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Commit e38fed9d authored by Olivier Langella's avatar Olivier Langella
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using the real C12 C13 mass difference to compute isotope masses

parent 8a764407
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......@@ -47,6 +47,10 @@ public class Utils {
*/
public static double mhelectron = (double) 1.007825035;
public static double mDeltaC12C13 = (double) 1.0033548378;
public static double mneutron = (double) 1.0086655;
public static double onemillion = (double) 1000000;
static private String getPappsoGroupingId(Integer num) {
......
......@@ -28,7 +28,7 @@ public class calculation_peptide_mh_deviation extends calculation_base_peptide {
double diff = pep.get_mhplus_theo() - pep.get_mhplus_obser();
if (is_ppm) {
while (diff < -0.5) {
diff = diff + (double) Utils.mhelectron;
diff = diff + (double) Utils.mDeltaC12C13;
}
diff = (diff / pep.get_mhplus_theo()) * Utils.onemillion;
}
......
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