A computer program to aid the sequencing of peptides in collision-activated decomposition experiments.

A computer program named MSEQ, based on graph theory has been implemented to aid the sequencing of peptides from collision-activated decomposition (CAD) spectra. Input data required by this program are: the molecular weight of the peptide, the list of the masses of the daughter ions and the masses of the N- and C-terminal groups. The output comprises a list of the most likely sequences with their respective scores and the assignments of the daughter ions. A set of probabilities for each fragment ion was computed from hundreds of CAD spectra obtained from our mass spectrometer. To date many peptides have been sequenced in our laboratory with the help of this program, and in most of them the real sequence ranks among the five top sequences. The program is able to differentiate isobaric amino acids such as leucine and isoleucine when the side-chain fragmentation appears in the spectrum. A criterion is used to discard those sequences that match the spectrum poorly from the earliest steps. The program is fast and consumes no memory.