Feature selection in mass spectral data
AssigneeAgilent Technologies, Inc.
InventorXiangdong Don Li
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Abstract
The present invention provides, inter alia, methods of analyzing mass spectral data. In some embodiments, the methods can be used for differential profiling of samples, such as comparing a sample comprising a compound and a sample comprising metabolites of the same compound. The methods can also be used to identify and isolate biomarkers. Systems for performing the methods, as well as computer-readable media for performing the methods, are also described.
Claims20
A method of analyzing mass spectral data obtained from a sample, comprising:
- dividing the mass spectral data into feature groups, wherein each of said feature groups relates to a compound;
- and
- filtering the data based on properties selected from the group consisting of retention time, mass, isotope pattern, charge state, abundance, mass defect, and number of ions.
A method for differential profiling multiple sets of mass spectral data, wherein each set of the mass spectral data is obtained from a distinct sample, the method comprising:
- (a) dividing the mass spectral data from each sample into feature groups, each feature group relating to a compound, wherein said dividing is performed based on retention time, mass to charge ratio, and optionally at least one property selected from the group consisting of isotope clustering, mass, adduct formation, dimer formation, and trimer formation;
- and
- (b) comparing the results of step (a) from different samples to identify compounds that are present in different amounts between or among the samples.
Dependencies are inferred from the claim text.