Claims
- 1. A method of characterizing a mixture of components, the method comprising the steps of:
obtaining a plurality of spectrochromatograms of the mixture of components, each of the spectrochromatograms being obtained under a respective one of a plurality of different chromatographic conditions; estimating the number of components and performing component matching upon the spectrochromatograms using the estimated number of components.
- 2. The method of claim 1 further comprising the step of determining each component retention time in response to the component matching.
- 3. The method of claim 1 further comprising the step of determining each component spectral shape in response to the component matching.
- 4. The method of claim 3 further comprising the step of using the component spectral shape to identify the component.
- 5. The method of claim 1 further comprising the step of resolving at least one component in the mixture of components.
- 6. A method of component peak matching comprising the steps of:
obtaining a plurality of spectrochromatographic data sets for a mixture of components, each spectrochromatographic data set comprising spectrochromatographic data; creating an augmented spectrochromatographic data set by merging the spectrochromatographic data sets into a matrix; determining a preliminary estimate of the number of components (n) in the augmented spectrochromatographic data set; selecting the (n) most orthogonal spectrochromatographic data from the augmented spectrochromatographic data set; generating a refined key spectra set; and determining the component retention times.
- 7. The method of claim 6 further comprising the step of:
validating each of the (n) most orthogonal spectrochromatographic data using target factor analysis to generate the refined key spectra set.
- 8. The method of claim 6 further comprising the step of detecting missing components using target testing of each spectrochromatographic data in the refined key spectra set against each of the plurality of spectrochromatographic data sets.
- 9. The method of claim 6 wherein the step of determining a preliminary estimate uses principle component analysis.
- 10. The method of claim 6 wherein the step of determining a preliminary estimate uses single value decomposition.
- 11. The method of claim 6 wherein the step of determining a preliminary estimate uses nonlinear iterative partial least squares.
- 12. The method of claim 6 wherein the step of selecting the (n) most orthogonal spectra uses modified Iterative Key Set Factor Analysis.
- 13. The method of claim 6 wherein the step of determining the component retention times comprises:
performing a regression using the refined key spectra set and the augmented data matrix; and determining retention times as maximum values.
- 14. A method for resolving a mixed sample of chromatographic components, the method comprising the steps of:
selecting a plurality of differing chromatographic conditions; performing a plurality of chromatographic runs on the mixed sample, each respective run performed under a respective chromatographic condition; obtaining spectrochromatographic data for the mixed sample during each of the chromatographic runs; creating an augmented data set from the spectrochromatographic data of the plurality of chromatographic runs; operating on the augmented data set to determine the retention times for each component in the mixed sample; and resolving each of the components.
- 15. The method of claim 14 further comprising the step of performing component quantitation.
- 16. The method of claim 15 wherein the step of performing component quantitation uses resolved spectra and concentration profiles.
- 17. The method of claim 14 further comprising the step of finding peak relative areas using concentration profiles.
- 18. A method of obtaining the shape of components from spectrochromatographic data comprising the steps of:
determining the number of components (n) and each component's retention time; generating uniqueness vectors as initial estimates of spectrochromatographic profiles; and performing profile resolution on the spectrochromatographic data.
- 19. The method of claim 18 wherein the step of performing profile resolution uses ALS MCR.
CROSS-REFERENCE TO RELATED APPLICATIONS
[0001] This application claims the benefits of and priority to provisional U.S. Provisional Patent Application Serial No. 60/412,655 filed on Sep. 20, 2002; and to provisional U.S. Provisional Patent Application Serial No. 60/420,055 filed on Oct. 21, 2002 the disclosures of which are hereby incorporated herein by reference in their entirety.
Provisional Applications (2)
|
Number |
Date |
Country |
|
60412655 |
Sep 2002 |
US |
|
60420055 |
Oct 2002 |
US |