Method, apparatus, and program product for quickly selecting complex molecules from a data base of molecules

摘要

The disclosed technology relates to the analysis of dissociation spectrum data that includes spectral peaks that represent fragments of a parent ion. The parent ion includes molecular subunits that are connected at cleavage sites. The technology accesses the dissociation spectrum data and determines a reference mass of one of the fragments where at least one of the molecular subunits in the fragment is unknown. The technology also selects a candidate parent ion description from a database of molecule descriptions where a computed ion mass of the candidate parent ion description matches the reference mass and scores the candidate parent ion description.