Methods and apparatus for analysis of complex mixtures
First Claim
1. An apparatus for determining the presence or absence of a specific constituent in a mixture, said apparatus comprising(a) an energy source arranged to apply energy to the mixture to cause constituents in the mixture to absorb, emit, or fluoresce particles of energy;
- (b) a spectral separation unit arranged to separate said particles of energy into patterns of spectral lines, wherein each line represents one particle, the size of each line represents the quantity of each type of particle, and each pattern of spectral lines is characteristic for one constituent, and wherein a quantity value may represent a contribution of two or more constituents;
(c) a detector arranged to detect the particles and produce data representing said patterns of spectral lines;
(d) a memory arranged to store the data, a library containing a known set of ratios for spectral lines of a pattern characteristic of said constituent, and predetermined error ranges; and
(e) a processor arranged to analyze the data, wherein the processor is programmed to;
(f)(i) calculate a set of relationships RN of detected quantity values for a number N of spectral lines within a pattern characteristic of said specific constituent;
(f)(ii) compare relationships RN with a known set of relationships for said N spectral lines of said constituent in a library, wherein correspondence of said relationships RN to said known library relationships within a predetermined error range is taken to indicate that said constituent is present in the mixture;
wherein if said relationships RN do not correspond to said known library relationships within said error range,(g)(i) select a first subset Ns of N spectral lines wherein Ns is less than N;
(g)(ii) calculate a set of relationships RS of detected quantity values for said Ns spectral lines in said first subset;
(g)(iii) compare said first subset relationships to said library relationships and record a first subset variation value based on variations between the first subset relationships and said library relationships;
(g)(iv) repeat said selecting, calculating, and comparing steps (i-iii) for different subsets Ns of N spectral lines, and record a variation value for each subset; and
(g)(v) determine if a subset has a variation value within a predetermined error range and if so, using said subset to indicate that said specific constituent is present in the mixture.
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Abstract
This invention provides methods and apparatus for determining the presence or absence of a specific constituent in a mixture. The method includes the steps of (a) applying energy to the mixture to cause constituents in the mixture to produce characteristic patterns of spectral lines and detecting quantity values at the spectral lines, wherein a quantity value may represent a contribution of two or more constituents; (b) comparing detected quantity values for a number N of spectral lines from a pattern of spectral lines characteristic of the specific constituent with known quantity values for the N spectral lines; (c) determining whether the detected quantity values for the N spectral lines fall within a predetermined error range, and; (d) determining the presence of the constituent in the mixture when detected quantity values of a number of spectral lines less than N fall within the predetermined error range.
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Citations
24 Claims
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1. An apparatus for determining the presence or absence of a specific constituent in a mixture, said apparatus comprising
(a) an energy source arranged to apply energy to the mixture to cause constituents in the mixture to absorb, emit, or fluoresce particles of energy; -
(b) a spectral separation unit arranged to separate said particles of energy into patterns of spectral lines, wherein each line represents one particle, the size of each line represents the quantity of each type of particle, and each pattern of spectral lines is characteristic for one constituent, and wherein a quantity value may represent a contribution of two or more constituents; (c) a detector arranged to detect the particles and produce data representing said patterns of spectral lines; (d) a memory arranged to store the data, a library containing a known set of ratios for spectral lines of a pattern characteristic of said constituent, and predetermined error ranges; and (e) a processor arranged to analyze the data, wherein the processor is programmed to; (f)(i) calculate a set of relationships RN of detected quantity values for a number N of spectral lines within a pattern characteristic of said specific constituent; (f)(ii) compare relationships RN with a known set of relationships for said N spectral lines of said constituent in a library, wherein correspondence of said relationships RN to said known library relationships within a predetermined error range is taken to indicate that said constituent is present in the mixture; wherein if said relationships RN do not correspond to said known library relationships within said error range, (g)(i) select a first subset Ns of N spectral lines wherein Ns is less than N; (g)(ii) calculate a set of relationships RS of detected quantity values for said Ns spectral lines in said first subset; (g)(iii) compare said first subset relationships to said library relationships and record a first subset variation value based on variations between the first subset relationships and said library relationships; (g)(iv) repeat said selecting, calculating, and comparing steps (i-iii) for different subsets Ns of N spectral lines, and record a variation value for each subset; and (g)(v) determine if a subset has a variation value within a predetermined error range and if so, using said subset to indicate that said specific constituent is present in the mixture. - View Dependent Claims (2)
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3. A method for determining the presence or absence of a specific constituent in a mixture, said method comprising
(a) applying energy to the mixture to cause constituents in the mixture to produce characteristic patterns of spectral lines and detecting quantity values at said spectral lines, wherein a quantity value may represent a contribution of two or more constituents; -
(b) calculating a set of relationships RN of detected quantity values for a number N of spectral lines within a pattern characteristic of said specific constituent; (c) comparing relationships RN with a known set of relationships for said N spectral lines of said constituent in a library, wherein correspondence of said relationships RN to said known library relationships within a predetermined error range is taken to indicate that said constituent is present in the mixture; wherein if said relationships RN do not correspond to said known library relationships within said error range, (d)(i) selecting a first subset Ns of N spectral lines wherein Ns is less than N; (d)(ii) calculating a set of relationships RS of detected quantity values for said Ns spectral lines in said first subset; (d)(iii) comparing said first subset relationships to said library relationships and recording a first subset variation value based on variations between the first subset relationships and said library relationships; (d)(iv) repeating said selecting, calculating, and comparing steps (i-iii) for different subsets Ns of N spectral lines, and recording a variation value for each subset; and (d)(v) determining if a subset has a variation value within a predetermined error range and if so, using said subset to indicate that said specific constituent is present in the mixture. - View Dependent Claims (4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15)
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16. A method for determining the presence or absence of a specific constituent in a mixture, said method comprising
(a) applying energy to the mixture to cause constituents in the mixture to produce characteristic patterns of spectral lines and detecting quantity values at said spectral lines, wherein a quantity value may represent a contribution of two or more constituents; -
(b) comparing detected quantity values for a number N of spectral lines from a pattern of spectral lines characteristic of said specific constituent with known quantity values for said N spectral lines; (c) determining whether the detected quantity values for said N spectral lines fall within a predetermined error range, and; (d) determining the presence of said constituent in the mixture when detected quantity values of a number of spectral lines less than N fall within said predetermined error range. - View Dependent Claims (17, 18, 19, 20)
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21. A computer program for analyzing data representing patterns of spectral lines of a constituent in a mixture, wherein each line represents one particle from the constituent, the size of each line represents the quantity of each type of particle in the mixture, and each pattern of spectral lines is characteristic for one constituent, said program residing on a computer-readable medium and comprising instructions for causing a processor to:
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(a) select a number N of spectral lines from a pattern characteristic of said specific constituent; (b) calculate a set of relationships RN of detected quantity values for said N spectral lines; and (c) compare relationships RN with a known set of relationships for N spectral lines of a pattern characteristic of said constituent in a library, wherein correspondence of said relationships RN to said known library relationships within predetermined error ranges is taken to indicate that said constituent is present in the mixture; wherein if said relationships RN do not correspond to said known library relationships within said error ranges, (d)(i) select a first subset Ns of N spectral lines wherein Ns is less than N; (d)(ii) calculate a set of relationships RS of detected quantity values for said Ns spectral lines in said first subset; (d)(iii) compare said first subset relationships to said library relationships and record first subset variation values based on variations between the first subset relationships and said library relationships; (d)(iv) repeat said selecting, calculating, and comparing steps (d)(i-iii) for different subsets Ns of N spectral lines, and record variation values for each subset; and (d)(v) determine if a subset has variation values within predetermined error ranges, and if so, use said subset to indicate that said specific constituent is present in the mixture. - View Dependent Claims (22, 23, 24)
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Specification