System and method for grouping precursor and fragment ions using selected ion chromatograms
AssigneeWaters Technologies Corporation
InventorsScott J. Geromanos, Jeffrey Cruz Silva, Guo-Zhong Li, Marc Victor Gorenstein
Life of this patent
Estimating the term…
Abstract
LC/MS data generated by an LC/MS system is analyzed to determine groupings of ions associated with originating molecules. Ions are grouped initially according to retention time, for example, using retention time or chromatographic peaks in mass chromatograms. After initial groupings are determined based on retention time, ion peak shapes are compared to determine whether ions should be excluded. Ions having peak shapes not matching other ions, or alternatively a reference peak shape, are excluded from the group.
Claims24
1-20. (canceled)
A method of LC/MS analysis of a complex sample, comprising:
- collecting LC/MS data using multiple alternating cycles of high-energy and low-energy fragmentation within a time scale of a chromatographic peak to obtain spectra from high-energy fragment ions and low-energy precursor ions associated with an originating molecule of the complex sample, wherein each of the ions of the spectra has a chromatographic retention time and a peak profile;
- and
- grouping precursor ions and fragment ions that derive from a common originating molecule in response to a correspondence in the chromatographic retention times and one or more characteristics of the peak profiles of the precursor ions and fragment ions.
A method of analyzing a complex sample, comprising:
- receiving spectra obtained from analyzing the complex sample, said analyzing including using multiple alternating cycles of high-energy and low-energy fragmentation within a time scale of a chromatographic peak to obtain the spectra from high-energy fragment ions and low-energy precursor ions associated with an originating molecule of the complex sample, wherein each of the ions of the spectra has a chromatographic retention time and a peak shape;
- and
- grouping precursor ions and fragment ions that derive from a common originating molecule in response to a correspondence in the chromatographic retention times and one or more characteristics of the peak shapes of the precursor ions and fragment ions.
A system comprising:
- a processor;
- and
- a memory including code stored therein that, when executed by the processor, performs processing that analyzes a complex sample, the processing comprising:
- collecting LC/MS data using multiple alternating cycles of high-energy and low-energy fragmentation within a time scale of a chromatographic peak to obtain spectra from high-energy fragment ions and low-energy precursor ions associated with an originating molecule of the complex sample, wherein each of the ions of the spectra has a chromatographic retention time and a peak profile;
- and
- grouping precursor ions and fragment ions that derive from a common originating molecule in response to a correspondence in the chromatographic retention times and one or more characteristics of the peak profiles of the precursor ions and fragment ions.
A system comprising:
- a processor;
- and
- a memory including code stored therein that, when executed by the processor, performs processing comprising:
- receiving spectra obtained from analyzing the complex sample, said analyzing including using multiple alternating cycles of high-energy and low-energy fragmentation within a time scale of a chromatographic peak to obtain the spectra from high-energy fragment ions and low-energy precursor ions associated with an originating molecule of the complex sample, wherein each of the ions of the spectra has a chromatographic retention time and a peak shape;
- and
- grouping precursor ions and fragment ions that derive from a common originating molecule in response to a correspondence in the chromatographic retention times and one or more characteristics of the peak shapes of the precursor ions and fragment ions.
Dependencies are inferred from the claim text.