Protein Adduct Stoichiometry Prediction

Note: all files must be excel spreadsheets ('.csv' or '.xlsx')

Choose file for deconvoluted mass spectrum of adducted protein sample

Choose file for compound description and constraints

Choose file for standard adduct description and constraints (or do not upload and use default)

Peak Search

Mass tolerance:
Minimum peak height:
Minimum mass difference between two protein adducts:
Re-calibration of mass spectrum:
Return all peaks detected (even those without any feasible species):

Feasible Set

Maximum unique standard adducts:
Coordination number of metal:
Minimum number of proteins: (for when there are multiple proteins)
Maximum number of proteins: (for when there are multiple proteins)
Isotope pattern generation method: Note that the coarse method currently will not work correctly due to a bug in the PyOpenMS Python library. This is a known issue that will be fixed by the next version.