Self-calibration of mass spectra using robust statistical methods
AssigneePalo Alto Research Center Incorporated
InventorsDavid Goldberg, Marshall Bern
Life of this patent
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Abstract
The use of a robust statistical method for self-calibration of a measuring instrument, such as a mass spectrometer, is disclosed. The method involves the use of differences in mass and complementary pairs for example, to estimate calibration parameters. Self-calibration of various mass spectra is described. Related systems and computer-readable media are also described.
Claims28
A method for providing a recalibrated mass spectrum of a sample including a plurality of macromolecules, said method comprising:
- obtaining a mass spectrum of said plurality of macromolecules, said mass spectrum containing a plurality of peaks each of said plurality of peaks corresponding to a mass-to-charge ratio;
- selecting a plurality of predetermined molecules appropriate to said sample;
- creating a data set comprising a subset of said plurality of peaks wherein each peak of said subset of said plurality of peaks is assigned to one or more of said plurality of predetermined molecules;
- applying a robust statistical method to said data set to calculate at least one transformation parameter;
- transforming said mass spectrum by using said at least one transformation parameter to thereby provide said recalibrated mass spectrum.
A method for providing a recalibrated mass spectrum of a sample including a plurality of macromolecules, said method comprising:
- obtaining a mass spectrum of said plurality of macromolecules, said mass spectrum containing a plurality of peaks each of said plurality of peaks corresponding to a mass-to-charge ratio;
- selecting a plurality of predetermined molecules appropriate to said sample;
- creating a data set comprising a plurality of peak pairs from said plurality of peaks wherein each of said peak pairs is assigned to one of said plurality of predetermined molecules;
- applying a robust statistical method to said data set to calculate at least one transformation parameter;
- transforming said mass spectrum by using said at least one transformation parameter to thereby provide said recalibrated mass spectrum.
A system for providing a recalibrated mass spectrum of a sample including a plurality of macromolecules, the system comprising:
- a first storage device operative to maintain a mass spectrum, said mass spectrum containing a plurality of peaks each of said plurality of peaks corresponding to a mass-to-charge ratio;
- a second storage device operative to maintain computer-executable instructions including a computer program to (i) select a plurality of predetermined molecules appropriate to said sample, (ii) create a data set comprising a subset of said plurality of peaks wherein each peak of said subset of said plurality of peaks is assigned to one or more of said plurality of predetermined molecules, (iii) apply a robust statistical method to said data set to calculate at least one transformation parameter, and (iv) transform said mass spectrum by using said at least one transformation parameter to thereby provide said recalibrated mass spectrum;
- and
- a processor in communication with the first and second storage devices and operative to execute the computer program to thereby provide the recalibrated mass spectrum.
A system for providing a recalibrated mass spectrum of a sample including a plurality of macromolecules, the system comprising:
- a first storage device operative to maintain a mass spectrum including a plurality of peaks corresponding to a mass-to-charge ratio;
- a second storage device operative to maintain computer-executable instructions including a computer program to (i) select a plurality of predetermined molecules appropriate to said sample, (ii) create a data set comprising a plurality of peak pairs from said plurality of peaks wherein each of said peak pairs is assigned to one of said plurality of predetermined molecules, (iii) apply a robust statistical method to said data set to calculate at least one transformation parameter, and (iv) transform said mass spectrum by using said at least one transformation parameter to thereby provide said recalibrated mass spectrum;
- and
- a processor in communication with the first and second storage devices and operative to run the computer program to thereby provide the recalibrated mass spectrum.
A computer-readable medium having computer-executable instructions for performing a method comprising:
- obtaining a mass spectrum of a plurality of macromolecules, said mass spectrum containing a plurality of peaks each of said plurality of peaks corresponding to a mass-to-charge ratio;
- selecting a plurality of predetermined molecules appropriate to said sample;
- creating a data set comprising a subset of said plurality of peaks wherein each peak of said subset of said plurality of peaks is assigned to one or more of said plurality of predetermined molecules;
- applying a robust statistical method to said data set to calculate at least one transformation parameter;
- transforming said mass spectrum by using said at least one transformation parameter to thereby provide said recalibrated mass spectrum.
A computer-readable medium having computer-executable instructions for performing a method comprising:
- obtaining a mass spectrum of a plurality of macromolecules, said mass spectrum containing a plurality of peaks each of said plurality of peaks corresponding to a mass-to-charge ratio;
- selecting a plurality of predetermined molecules appropriate to said sample;
- creating a data set comprising a plurality of peak pairs from said plurality of peaks wherein each of said peak pairs is assigned to one of said plurality of predetermined molecules;
- applying a robust statistical method to said data set to calculate at least one transformation parameter;
- transforming said mass spectrum by using said at least one transformation parameter to thereby provide said recalibrated mass spectrum.
Dependencies are inferred from the claim text.