Add Cysteine Carbamidomethylation for predicted spectra

wenbostar · Dec 17, 2023 · e708555 · e708555
1 parent 8b4317e
commit e708555
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Showing 2 changed files with 11 additions and 6 deletions.
diff --git a/.idea/workspace.xml b/.idea/workspace.xml
diff --git a/src/main/java/PDVGUI/gui/utils/ImportPredictedDialog.java b/src/main/java/PDVGUI/gui/utils/ImportPredictedDialog.java
@@ -187,12 +187,17 @@ private String getModificationString(String originalMod) {
         String modificationString = "";
 
         if (modelListComboBox.getSelectedIndex() == 0 || modelListComboBox.getSelectedIndex() == 7) {
+            if (originalMod.contains("of C")){
+                if (Math.abs(ptmFactory.getPTM(originalMod).getMass() -57.021464) < 0.01) {
+                    modificationString = "[UNIMOD:4]";
+                }
+            }
             if (originalMod.contains("of M")){
-                if (Math.abs(ptmFactory.getPTM(originalMod).getMass() -15.994915) < 0.001) {
+                if (Math.abs(ptmFactory.getPTM(originalMod).getMass() -15.994915) < 0.01) {
                     modificationString = "[UNIMOD:35]";
                 }
             } if (originalMod.contains("of S") || originalMod.contains("of T") || originalMod.contains("of Y") || originalMod.contains("of STY")) {
-                if (Math.abs(ptmFactory.getPTM(originalMod).getMass() -79.966331) < 0.001) {
+                if (Math.abs(ptmFactory.getPTM(originalMod).getMass() -79.966331) < 0.01) {
                     modificationString = "[UNIMOD:21]";
                 }
             }