m/z shift is now given in ppm
@@ -328,13 +328,13 @@ public class IsotopePeakScannerTask extends AbstractTask {
String average = "";
if(avgIntensity)
{
- average = " AvgIntensity: " + candidates.getAvgHeight(k) + " AvgRating: " + candidates.getAvgRating(k);
+ average = " AvgRating: " + candidates.getAvgRating(k);
}
//parent.setComment(parent.getComment() + " Intensity: " + getIntensityRatios(pattern));
addComment(parent, "Intensity ratios: " + getIntensityRatios(pattern) + " Identity: " + pattern.getDetailedPeakDescription(0));
- comChild = (parent.getID() + "-Parent ID" + " m/z-shift: " + round((child.getAverageMZ() - parent.getAverageMZ())
- - diff.get(k), 7) + " A(c)/A(p): " + round(child.getAverageHeight()/parent.getAverageHeight(),2)
+ comChild = (parent.getID() + "-Parent ID" + " m/z-shift(ppm): " + round(((child.getAverageMZ() - parent.getAverageMZ())
+ - diff.get(k))*1E6/child.getAverageMZ(), 4) + " A(c)/A(p): " + round(child.getAverageHeight()/parent.getAverageHeight(),2)
+ " Identity: " + pattern.getDetailedPeakDescription(k)
+ " Rating: " + round(candidates.get(k).getRating(), 7)
+ average);
