Method of improving the resolution of compounds eluted from a chromatography device
First Claim
1. A method of improving the resolution of compounds eluted from a chromatography device comprising:
- (a) using a spectrometer to measure spectroscopic data from an effluent eluted from a chromatography device as a function of elution time, the effluent containing eluted compounds;
(b) using a processor to identify peaks in intensity in the spectral domain and collecting signal intensities within a spectroscopic window to form a sparse dataset;
(c) using a processor to identify at least some peaks in intensity as a function of time in the chromatographic domain from the sparse dataset to form a first set of identified peaks;
(d) removing, using a processor, from the first set of identified peaks those peaks that are not due to an eluted compound on the basis of a match between the shape of the identified peak and a model peak shape, on the basis of the intensity of the identified peak above a local background of the spectroscopic data, or any combination thereof thereby forming a second set of identified peaks from those retained;
(e) tabulating peak parameters for the second set of identified peaks, the peak parameters including mass, intensity, centroid elution time, peak factor, correlation factor, or any combination thereof;
(f) grouping together identified peaks in intensity in the second set of peaks having elution times within a given time period of identified peaks in intensity and assigning them to a single eluted compound thereby forming a processed data set; and
(g) comparing the processed data set to the measured spectroscopic data to identify isotopic peaks.
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Abstract
A method of and apparatus for improving the resolution of compounds eluted from a separation device are disclosed, particularly suited for use in the fields of gas or liquid chromatography. Embodiments of the invention provide that spectroscopic data are measured from an effluent eluted from a chromatography device as a function of elution time; peaks in intensity are identified to form a first set of identified peaks; peaks not due to an eluting compound are discarded from the first set of identified peaks thereby forming a second set of identified peaks from those retained; each peak in the second set of peaks is transformed into a first model peak centered on the elution time of each peak in the second set of peaks; some or all the model peaks created are added together to create a new chromatogram; and all identified peaks in intensity in the second set of peaks having elution times within a given time period of identified peaks in intensity in the new chromatogram are grouped together and assigned to a single eluted compound thereby forming a processed data set.
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Citations
20 Claims
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1. A method of improving the resolution of compounds eluted from a chromatography device comprising:
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(a) using a spectrometer to measure spectroscopic data from an effluent eluted from a chromatography device as a function of elution time, the effluent containing eluted compounds; (b) using a processor to identify peaks in intensity in the spectral domain and collecting signal intensities within a spectroscopic window to form a sparse dataset; (c) using a processor to identify at least some peaks in intensity as a function of time in the chromatographic domain from the sparse dataset to form a first set of identified peaks; (d) removing, using a processor, from the first set of identified peaks those peaks that are not due to an eluted compound on the basis of a match between the shape of the identified peak and a model peak shape, on the basis of the intensity of the identified peak above a local background of the spectroscopic data, or any combination thereof thereby forming a second set of identified peaks from those retained; (e) tabulating peak parameters for the second set of identified peaks, the peak parameters including mass, intensity, centroid elution time, peak factor, correlation factor, or any combination thereof; (f) grouping together identified peaks in intensity in the second set of peaks having elution times within a given time period of identified peaks in intensity and assigning them to a single eluted compound thereby forming a processed data set; and (g) comparing the processed data set to the measured spectroscopic data to identify isotopic peaks. - View Dependent Claims (2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13)
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14. A system for resolving compounds eluted from a chromatography device comprising:
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a spectrometer configured to; measure spectroscopic data from an effluent eluted from a chromatography device as a function of elution time, the effluent containing eluted compounds; and discard portions of the spectroscopic data that does not qualify as a peak candidate to create a sparse data set; a data analysis device coupled to the spectrometer configured to; receive the sparse data set from the spectrometer; identify at least some peaks in intensity in at least some of the sparse data set to form a first set of identified peaks; remove from the first set of identified peaks those peaks that are not due to an eluted compound on the basis of a match between the shape of the identified peak and a model peak shape, on the basis of the intensity of the identified peak above a local background of the spectroscopic data, or any combination thereof thereby forming a second set of identified peaks from those retained; tabulating peak parameters for the second set of peaks, the peak parameters including mass, intensity, centroid elution time, peak factor, correlation factor, or any combination thereof; grouping together identified peaks in intensity in the second set of peaks having elution times within a given time period of identified peaks and assigning them to a single eluted compound thereby forming a processed data set. - View Dependent Claims (15, 16, 17, 18, 19, 20)
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Specification