Currently, isotopologues assumes m/z values in the input matrix to be increasingly ordered but does not check for that. It simply does not find any isotopes, even if they are present. This needs to be changed by either:
check if m/z values are ordered and throw an error if not
internally sort the m/z values, get isotope indices and convert them back to the original ordering.
jorainer
commented
9 months ago
Currently,
isotopologuesassumes m/z values in the input matrix to be increasingly ordered but does not check for that. It simply does not find any isotopes, even if they are present. This needs to be changed by either: