Compound identification using a mass spectrum

A computer program product, comprising a non-transitory tangible computer-readable storage medium whose contents cause a processor to perform a method for identifying a library mass spectrum of a known compound that matches a measured mass spectrum, the method comprising:

• providing a system, wherein the system comprises one or more distinct software modules, and wherein the distinct software modules comprise an input module and an analysis module;
• receiving a measured mass spectrum and additional intensity data of a compound using the input module;
• identifying a set of mass spectra of known compounds matching the measured spectrum using a first score and calculating a group of related peaks of the measured spectrum using the analysis module;
• for each spectrum of the set, recalculating the group using the additional data and comparing peaks of the group to the measured spectrum using a second score using the analysis module;
• and
• identifying at least one spectrum of the set with the highest second score as a match using the analysis module.

A system for identifying a library mass spectrum of a known compound that matches a measured mass spectrum, comprising:

• a processor that
• receives a measured mass spectrum and additional intensity data of a compound;
• identifies a set of mass spectra of known compounds matching the measured spectrum using a first score and calculates a group of related peaks of the measured spectrum;
• for each spectrum of the set, recalculates the group using the additional data and compares peaks of the group to the measured spectrum using a second score;
• and
• identifies at least one spectrum of the set with the highest second score as a match.