Patent ID: 8344315

Claim:
A process for finding the accurate masses of subfragments of an unknown compound comprising: a mass spectrometer capable of generating accurate-mass fragmentation data, a data processing means for determining the 0 th , 1 st , and 2 nd order mass differences of the fragment masses, a data processing means for eliminating 0 th , 1 st , and 2 nd order mass differences that have masses that are not within a MaxDefect window of masses found in a list of plausible masses, a data processing means for sorting remaining 0 th , 1 st , and 2 nd order mass differences in numerical order, a data processing means for replacing the remaining 0 th , 1 st , and 2 nd order mass differences that are within a MaxDefect window of other remaining 0 th , 1 st , and 2 nd order mass differences with the average mass of these mass differences, a data processing means for finding partitions that can be obtained using the averaged mass differences, a data processing means for checking the subsums of these partitions, in all combinations, against the fragment masses obtained on a mass spectrometer, ignoring linked partitions, and determining a score for the remaining partitions, whereby accurate masses of subfragments can be obtained more rapidly from accurate-mass fragmentation data.