Compound identification using multiple spectra at different collision energies
Systems and methods are provided for compound identification using multiple spectra that are a function of a variable instrument parameter that affects the intensity of fragment ions. A plurality of acquired fragment ion spectra that are a function of a variable instrument parameter for at least one ion are received from a mass spectrometer using a processor. The at least one ion is identified by comparing rates of change of mass intensity, with respect to the variable instrument parameter, for acquired and known fragment ions using the processor. Specifically, one or more acquired rates of change calculated for acquired fragment ions from the plurality of acquired fragment ion spectra are compared with one or more known rates of change calculated for one or more stored fragment ions of one or more known compounds in a database of known compounds.
1. A system for compound identification using multiple spectra that are a function of a variable instrument parameter that affects the intensity of fragment ions, comprising:
a mass spectrometer that analyzes a sample and within each cycle of the mass spectrometer selects at least one ion and fragments the at least one ion using two or more values for a variable instrument parameter that affects the intensity of fragment ions, producing a plurality of acquired fragment ion spectra that are a function of the variable instrument parameter;
a database of known compounds that includes for each fragment ion of each known compound a plurality of fragment ion spectra that are a function of the variable instrument parameter; and
a processor in communication with the mass spectrometer and the database that
receives the plurality of acquired fragment ion spectra for the at least one ion from the mass spectrometer,
calculates one or more sample fragment ion rates of change of mass intensity, with respect to the variable instrument parameter, for one or more sample fragment ions from the plurality of acquired fragment ion spectra,
calculates one or more database fragment ion rates of change of mass intensity, with respect to the variable instrument parameter, for one or more database fragment ions of one or more known compounds in the database, and
compares the one or more sample fragment ion rates of change of mass intensity with the one or more database fragment ion rates of change of mass intensity to identify the at least one ion.
2. The system of claim 1 , wherein the mass spectrometer analyzes the sample using tandem mass spectrometry, or mass spectrometry/mass spectrometry (MS/MS).
3. The system of claim 1 , wherein the mass spectrometer analyzes the sample using mass spectrometry/mass spectrometry/mass spectrometry (MS 3 ).
4. The system of claim 1 , wherein the variable instrument parameter comprises collision energy (CE).
5. A method for compound identification using multiple spectra that are a function of a variable instrument parameter that affects the intensity of fragment ions, comprising:
receiving a plurality of acquired fragment ion spectra that are a function of a variable instrument parameter for at least one ion from a mass spectrometer using a processor, wherein the mass spectrometer analyzes a sample and within each cycle of the mass spectrometer selects the at least one ion and fragments the at least one ion using two or more values for the variable instrument parameter that affects the intensity of fragment ions, producing the plurality of acquired fragment ion spectra;
calculating one or more sample fragment ion rates of change of mass intensity, with respect to the variable instrument parameter, for one or more sample fragment ions from the plurality of acquired fragment ion spectra;
calculating one or more database fragment ion rates of change of mass intensity, with respect to the variable instrument parameter, for one or more database fragment ions of one or more known compounds in the database, wherein the database of known compounds includes for each fragment ion of each known compound a plurality of fragment ion spectra that are a function of the variable instrument parameter; and
comparing the one or more sample fragment ion rates of change of mass intensity with the one or more database fragment ion rates of change of mass intensity to identify the at least one ion using the processor.
6. The method of claim 5 , wherein the mass spectrometer analyzes the sample using tandem mass spectrometry, or mass spectrometry/mass spectrometry (MS/MS).
7. The method of claim 5 , wherein the mass spectrometer analyzes the sample using mass spectrometry/mass spectrometry/mass spectrometry (MS 3 ).
8. The method of claim 5 , wherein the variable instrument parameter comprises collision energy (CE).