Added some new ions to enum IonizationType
@@ -21,13 +21,22 @@ package net.sf.mzmine.datamodel;
public enum IonizationType {
NO_IONIZATION("No ionization", "", 0, PolarityType.NEUTRAL), //
+ POSITIVE("[M]+", "+", -0.00054857990946, PolarityType.POSITIVE), //
+ NEGATIVE("[M]-", "-", 0.00054857990946, PolarityType.NEGATIVE), //
POSITIVE_HYDROGEN("[M+H]+", "H", 1.00728, PolarityType.POSITIVE), //
NEGATIVE_HYDROGEN("[M-H]-", "H-1", -1.00728, PolarityType.NEGATIVE), //
POTASSIUM("[M+K]+", "K", 38.96316, PolarityType.POSITIVE), //
SODIUM("[M+Na]+", "Na", 22.98922, PolarityType.POSITIVE), //
+ LITHIUM("[M+Li]+", "Li", 7.01546, PolarityType.POSITIVE), //
AMMONIUM("[M+NH4]+", "NH4", 18.03383, PolarityType.POSITIVE), //
CARBONATE("[M+CO3]-", "CO3", 59.98529, PolarityType.NEGATIVE), //
- PHOSPHATE("[M+H2PO4]-", "H2PO4", 96.96962, PolarityType.NEGATIVE);
+ PHOSPHATE("[M+H2PO4]-", "H2PO4", 96.96962, PolarityType.NEGATIVE), //
+ FORMATE("[M+HCOO]-", "HCOO", 44.998201, PolarityType.NEGATIVE), //
+ ACETATE("[M+CH3COO]-", "CH3COO", 59.013851, PolarityType.NEGATIVE), //
+ TRIFLUORACETATE("[M+CF3COO]-", "CF3COO", 112.985586, PolarityType.NEGATIVE), //
+ CHLORIDE("[M+Cl]-", "Cl", 34.969402, PolarityType.NEGATIVE), //
+ BROMIDE("[M+Br]-", "Br", 78.918885, PolarityType.NEGATIVE); //
+
private final String name, adductFormula;
private final PolarityType polarity;
@@ -53,6 +62,7 @@ public enum IonizationType {
return polarity;
}
+ @Override
public String toString() {
return name;
}
