Methods and apparatuses for determining the intact mass of large molecules from mass spectrographic data
First Claim
1. A method of identifying or characterizing at least one property of a sample, the method comprising the steps of:
- receiving a measured mass over charge (m/z) spectrum for the sample;
setting charge assignments for a number of bins of the measured m/z spectrum based on a deconvolution of the measured m/z spectrum;
applying parsimony weighting to adjust the charge assignments to a reduced number of charges;
generating an intermediate neutral mass spectrum using the adjusted charge assignments;
iterating the steps of applying parsimony weighting and generating the intermediate neutral mass spectrum to determine a parsimonious neutral mass spectrum after the intermediate neutral mass spectrum either converges or after a predetermined number of iterations; and
using the parsimonious neutral mass spectrum to identify or characterize at least one property of the sample.
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Accused Products
Abstract
Methods and apparatuses for the identification and/or characterization of properties of a sample using mass spectrometry. The method involves using a measured spectrum of data from a sample taken with a mass spectrometer, deconvoluting the measured spectrum of data by applying parsimony weighting to minimize the number of charge states based on one or more of: the number of intense peaks in the mass spectrum; the number of harmonic relationships (e.g., masses in small integer ratios); and the number of off-by-one relationships (e.g., m/z bins with high probability for two adjacent charges). Thus, the underlying m/z spectrum may be inferred from the family of plausible deconvoluted spectra determined by applying parsimony and the inferred m/z spectrum may be used to identify and/or characterize the sample.
58 Citations
27 Claims
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1. A method of identifying or characterizing at least one property of a sample, the method comprising the steps of:
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receiving a measured mass over charge (m/z) spectrum for the sample; setting charge assignments for a number of bins of the measured m/z spectrum based on a deconvolution of the measured m/z spectrum; applying parsimony weighting to adjust the charge assignments to a reduced number of charges; generating an intermediate neutral mass spectrum using the adjusted charge assignments; iterating the steps of applying parsimony weighting and generating the intermediate neutral mass spectrum to determine a parsimonious neutral mass spectrum after the intermediate neutral mass spectrum either converges or after a predetermined number of iterations; and using the parsimonious neutral mass spectrum to identify or characterize at least one property of the sample. - View Dependent Claims (2, 3, 4, 5, 6, 7, 8, 9, 10)
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11. A method of identifying or characterizing at least one property of a sample, the method comprising the steps of:
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receiving a measured mass over charge (m/z) spectrum for a sample; setting charge assignments for a number of bins of the measured m/z spectrum based on a deconvolution of the measured m/z spectrum; applying parsimony weighting to adjust the charge assignments to a reduced number of charges and to reduce an expected number of molecules from the measured m/z spectrum, wherein the parsimony weighting is based on one or more of;
a number of intense peaks from the deconvolution of the measured m/z spectrum, a smoothness of the deconvolution of the measured m/z spectrum, a number of harmonic relationships in the deconvolution of the measured m/z spectrum, and a number of off-by-one relationships in the deconvolution of the m/z spectrum;generating an intermediate neutral mass spectrum using the adjusted charge assignments; iterating the steps of applying parsimony weighting and generating the intermediate neutral mass spectrum to determine a parsimonious neutral mass spectrum after the intermediate neutral mass spectrum either converges or after a predetermined number of iterations; and using the parsimonious neutral mass spectrum to identify or characterize at least one property of the sample. - View Dependent Claims (12, 13, 14, 15, 16, 17, 18)
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19. A non-transitory computer-readable storage medium storing a set of instructions capable of being executed by a processor, that when executed by the processor causes the processor to:
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receive a measured mass over charge (m/z) spectrum for the sample; set charge assignments for a number of bins of the measured m/z spectrum based on a deconvolution of the measured m/z spectrum; apply parsimony weighting to adjust the charge assignments to a reduced number of charges; generate an intermediate neutral mass spectrum using the adjusted charge assignments; iterate the application of parsimony weighting and generation of the intermediate neutral mass spectrum to determine a parsimonious neutral mass spectrum after the intermediate neutral mass spectrum either converges or after a predetermined number of iterations; and use the parsimonious neutral mass spectrum to identify or characterize at least one property of the sample. - View Dependent Claims (20, 21, 22, 23, 24, 25, 26, 27)
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Specification