Method and apparatus for modeling mass spectrometer lineshapes
First Claim
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1. A method of modeling mass spectra, comprising:
- representing, with a modeled mass-to-charge distribution detected by a mass spectrometer, at least a first plurality of molecules of at least a first molecule type, wherein the modeled mass-to-charge distribution is based on at least a modeled initial distribution of one or more parameters descriptive of the first plurality of molecules, the modeled initial distribution representing at least the first plurality of molecules prior to traveling in the mass spectrometer, the one or more parameters affecting time-of-flight of the first plurality of molecules traveling in the mass spectrometer, wherein the modeled initial distribution represents at least the first plurality of molecules as having a plurality of values for at least one parameter of the one or more parameters; and
comparing the modeled mass-to-charge distribution, and an empirical mass-to-charge distribution of at least the first plurality of molecules of at least the first molecule type.
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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.
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Citations
88 Claims
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1. A method of modeling mass spectra, comprising:
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representing, with a modeled mass-to-charge distribution detected by a mass spectrometer, at least a first plurality of molecules of at least a first molecule type, wherein the modeled mass-to-charge distribution is based on at least a modeled initial distribution of one or more parameters descriptive of the first plurality of molecules, the modeled initial distribution representing at least the first plurality of molecules prior to traveling in the mass spectrometer, the one or more parameters affecting time-of-flight of the first plurality of molecules traveling in the mass spectrometer, wherein the modeled initial distribution represents at least the first plurality of molecules as having a plurality of values for at least one parameter of the one or more parameters; and
comparing the modeled mass-to-charge distribution, and an empirical mass-to-charge distribution of at least the first plurality of molecules of at least the first molecule type. - 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43)
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44. A method of modeling mass spectra, comprising:
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representing, with a modeled mass-to-charge distribution detected by a mass spectrometer, at least a first plurality of molecules of at least a first molecule type, wherein the modeled mass-to-charge distribution is based on at least a modeled initial distribution of one or more parameters descriptive of the first plurality of molecules, the modeled initial distribution representing at least the first plurality of molecules prior to traveling in the mass spectrometer, the one or more parameters affecting time-of-flight of the first plurality of molecules traveling in the mass spectrometer, wherein the modeled mass-to-charge distribution is derived at least partly from a push forward probability density transformation of the modeled initial distribution by one or more functions based at least partly on a configuration of the mass spectrometer, wherein the modeled initial distribution represents at least the first plurality of molecules as having a plurality of values for at least one parameter of the one or more parameters. - View Dependent Claims (45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83)
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84. A method of processing mass spectra, comprising:
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accessing a mass spectrum; and
decorrelating at least two overlapping peaks of the mass spectrum. - View Dependent Claims (85, 86, 87, 88)
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Specification