Methods for time-alignment of liquid chromatography-mass spectrometry data
First Claim
Patent Images
1. 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:
- a) receiving data generated by a mass spectrometer;
b) computing a distance function between said data sets in dependence on at least two mass chromatograms from each data set; and
c) aligning said data sets by minimizing said distance function to obtain aligned data sets.
3 Assignments
0 Petitions
Accused Products
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.
-
Citations
8 Claims
-
1. 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:
-
a) receiving data generated by a mass spectrometer; b) computing a distance function between said data sets in dependence on at least two mass chromatograms from each data set; and c) aligning said data sets by minimizing said distance function to obtain aligned data sets.
-
-
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 two-dimensional chromatography-mass spectrometry data sets, said method steps comprising:
-
a) receiving data generated by a mass spectrometer; b) selecting peaks in said data sets; c) identifying potentially corresponding peaks from said selected peaks; and d) performing a locally-weighted regression smoothing on said potentially corresponding peaks to obtain aligned data sets. - View Dependent Claims (3, 4, 5, 6, 7, 8)
-
Specification