System and method for gas sample analysis
A method is provided for analyzing a sample and identifying species using chromatography and spectrometry. Possible candidate species to be used in a regression analysis are selected for consideration based on their retention indices in a chromatography column and peak locations in an infrared spectrum. By using such a selection process, the number of combinations of species to be used in the regression analysis can be significantly reduced. The species and respective concentrations in the sample are identified by using an iterative process with regression analysis and minimizing least squares errors between a sample spectrum and a computed spectrum associated with selected candidate species.
1. A method for analyzing a sample using a chromatography and spectrometry system, the method comprising:
(a) providing a first set of candidate species based on retention indices for the respective candidate species;
(b) selecting a subset of candidate species from the first set based on spectral information of the candidate species; and
(c) providing the subset of candidate species to a combinatoric module for generating a solution that includes identities of the species in the sample and respective concentrations of the species, wherein the combinatoric module generates the solution by performing a regression analysis and minimizing least squares errors between a computed spectrum and a sample spectrum.
2. The method of claim 1 , wherein the computed spectrum is a sum of spectra for the species identified in the solution.
3. The method of claim 1 , wherein the combinatoric module performs an iterative process by:
(d) generating a set of all possible combinations of any two species from the subset of candidate species;
(e) for each of the possible combinations of two species, generating a solution by performing regression analysis and minimizing least squares errors between a computed spectrum for the combination of two species and a sample spectrum;
(f) assigning a rating to each solution associated with each combination of two species; and
(g) producing a best solution based on the ratings of the solutions for the respective combinations of two species.
4. The method of claim 3 , wherein the rating in step (f) is computed from one or more metrics associated with individual combinations of two species.
5. The method of claim 3 , further comprising identifying a lowest-rated species from among the species in the best solution, removing the lowest-rated species from the best solution, and performing a second iteration of regression analysis using a modified subset of candidate species.
6. The method of claim 1 , wherein the retention indices are related to elution times of the species from a gas chromatography column.
7. A method for analyzing a sample using a chromatography and spectrometry system, the method comprising:
(a) providing a first set of candidate species based on retention indices for the respective candidate species;
(b) selecting a subset of candidate species from the first set based on spectral information of the candidate species; and
(c) providing the subset of candidate species to a combinatoric module for generating a solution that includes identities of the species in the sample and respective concentrations of the species;
wherein the sample is analyzed using gas chromatography and Fourier transform infrared spectrometry (GC-FTIR).
8. A method for analyzing a sample using a chromatography and spectrometry system, the method comprising:
(a) providing a first set of candidate species based on retention indices for the respective candidate species;
(b) selecting a subset of candidate species from the first set based on spectral information of the candidate species; and
(c) providing the subset of candidate species to a combinatoric module for generating a solution that includes identities of the species in the sample and respective concentrations of the species;
wherein the spectral information in step (b) relates to peaks in an infrared spectrum.
9. A method for analyzing a sample using a chromatography and spectrometry system, the method comprising:
(a) providing a first set of candidate species based on retention indices for the respective candidate species;
(b) selecting a subset of candidate species from the first set based on spectral information of the candidate species; and
(c) providing the subset of candidate species to a combinatoric module for generating a solution that includes identities of the species in the sample and respective concentrations of the species;
wherein the subset of candidate species in step (b) is selected by comparing IR peaks of the candidate species with peaks in a corresponding region of an IR spectrum from the sample.
10. A system for analyzing a sample, comprising:
a separation system for providing species of a sample over time;
a spectrometry system for determining spectral information for the provided species, and
a computer system for analyzing the spectral information by providing a first set of candidate species based on retention indices for the respective candidate species for the separation system, selecting a subset of candidate species from the first set based on spectral information of the candidate species, and providing the subset of candidate species to a combinatoric module for generating a solution that includes identities of the provided species in the sample and respective concentrations of the provided species, wherein the combinatoric module generates the solution by performing a regression analysis and minimizing least squares errors between a computed spectrum and a sample spectrum.
11. The system of claim 10 , wherein the computed spectrum is a sum of spectra for the species identified in the solution.
12. The system of claim 10 , wherein the combinatoric module performs an iterative process by:
(d) generating a set of all possible combinations of any two species from the subset of candidate species;
(e) for each of the possible combinations of two species, generating a solution by performing regression analysis and minimizing least squares errors between a computed spectrum for the combination of two species and a sample spectrum;
(f) assigning a rating to each solution associated with each combination of two species; and
(g) producing a best solution based on the ratings of the solutions for the respective combinations of two species.
13. The system of claim 12 , wherein the rating in step (f) is computed from one or more metrics associated with individual combinations of two species.
14. The system of claim 12 , wherein the computer system identifies a lowest-rated species from among the species in the best solution, removing the lowest-rated species from the best solution, and performing a second iteration of regression analysis using a modified subset of candidate species.
15. The system of claim 10 , wherein the retention indices are related to elution times of the species from a gas chromatography column.
16. A system for analyzing a sample, comprising:
a separation system for providing species of a sample over time;
a spectrometry system for determining spectral information for the provided species, and
a computer system for analyzing the spectral information by providing a first set of candidate species based on retention indices for the respective candidate species for the separation system, selecting a subset of candidate species from the first set based on spectral information of the candidate species, and providing the subset of candidate species to a combinatoric module for generating a solution that includes identities of the provided species in the sample and respective concentrations of the provided species,
wherein the separation system is a gas chromatography system and the spectrometry system is a Fourier transform infrared spectrometry (GC-FTIR) system.
17. A system for analyzing a sample, comprising:
a separation system for providing species of a sample over time;
a spectrometry system for determining spectral information for the provided species, and
a computer system for analyzing, the spectral information by providing a first set of candidate species based on retention indices for the respective candidate species for the separation system, selecting a subset of candidate species from the first set based on spectral information of the candidate species, and providing the subset of candidate species to a combinatoric module for generating a solution that includes identities of the provided species in the sample and respective concentrations of the provided species,
wherein the spectral information in step (h) relates to peaks in an infrared spectrum.
18. A system for analyzing a sample, comprising:
a separation system for providing species of a sample over time;
a spectrometry system for determining spectral information for the provided species, and
a computer system for analyzing the spectral information by providing a first set of candidate species based on retention indices for the respective candidate species for the separation system, selecting a subset of candidate species from the first set based on spectral information of the candidate species, and providing the subset of candidate species to a combinatoric module for generating a solution that includes identities of the provided species in the sample and respective concentrations of the provided species,
wherein the subset of candidate species in step (b) selected by comparing IR peaks of the candidate species with peaks in a corresponding region of an IR spectrum from the sample.