'master'

corilo · corilo · commit 6791b0c97c87 · 2024-12-17T16:09:58.000Z
Fix input of isotopologues at low abundance

Closes #190

See merge request mass-spectrometry/corems!149
diff --git a/corems/mass_spectrum/input/massList.py b/corems/mass_spectrum/input/massList.py
@@ -175,7 +175,7 @@ def add_molecular_formula(self, mass_spec_obj, dataframe):
                     # Next, generate isotopologues from the parent
                     isos = list(
                         mono_mfobj.isotopologues(
-                            min_abundance=mass_spec_obj[df_index].abundance * 0.001,
+                            min_abundance=mass_spec_obj.abundance.min()*0.01,
                             current_mono_abundance=mass_spec_obj[mono_index].abundance,
                             dynamic_range=mass_spec_obj.dynamic_range,
                         )

Original file line number	Diff line number	Diff line change
`@@ -175,7 +175,7 @@ def add_molecular_formula(self, mass_spec_obj, dataframe):`
`175`	`175`	`# Next, generate isotopologues from the parent`
`176`	`176`	`isos = list(`
`177`	`177`	`mono_mfobj.isotopologues(`
`178`		`- min_abundance=mass_spec_obj[df_index].abundance * 0.001,`
	`178`	`+ min_abundance=mass_spec_obj.abundance.min()*0.01,`
`179`	`179`	`current_mono_abundance=mass_spec_obj[mono_index].abundance,`
`180`	`180`	`dynamic_range=mass_spec_obj.dynamic_range,`
`181`	`181`	`)`