Method and apparatus for automated detection of peaks in spectroscopic data

1. A method for identifying peaks in spectral data of compounds, the spectral data having spectral parameters values the method comprising:

converting the spectral data to converted data comprising a time-intensity data pair for each spectral parameter value;

detecting peaks in the converted data;

integrating peak areas;

identifying any coeluting peaks, and combining any coeluting peak areas determined to be associated with the same compound; and

generating a list of detected peaks and their corresponding peak areas, including any combined coeluting peak areas.

2. The method of claim 1 , further comprising smoothing the converted data prior to integration.

3. The method of claim 2 , wherein said smoothing is performed using Solvitsky-Golay, Gaussian or Boxcar smoothing algorithms.

4. The method of claim 1 , further comprising specifying parameters for defining coeluting peaks.

5. The method of claim 4 , wherein coeluting peaks are defined by generally identical start, top and end peak positions.

6. The method of claim 1 , wherein said method is performed using a computer.

7. The method of claim 1 , further comprising converting the spectral data to an instrument independent common format.

8. The method of claim 1 , further comprising identifying and removing any isotopic peaks from detected peaks.

9. The method of claim 1 , wherein said spectral data comprises chromatography-mass spectrometry data.

10. The method of claim 1 , wherein said spectral data is acquired using mass spectrometry and wherein said spectral parameter values comprise mass values.

11. The method of claim 1 , wherein said spectral data is acquired using infrared spectroscopy, and wherein said spectral parameter values comprise wavelength values.

12. The method of claim 1 , wherein said spectral data is acquired using UV-visible spectroscopy, and wherein said spectral parameter values comprise wavelength values.

13. The method of claim 1 , wherein said spectral data is acquired using atomic spectroscopy, and wherein said spectral parameter values comprise emission wavelength or atomic mass values.

14. The method of claim 1 , wherein said spectral data is acquired using NMR spectroscopy, and wherein said spectral parameter values comprise chemical shift from reference values.

15. The method of claim 1 , wherein detecting peaks in the converted data comprises identifying start, top, and end values for each peak.

16. The method of claim 1 , wherein detecting peaks in the data includes determining a baseline for each spectral parameter value.

17. The method of claim 1 , wherein each spectral parameter value is a specific value, or a range of values.

18. A computer program product in computer-readable for identifying peaks in spectral data of compounds, the spectral data having spectral parameters values, the computer program product comprising instructions enabling a computer to:

convert the spectral data to converted data comprising a time-intensity data pair for each spectral parameter value;

detect peaks in the converted data;

Integrate peak areas;

identify any coeluting peaks, and combine coeluting peak areas determined to be associated with the same compound; and

generate a list of detected peaks and their corresponding peak areas, including any combined coeluting peak areas.

19. The computer program product of claim 18 , further comprising instructions enabling a computer to smooth the converted data prior to integration.

20. The computer program product of claim 19 , wherein smoothing is performed using Solvitsky-Golay, Gaussian or Boxcar smoothing algorithms.

21. The computer program product of claim 18 , further comprising instructions enabling a computer to convert the spectral data to an instrument independent common format.

22. The computer program product of claim 18 , further comprising instructions enabling a computer to identify and remove any isotopic peaks from detected peaks.

23. The computer program product of claim 18 , wherein said spectral data is acquired using mass spectrometry, and wherein said spectral parameter values comprise mass values.

24. The computer program product of claim 18 , wherein said spectral data is acquired using infrared spectroscopy, and wherein said spectral parameter values comprise wavelength values.

25. The computer program product of claim 18 , wherein said spectral data is acquired using UV-visible spectroscopy, and wherein said spectral parameter values comprise wavelength values.

26. The computer program product of claim 18 , wherein said spectral data is acquired using atomic spectroscopy, and wherein said spectral parameter values comprise emission wavelength or atomic mass values.

27. The computer program product of claim 18 , wherein said spectral data is acquired using NMR spectroscopy, and wherein said spectral parameter values comprise chemical shift from reference values.

28. The computer program product of claim 18 , wherein the peaks are detected in the converted data by identifying start, top, and end values for each peak.

29. The computer program product of claim 18 , wherein peaks in the data are detected by determining a baseline for each spectral parameter value.

30. The computer program product of claim 18 , wherein each spectral parameter value is a specific value or a range of values.

31. A system for generating in spectral data of compounds, the spectral data having spectral parameters values and for identifying peaks therein, said system comprising:

a spectrometer for generating the spectral data from a sample; and

a computer system for analyzing the spectral data, said computer system comprising at least one processor, memory associated with the at least one processor, a display and a program supported in the memory for identifying peaks in spectral data, the program comprising instructions enabling the computer system to:

convert the spectral data to converted data comprising a time-intensity data pair for each spectral parameter value;

detect peaks in the converted data;

integrate peak areas;

identify any coeluting peaks, and combine coeluting peak areas determined to be associated with the same compound; and

generate a list of detected peaks and their corresponding peak areas, including any combined coeluting peak areas.

32. The system of claim 31 , wherein said program further includes instructions enabling the computer system to smooth the converted data prior to integration.

33. The system of claim 32 , wherein smoothing is performed using Solvitsky-Golay, Gaussian or Boxcar smoothing algorithms.

34. The system of claim 31 , wherein said program further includes instructions enabling a computer to convert the spectral data to an instrument independent common format.

35. The system of claim 31 , wherein said program further includes instructions enabling the computer system to identify and remove any isotopic peaks from the detected peaks.

36. The system of claim 31 , wherein said computer system comprises a personal computer.

37. The system of claim 31 , wherein said computer system comprises a workstation linked to said spectrometer and a server computer.

38. The system of claim 31 , wherein said spectrometer comprises a mass spectrometer, and wherein said spectral parameter values comprise mass values.

39. The system of claim 31 , wherein said spectrometer comprises an infrared spectrometer, and wherein said spectral parameter values comprise wavelength values.

40. The system of claim 31 , wherein said spectrometer comprises a UV-visible spectrometer, and wherein said spectral parameter values comprise wavelength values.

41. The system of claim 31 , wherein said spectrometer comprises an atomic spectrometer, and wherein said spectral parameter values comprise emission wavelength or atomic mass values.

42. The system of claim 31 , wherein said spectrometer comprises an NMR spectrometer, and wherein said spectral parameter values comprise chemical shift from reference values.

43. The system of claim 31 , wherein the peaks are detected in the converted data by identifying start, top, and end values for each peak.

44. The system of claim 31 , wherein peaks in the data are detected by determining a baseline for each spectral parameter value.

45. The system of claim 31 , wherein each spectral parameter value is a specific value or a range of values.