Claims
- 1. A method for analyzing chemical species, comprising:
- producing multiply charged ions from a parent molecule by adding adduct ions to said parent molecule;
- generating mass/charge data from said multiply charged ions by conducting a mass analysis of said multiply charged ions;
- determining the molecular weight of said parent molecule by using said mass/charge data obtained from said mass analysis to generate solutions to a deconvolution equation, said deconvolution equation having at least two variables of unknown and non-constant value, one of said variables being said molecular weight of said parent molecule of said multiply charged ions and a second of said variables being the adduct ion mass, said adduct ion mass being the mass of an adduct ion, said series of solutions being the solutions to said deconvolution equation for a combination of predetermined possible values for said molecular weight of said parent molecule and for said adduct ion mass.
- 2. A method as claimed in claim 1, in which said deconvolution equation further comprises a predetermined function for modifying the contribution of particular measured signals to said solutions, said particular measured signals being signals falling within predetermined parameters.
- 3. A method as claimed in claim 1, in which said deconvolution equation further comprises a predetermined filter function for eliminating the contribution of particular measured signals to said solutions, said particular measured signals being any of the measured signals which are outside a predetermined range.
- 4. A method as claimed in claim 1, in which said deconvolution equation further comprises a predetermined enhancer function for modifying the value of said solutions.
- 5. A method as claimed in claim 1, in which said deconvolution equation further comprises a predetermined averaging factor.
- 6. A method for analyzing chemical species, comprising:
- producing multiply charged ions from a parent molecule by adding adduct ions to said parent molecule;
- generating mass/charge data from said multiply charged ions by conducting a mass analysis of said multiply charged ions using a mass spectrometer;
- determining the molecular weight of said parent molecule by using said mass/charge data obtained in said mass analysis to generate a series of solutions to a deconvolution equation, said deconvolution equation being the equation: ##EQU20## where h (Mr/i+ma) is the value of a measured signal, said measured signal being mass/charge data measured in said mass analysis, i is the charge on the multiply charged ion producing said measured signal and ranges from a minimum value i.sub.min to a maximum value i.sub.max M.sub.r is the molecular weight of said parent molecule, m.sub.a is the addict ion mass, said adduct ion mass being the mass of an adduct ion, and H(m.sub.r, m.sub.a) is each calculated signal for each combination of possible values for said molecular weight of said parent molecule and said adduct ion mass in predetermined ranges of values for said molecular weight of said parent molecule and said adduct ion mass.
- 7. A method as claimed in claim 6, in which said deconvolution equation further comprises a predetermined function for modifying the contribution of particular measured signals to said solutions, said particular measured signals being signals falling within predetermined parameters.
- 8. A method as claimed in claim 6, in which said deconvolution equation further comprises a filter function (F) for eliminating the contribution of particular measured signals to said solutions, said particular measured signals being any of said measured signals which are outside a predetermined range.
- 9. A method as claimed in claim 7, in which said deconvolution equation further comprising a filter function (F) comprises the equation: ##EQU21## where h.sub.t is a thresholded signal, said thresholded signal being set equal to said measured signal if said thresholded signal is greater than a predetermined threshold value, said thresholded signal being set equal to zero if said measured signal is not greater than said predetermined threshold value, the value of said filter function (F) being equal to the sum of said thresholded signals in said equation, i.e. ##EQU22##
- 10. A method as claimed in claim 8, in which said deconvolution equation further comprising said filter function (F) comprises the equation: ##EQU23## where h.sub.t is a thresholded signal, said thresholded signal being set equal to said measured signal when said measured signal is greater than a predetermined threshold value, and said thresholded signal being zero when said measured signal is less than said predetermined threshold value, the value of said filter function (F) being zero when less than a predetermined number of consecutive thresholded signals (h.sub.t) in said deconvolution equation are non-zero, said filter function (F) otherwise having a value equal to the sum of said thresholded signals in said equation, i.e. ##EQU24##
- 11. A method as claimed in claim 8, in which said deconvolution equation further comprising said filter function (F) comprises the equation: ##EQU25## where h.sub.t is a thresholded signal, said thresholded signal being set equal to said measured signal when said measured signal is greater than a predetermined threshold value, said thresholded signal otherwise being set equal to zero, the value of said filter function (F) being equal to zero when more than a predetermined number of consecutive thresholded signals are non-zero said filter function otherwise having a value equal to the sum of said thresholded signals in said equation, i.e. ##EQU26##
- 12. A method as claimed in claim 8, in which said deconvolution equation further comprising said filter function (F) comprises the equation: ##EQU27## where h.sub.t is a thresholded signal, said thresholded signal being set equal to zero if said measured signal is greater than a predetermined threshold value, said thresholded signal being set equal to said measured signal if said thresholded signal is not greater than said predetermined threshold value, said filter function (F) having a value equal to the sum of said thresholded signals in said equation, i.e. ##EQU28##
- 13. A method as claimed in claim 8, in which said filter function (F) is a shape filter which modifies the value of a predetermined measured signal of said mass analysis when said predetermined measured signal does not fulfill a predetermined criteria in relationship to other predetermined measured signals.
- 14. A method as claimed in claim 13, in which said shape filter eliminates a measured signal from said calculated signal by assigning said measured signal a value of zero if said measured signal at a summation point Mr*/i+m.sub.a is less than a predetermined percentage of said measured signals at Mr*/(i-1)+m.sub.a and at Mr*/(i+1)+m.sub.a.
- 15. A method as claimed in claim 8, in which said deconvolution equation further comprises an enhancer function as follows: ##EQU29## where E is said enhancer function, said enhancer function being a function which modifies the value of said calculated signal by modifying the value of the summation in said deconvolution equation.
- 16. A method as claimed in claim 8, in which said deconvolution equation further comprises an enhancer function as follows: ##EQU30## where E is said enhancer function, said enhancer function being a function which modifies the value of said calculated signal by modifying the value of individual terms in the summation in said deconvolution equation.
- 17. A method as claimed in claim 8, in which said deconvolution equation further comprises an enhancer function as follows: ##EQU31##
- 18. A method as claimed in claim 8, in which said deconvolution equation further comprises an enhancer function as follows: ##EQU32##
- 19. A method as claimed in claim 8, in which said deconvolution equation further comprises an enhancer function as follows: ##EQU33## where k is a non-zero constant.
- 20. A method as claimed in claim 8, in which said deconvolution equation further comprises an enhancer function as follows: ##EQU34##
- 21. A method as claimed in claim 8, in which said deconvolution equation further comprises an averaging factor (af) as follows: ##EQU35##
- 22. A method as claimed in claim 21, in which said averaging factor (af) is equal to i.sub.max -i.sub.min +1.
- 23. A method as claimed in claim 21, in which said averaging factor (at) is equal to the total number of coherent terms in the calculation series of said deconvolution equation.
- 24. A method as claimed in claim 6, in which said equation further comprises a enhancer function for modifying said calculated signals.
- 25. A method as claimed in claim 24, in which said deconvolution equation is as follows: ##EQU36## where E is said enhancer function, and af comprises an averaging factor.
- 26. A method as claimed in claim 24, in which said deconvolution equation is as follows: ##EQU37## where E is said enhancer function, and af comprises an averaging factor.
- 27. A method as claimed in claim 6, further comprising directing a computer to produce a graphical three dimensional representation of said solutions to said deconvolution equation.
- 28. A method comprising:
- producing multiply charged ions from a parent molecule by adding adduct ions to said parent molecule;
- generating mass/charge data from said multiply charged ions by conducting a mass analysis of said multiply charged ions;
- calculating the molecular weight of said parent molecule using said mass/charge data obtained from said mass analysis of said multiply charged ions by generating a series of solutions to a deconvolution equation, wherein said deconvolution equation comprises a function for noise reduction in the calculated signals of said deconvolution algorithm and provides a calculated spectrum without an iterative calculation.
- 29. A method as claimed in claim 28, further comprising a filter function.
- 30. A method as claimed in claim 28, further comprising an enhancer function.
- 31. A method as claimed in claim 28, further comprising an averaging factor.
- 32. A method for analyzing chemical species, comprising:
- producing multiply charged ions from a parent molecule by adding adduct ions to said parent molecule;
- generating mass/charge data from said multiply charged ions by conducting a mass analysis of said multiply charged ions using a mass spectrometer;
- determining the molecular weight of said multiply charged ion by using said mass/charge data obtained in said mass analysis to generate a series of solutions to a deconvolution equation, said deconvolution equation being the equation: ##EQU38## where h (Mr/i+ma) is the value of a measured signal, said measured signal being mass/charge data measured in said mass analysis, i is the charge on the multiply charged ion producing said measured signal and ranges from a minimum value i.sub.min to a maximum value i.sub.max, M.sub.r is the molecular weight of said parent molecule, m.sub.a is the constant mass of said adduct ions, and H(M.sub.r) is each calculated signal for each combination predetermined of possible values for said molecular weight of said parent molecule with said constant adduct ion mass and F is a predetermined filter function for modifying the contribution of particular measured signals to said solution, said particular measured signals being those of said measured signals which fall within predetermined parameters.
- 33. A method as claimed in claim 32, in which said predetermined function (F) for modifying the contribution of said particular measured signals is a filter function for eliminating the contribution of said particular measured signals to said solutions, said particular measured signals being any of said measured signals which are outside a predetermined range.
- 34. A method as claimed in claim 33, in which said deconvolution equation further comprising said filter function (F) comprises the equation: ##EQU39## where h.sub.t is a thresholded signal, said thresholded signal being set equal to said measured signal when said measured signal is greater than a predetermined threshold value, said thresholded signal otherwise being set equal to zero, said filter function (F) having a value of zero when less than a predetermined number of consecutive thresholded signals (h.sub.t) are non-zero, said filter function (F) otherwise having a value equal to the sum of said thresholded signals in said equation, i.e. ##EQU40##
- 35. A method as claimed in claim 33, in which said deconvolution equation further comprising said filter function (F) comprises the equation: ##EQU41## where h.sub.t is a thresholded signal, said thresholded signal being set equal to said measured signal when said measured signal is greater than a predetermined threshold value, said thresholded signal otherwise being set equal to zero, said filter function (F) having a value of zero when more than a predetermined number of consecutive thresholded signals (h.sub.t) are non-zero, said filter function otherwise having a value equal to the sum of said thresholded signals in said equation, i.e. ##EQU42##
- 36. A method as claimed in claim 33, in which said deconvolution equation further comprising said filter function (F) comprises the equation: ##EQU43## where h.sub.t is a thresholded signal, said thresholded signal being set equal to zero if said measured signal is greater than a predetermined threshold value, said thresholded signal otherwise being set equal to said measured signal, said filter function (F) having a value equal to the sum of said thresholded signals in said equation, i.e. ##EQU44##
- 37. A method as claimed in claim 33, in which said filter function (F) is a shape filter which modifies the value of a predetermined measured signal of said mass analysis when said predetermined measured signal does not fulfill a predetermined criteria in relationship to other predetermined measured signals.
- 38. A method as claimed in claim 37, in which said shape filter eliminates a measured signal (h) from said calculated signal by assigning said measured signal (h) a value of zero if said measured signal (h) at a summation point Mr*/(i+1)/m.sub.a is less than a predetermined percentage fo the measured signals at Mr*/(i-1)/m.sub.a and Mr*/(i+1)/m.sub.a.
- 39. A method as claimed in claim 33, in which said deconvolution equation further comprises an enhancer function as follows: ##EQU45## where E is said enhancer function, said enhancer function being a function which modifies the value of said calculated signal by modifying the value of the summation in said deconvolution equation.
- 40. A method as claimed in claim 33, in which said deconvolution equation further comprises an enhancer function as follows: ##EQU46## where E is said enhancer function, said enhancer function being a function which modifies the value of said calculated signal by modifying the value of individual terms in the summation in said deconvolution equation.
- 41. A method as claimed in claim 33, in which said deconvolution equation further comprises an enhancer function as follows: ##EQU47##
- 42. A method as claimed in claim 33, in which said deconvolution equation further comprises an enhancer function as follows: ##EQU48##
- 43. A method as claimed in claim 33, in which said deconvolution equation further comprises an enhancer function as follows: ##EQU49## where k is a non-zero constant.
- 44. A method as claimed in claim 33, in which said deconvolution equation further comprises an enhancer function as follows: ##EQU50##
- 45. A method as claimed in claim 33, in which said deconvolution equation further comprises an averaging factor (af) as follows: ##EQU51##
- 46. A method as claimed in claim 45, in which said averaging factor (af) is equal to i.sub.max -i.sub.min +1.
- 47. A method as claimed in claim 45, in which said averaging factor (at) is equal to the total number of coherent terms in the calculation series of said deconvolution equation.
- 48. A method as claimed in claim 32, in which said deconvolution equation further comprising said filter function (F) comprises the equation: ##EQU52## where h.sub.i is a thresholded signal, said thresholded signal being set equal to said measured signal if said thresholded signal is greater than a predetermined threshold value, said thresholded signal being set equal to zero if said thresholded signal is not greater than said predetermined threshold value, said filter function (F) having a value equal to the sum of said thresholded signals in said equation, i.e. ##EQU53##
- 49. A method as claimed in claim 32, in which said equation further comprises a enhancer function for modifying said calculated signals.
- 50. A method as claimed in claim 49, in which said deconvolution equation is as follows: ##EQU54## where E is said enhancer function, and af comprises an averaging factor.
- 51. A method as claimed in claim 49, in which said deconvolution equation is as follows: ##EQU55## where E is said enhancer function, and af comprises an averaging factor.
RELATED APPLICATIONS
The present application is a continuation of U.S. patent application Ser. No. 08/220,369, filed Mar. 30, 1994 and issued as U.S. Pat. No. 5,440,119 on Aug. 8, 1995, which is a continuation-in-part of U.S. patent application Ser. No. 07/892,113 filed Jun. 2, 1992 and issued as U.S. Pat. No. 5,300,771 on Apr. 5, 1994.
US Referenced Citations (2)
Number |
Name |
Date |
Kind |
5300771 |
Labowsky |
Apr 1994 |
|
5440119 |
Labowsky |
Aug 1995 |
|
Continuations (1)
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Number |
Date |
Country |
Parent |
220369 |
Mar 1994 |
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Continuation in Parts (1)
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Number |
Date |
Country |
Parent |
892113 |
Jun 1992 |
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