Methods for time-alignment of liquid chromatography-mass spectrometry data
First Claim
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1. A plurality of chromatography-mass spectrometry data sets aligned according to a method comprising:
- a) computing a distance function between said data sets in dependence on at least two mass chromatograms from each data set; and
b) aligning said data sets by minimizing said distance function to obtain aligned data sets.
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Abstract
Nonlinear retention time variations in chromatography-mass spectrometry data sets are adjusted by time-alignment methods, enabling automated comparison of spectra for differential phenotyping and other applications.
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Citations
8 Claims
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1. A plurality of chromatography-mass spectrometry data sets aligned according to a method comprising:
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a) computing a distance function between said data sets in dependence on at least two mass chromatograms from each data set; and
b) aligning said data sets by minimizing said distance function to obtain aligned data sets.
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2. A program storage device accessible by a processor, tangibly embodying a program of instructions executable by said processor to perform method steps for a method for time-aligning chromatography-mass spectrometry data sets, each comprising a plurality of mass chromatograms, said method steps comprising:
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a) computing a distance function between said data sets in dependence on at least two mass chromatograms from each data set; and
b) aligning said data sets by minimizing said distance function to obtain aligned data sets.
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3. A plurality of samples compared according to a method comprising:
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a) performing chromatography-mass spectrometry on each sample to obtain at least two data sets, each comprising a plurality of mass chromatograms;
b) computing a distance function between two selected data sets in dependence on at least two mass chromatograms from each selected data set;
c) aligning said selected data sets by minimizing said distance function to obtain aligned selected data sets; and
d) comparing said aligned selected data sets.
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4. A biomarker differentiating two cohorts identified by the method comprising:
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a) comparing at least two samples, at least one each of said samples representing a different one of said two cohorts according to the method comprising;
i) performing chromatography-mass spectrometry on each sample to obtain at least two data sets, each comprising a plurality of mass chromatograms;
ii) computing a distance function between two selected data sets in dependence on at least two mass chromatograms from each selected data set;
iii) aligning said selected data sets by minimizing said distance function to obtain aligned selected data sets; and
iv) comparing said aligned selected data sets; and
b) identifying a biomarker in dependence on said comparison.
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5. A plurality of chromatography-mass spectrometry data sets aligned according to a method comprising:
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a) selecting peaks in said data sets;
b) identifying potentially corresponding peaks from said selected peaks; and
c) performing a locally-weighted regression smoothing on said potentially corresponding peaks to obtain aligned data sets.
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6. A program storage device accessible by a processor, tangibly embodying a program of instructions executable by said processor to perform method steps for a method for time-aligning two-dimensional chromatography-mass spectrometry data sets, said method steps comprising:
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a) selecting peaks in said data sets;
b) identifying potentially corresponding peaks from said selected peaks; and
c) performing a locally-weighted regression smoothing on said potentially corresponding peaks to obtain aligned data sets.
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7. A plurality of samples compared according to a method comprising:
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a) performing chromatography-mass spectrometry on each sample to obtain at least two two-dimensional data sets;
b) selecting peaks in two selected data sets;
c) identifying potentially corresponding peaks from said selected peaks;
d) performing a locally-weighted regression smoothing on said potentially corresponding peaks to obtain aligned selected data sets; and
e) comparing said aligned selected data sets.
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8. A biomarker identified by the method comprising:
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a) performing chromatography-mass spectrometry on each sample to obtain at least two two-dimensional data sets;
b) selecting peaks in two selected data sets;
c) identifying potentially corresponding peaks from said selected peaks;
d) performing a locally-weighted regression smoothing on said potentially corresponding peaks to obtain aligned selected data sets; and
e) comparing said aligned selected data sets.
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Specification