massxpert is a program used to model polymer chemistries (like proteins or saccharides, for example) and use the models to simulat chemical reactions and mass spectral data obtained on the reaction products.
The process can be summarized thusly:
- Define a brand new polymer chemistry (for example, protein, shipped with the package);
- Edit a polymer sequence (in this example, a protein sequence);
- Start performing chemical simulations, like protein digestion and gather all the mass data related to the obtained peptides;
- Then select a peptide and perform a gas phase fragmentation; collect the mass data corresponding to all the fragments theoretically expected.