Efficient spectral matching, particularly for multicomponent spectra
First Claim
1. A method of identifying candidate spectra within an unknown spectrum, the method including the steps of:
- a. obtaining a set of comparison spectra;
b. comparing the unknown spectrum to the comparison spectra;
c. identifying candidate spectra, each candidate spectrum being one of the comparison spectra having a desired degree of correspondence to the unknown spectrum;
d. performing the following substeps one or more times;
(1) generating new comparison spectra, each new comparison spectrum including;
(a) one of the candidate spectra, and(b) one of the comparison spectra from the set;
(2) comparing the unknown spectrum to the new comparison spectra;
(3) identifying further candidate spectra, each candidate spectrum being one of the new comparison spectra having a desired degree of correspondence to the unknown spectrum,wherein, when performing substeps (1)-(3) again, the candidate spectra of substep (3) are used as the candidate spectra when generating new comparison spectra in substep (1).
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Accused Products
Abstract
An unknown spectrum obtained from infrared or other spectroscopy can be compared to spectra in a reference library to find the best matches. The best match spectra can then each in turn be combined with the reference spectra, with the combinations also being screened for best matches versus the unknown spectrum. These resulting best matches can then also undergo the foregoing combination and comparison steps. The process can repeat in this manner until an appropriate stopping point is reached, for example, when a desired number of best matches are identified, when some predetermined number of iterations has been performed, etc. This methodology is able to return best-match spectra (and combinations of spectra) with far fewer computational steps and greater speed than if all possible combinations of reference spectra are considered.
30 Citations
25 Claims
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1. A method of identifying candidate spectra within an unknown spectrum, the method including the steps of:
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a. obtaining a set of comparison spectra; b. comparing the unknown spectrum to the comparison spectra; c. identifying candidate spectra, each candidate spectrum being one of the comparison spectra having a desired degree of correspondence to the unknown spectrum; d. performing the following substeps one or more times; (1) generating new comparison spectra, each new comparison spectrum including; (a) one of the candidate spectra, and (b) one of the comparison spectra from the set; (2) comparing the unknown spectrum to the new comparison spectra; (3) identifying further candidate spectra, each candidate spectrum being one of the new comparison spectra having a desired degree of correspondence to the unknown spectrum, wherein, when performing substeps (1)-(3) again, the candidate spectra of substep (3) are used as the candidate spectra when generating new comparison spectra in substep (1). - View Dependent Claims (2, 3, 4, 5, 6, 7, 8, 9, 10, 11)
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12. A method of identifying candidate spectra within an unknown spectrum, the method including the steps of:
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a. providing one or more candidate spectra, each candidate spectrum being assumed to represent at least a portion of the unknown spectrum; b. performing the following substeps one or more times; (1) generating comparison spectra, each comparison spectrum being a combination of; (a) one of the candidate spectra, and (b) a reference spectrum corresponding to an identified substance, wherein each candidate spectrum is combined with several different reference spectra to generate several comparison spectra; (2) comparing the unknown spectrum to the comparison spectra; (3) identifying further candidate spectra, each candidate spectrum being one of the comparison spectra which at least partially matches the unknown spectrum, wherein, when performing the foregoing substeps (1)-(3) again, the candidate spectra of substep (3) are used as the candidate spectra when generating comparison spectra in substep (1). - View Dependent Claims (13, 14, 15, 16)
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17. A method of identifying candidate spectra within an unknown spectrum, the method including the steps of:
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a. comparing the unknown spectrum to at least some comparison spectra, each comparison spectrum being obtained from a spectral library; b. saving at least some of the comparison spectra that best match the unknown spectrum, each such comparison spectrum being a candidate spectrum; c. creating new comparison spectra, each new comparison spectrum being a combination of; (1) one of the candidate spectra, and (2) one of the comparison spectra within the spectral library, d. comparing the unknown spectrum to at least some of the new comparison spectra, e. saving at least some of the new comparison spectra that best match the unknown spectrum, each such comparison spectrum being a candidate spectrum; f. repeating the foregoing step c. onward at least once; g. presenting at least some of the candidate spectra. - View Dependent Claims (18, 19, 20)
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21. A system for identifying candidate spectra within an unknown spectrum, the system including a computer which:
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a. receives an unknown spectrum; b. accesses one or more records, each record including one or more comparison spectra; c. compares the unknown spectrum to at least some of the comparison spectra from the records; d. identifies candidate spectra, each candidate spectrum being one of the comparison spectra which matches the unknown spectrum with a desired degree of correspondence; e. compares the unknown spectrum to new comparison spectra, each new comparison spectrum being a combination of; (1) one of the candidate spectra, and (2) one of the comparison spectra from the records, f. identifies new candidate spectra, each new candidate spectrum being one of the new comparison spectra which matches the unknown spectrum with a desired degree of correspondence; g. presents at least some of the candidate spectra to a user. - View Dependent Claims (22, 23, 24, 25)
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Specification