Method and apparatus for modeling mass spectrometer lineshapes
First Claim
Patent Images
1. A method of analyzing mass spectra comprising:
- determining an initial distribution of one or more parameters of at least a first molecule;
determining a theoretical modeled mass-to-charge distribution of at least said first molecule without having said first molecule travel in a mass spectrometer using said initial distribution of said one or more parameters; and
fitting said modeled mass-to-charge distribution to an empirical mass-to-charge distribution of at least said first molecule after it has traveled in said mass spectrometer to form a fitted modeled mass-to-charge distribution of at least said first molecule.
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Abstract
Methods and apparatuses are disclosed that model the lineshapes of mass spectrometry data. Ions can be modeled with an initial distribution that models molecules as having multiple positions and/or energies prior to traveling in the mass spectrometer. These initial distributions can be pushed forward by time of flight functions. Fitting can be performed between the modeled lineshapes and empirical data. Filtering can greatly reduce dimensions of the empirical data, remove noise, compress the data, recover lost and/or damaged data.
48 Citations
38 Claims
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1. A method of analyzing mass spectra comprising:
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determining an initial distribution of one or more parameters of at least a first molecule; determining a theoretical modeled mass-to-charge distribution of at least said first molecule without having said first molecule travel in a mass spectrometer using said initial distribution of said one or more parameters; and fitting said modeled mass-to-charge distribution to an empirical mass-to-charge distribution of at least said first molecule after it has traveled in said mass spectrometer to form a fitted modeled mass-to-charge distribution of at least said first molecule. - View Dependent Claims (2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33)
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34. A method of analyzing mass spectra comprising:
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determining an initial distribution of one or more parameters of at least a first molecule; determining a modeled mass-to-charge distribution of at least said first molecule using said initial distribution of said one or more parameters; fitting said modeled mass-to-charge distribution to an empirical mass-to-charge distribution of at least said first molecule after it has traveled in a mass spectrometer to form a fitted modeled mass-to-charge distribution of at least said first molecule, wherein said fifing step includes; deriving a plurality of model basis vectors from the modeled mass-to-charge distribution; and representing the empirical mass-to-charge distribution with a weighted sum of said plurality of model basis vectors, wherein said plurality of model basis vectors includes a wavelet vector derived from a lineshape of said modeled mass-to-charge distribution.
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35. A method of analyzing mass spectra comprising:
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determining an initial distribution of one or more parameters of at least a first molecule; determining a modeled mass-to-charge distribution of at least said first molecule using said initial distribution of said one or more parameters; fitting said modeled mass-to-charge distribution to an empirical mass-to-charge distribution of at least said first molecule after it has traveled in a mass spectrometer to form a fitted modeled mass-to-charge distribution of at least said first molecule, wherein said fitting step includes; deriving a plurality of model basis vectors from the modeled mass-to-charge distribution; and representing the empirical mass-to-charge distribution with a weighted sum of said plurality of model basis vectors, wherein said plurality of model basis vectors includes a wavelet vector derived from a lineshape of said empirical mass-to-charge distribution.
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36. A method of analyzing mass spectra comprising:
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determining an initial distribution of one or more parameters of at least a first molecule; determining a modeled mass-to-charge distribution of at least said first molecule using said initial distribution of said one or more parameters; fitting said modeled mass-to-charge distribution to an empirical mass-to-charge distribution of at least said first molecule after it has traveled in a mass spectrometer to form a fitted modeled mass-to-charge distribution of at least said first molecule, wherein said fitting step includes; deriving a plurality of model basis vectors from the modeled mass-to-charge distribution; and representing the empirical mass-to-charge distribution with a weighted sum of said plurality of model basis vectors, wherein said plurality of model basis vectors includes a vaguelette vector derived from a lineshape of said modeled mass-to-charge distribution.
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37. A method of analyzing mass spectra comprising:
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determining an initial distribution of one or more parameters of at least a first molecule; determining a modeled mass-to-charge distribution of at least said first molecule using said initial distribution of said one or more parameters; fitting said modeled mass-to-charge distribution to an empirical mass-to-charge distribution of at least said first molecule after it has traveled in a mass spectrometer to form a fitted modeled mass-to-charge distribution of at least said first molecule, wherein said fitting step includes; deriving a plurality of model basis vectors from the modeled mass-to-charge distribution; and representing the empirical mass-to-charge distribution with a weighted sum of said plurality of model basis vectors, wherein said plurality of model basis vectors includes a vaguelette vector derived from a lineshape of said empirical mass-to-charge distribution.
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38. A method of analyzing mass spectra comprising:
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determining an initial distribution of one or more parameters of at least a first molecule; determining a modeled mass-to-charge distribution of at least said first molecule using said initial distribution of said one or more parameters; fitting said modeled mass-to-charge distribution to an empirical mass-to-charge distribution of at least said first molecule after it has traveled in a mass spectrometer to form a fitted modeled mass-to-charge distribution of at least said first molecule, wherein said determining a modeled mass-to-charge distribution step involves scaling said modeled mass-to-charge distribution or said empirical mass-to-charge distribution to generate constant lineshape widths.
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Specification