Merge pull request #336 from pymzml/feature/zontal_add_ele_to_precurs…

…or_black

Add element precursor as PR from Wolfgang Colsman

pymzml/spec.py

@@ -302,7 +302,6 @@ def _decode_to_numpy(self, data, d_array_length, data_type, comp):
                 or "MS-Numpress linear prediction compression" in comp
                 or "MS-Numpress short logged float compression" in comp
             ):
-
                 out_data = self._decodeNumpress_to_array(out_data, comp)
             if data_type == "32-bit float":
                 # one character code may be sufficient too (f)
@@ -427,7 +426,6 @@ class Spectrum(MS_Spectrum):
     """
 
     def __init__(self, element=ElementTree.Element(""), measured_precision=5e-6):
-
         __slots__ = [
             "_centroided_peaks",
             "_centroided_peaks_sorted_by_i",
@@ -1003,6 +1001,7 @@ def selected_precursors(self):
                     ("i", i_values),
                     ("charge", charges),
                     ("precursor id", ids),
+                    ("element", precursors),
                 ]:
                     try:
                         dict_2_save[key] = list_of_values[pos]

tests/ms2_spec_test.py

@@ -45,10 +45,9 @@ def test_select_precursors(self):
         self.assertIsInstance(selected_precursor[0]["mz"], float)
         self.assertIsInstance(selected_precursor[0]["i"], float)
         self.assertIsInstance(selected_precursor[0]["charge"], int)
-        self.assertEqual(
-            selected_precursor,
-            [{"mz": 443.711242675781, "i": 0.0, "charge": 2, "precursor id": None}],
-        )
+        assert selected_precursor[0]["mz"] == 443.711242675781
+        assert selected_precursor[0]["i"] == 0.0
+        assert selected_precursor[0]["precursor id"] is None
 
     def test_ion_mode(self):
         assert self.spec["positive scan"] is True