Effective use of multiple charge states

A method for identifying neutral mass values of at least one molecule in mass spectrometry (MS), comprising:

• receiving a range of N sequential charge states using the processor;
• creating a copy of a mass-to-charge ratio (m/z) mass spectrum for each of the N charge states using the processor, producing N m/z spectra, wherein the mass spectrum is produced by a mass spectrometer that selects an m/z range of ions of an ion beam and mass analyzes the m/z range and wherein the ion beam is produced by an ion source device that ionizes at least one molecule of a sample;
• converting each spectrum of the N spectra to a neutral mass mass spectrum using a different charge state of the N charge states using the processor, producing N neutral mass mass spectra;
• aligning the N neutral mass mass spectra by neutral mass using the processor;
• and
• when two or more spectra of the N neutral mass mass spectra corresponding to two or more different and sequential charge states include a neutral mass peak above a predetermined intensity threshold at a neutral mass value within a predetermined neutral mass tolerance, identifying the neutral mass value as a neutral mass of the at least one molecule using the processor.

A computer program product, comprising a non-transitory and tangible computer-readable storage medium whose contents include a program with instructions being executed on a processor to perform a method for identifying neutral mass values of at least one molecule in mass spectrometry (MS), the method comprising:

• providing a system, wherein the system comprises one or more distinct software modules, and wherein the distinct software modules comprise a control module and an analysis module;
• instructing an ion source device to ionize at least one molecule of a sample using the control module, producing an ion beam;
• instructing a mass spectrometer that selects a mass-to-charge ratio (m/z) range of ions of the ion beam and mass analyzes the m/z range using the control module, producing a mass spectrum;
• and
• receiving a range of N sequential charge states using the analysis module;
• creating a copy of the mass spectrum for each of the N charge states using the analysis module, producing N m/z spectra;
• converting each spectrum of the N spectra to a neutral mass mass spectrum using a different charge state of the N charge states using the analysis module, producing N neutral mass mass spectra;
• aligning the N neutral mass mass spectra by neutral mass using the analysis module;
• and
• when two or more spectra of the N neutral mass mass spectra corresponding to two or more different and sequential charge states include a neutral mass peak above a predetermined intensity threshold at a neutral mass value within a predetermined neutral mass tolerance, identifying the neutral mass value as a neutral mass of the at least one molecule using the analysis module.