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United States Patent

Patent No.:

9,892,895

Date of Patent:

Feb. 14, 2018


Title
Method for analyzing small molecule components of a complex mixture in a multi-sample process, and associated apparatus and computer program product
Abstract
A method, apparatus, and computer-readable storage medium for analyzing sample data from a component separation/mass spectrometer system. A profile plot is formed for each sample, each having retention time and intensity axes, the intensity being represented as a function of retention time for a selected sample ion mass. An intensity peak arrangement, including at least one identifying peak, each having a peak range and characteristic intensity, is identified for a selected ion in the profile plot for each sample. An orthogonal plot, corresponding to the profile plot, for each sample is formed, extending along the retention time axis perpendicularly to the intensity axis. The characteristic intensity of each of the at least one identifying peak is represented on the retention time axis of the orthogonal plot with gradated indicia.
Claims

That which is claimed:

1. A method of analyzing data for a plurality of samples obtained from a component separation and mass spectrometer system, the data including a data set for each sample, each data set including sample indicia, sample ion mass, retention time, and intensity, said method comprising: forming a profile plot for each sample from the data obtained from the component separation and mass spectrometer system and corresponding to the respective sample, each profile plot having a retention time axis and an intensity axis, and including a graphical representation of intensity as a function of retention time for a selected sample ion mass; identifying an intensity peak arrangement corresponding to a selected ion in the profile plot for each sample, the intensity peak arrangement including at least one identifying peak, each of the at least one identifying peak having a peak range and a characteristic intensity within the peak range; forming an orthogonal plot, corresponding to the profile plot for the selected sample ion mass, for each sample, the orthogonal plot extending along the retention time axis in a plane perpendicular to the intensity axis; forming a first across-sample plot from the orthogonal plots of the plurality of samples, the first across-sample plot having the retention time axis and a sample indicia axis, and including a graphical representation of the orthogonal plots across the plurality of samples; and representing the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot for each sample, with gradated indicia having an expression for each of the at least one identifying peak in proportion to a relation of the characteristic intensity to a defined range, across the plurality of samples.

2. The method according to claim 1, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and wherein representing the characteristic intensity of each of the at least one identifying peak further comprises representing the characteristic intensity of the at least one identifying peak on the retention time axis of the orthogonal plot with gradated indicia having a maximum expression for the characteristic intensity of the main peak and a lesser expression for the characteristic intensity of each of the at least one sub-peak.

3. The method according to claim 1, comprising representing the peak range of each of the at least one identifying peak on the orthogonal plot with range indicia, the range indicia having a first indicium representing an initiation of the peak range and a second indicium representing a termination of the peak range, for each of the at least identifying peak.

4. The method according to claim 3, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and wherein representing the peak range of each of the at least one identifying peak on the orthogonal plot with range indicia, comprises representing the peak range of each of the at least one identifying peak on the orthogonal plot with range indicia, with the second indicium of the range indicia of the main peak also representing the first indicium of the range indicia of a next sub-peak of the intensity peak arrangement, the next sub-peak being one of a shoulder peak and a secondary peak associated with the main peak.

5. The method according to claim 3, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and wherein representing the peak range of each of the at least one identifying peak on the orthogonal plot with range indicia, comprises representing the peak range of each of the at least one identifying peak on the orthogonal plot with range indicia, with the second indicium of the range indicia of one of the sub-peaks also representing the first indicium of the range indicia of a next sub-peak of the intensity peak arrangement, the next sub-peak being one of a shoulder peak and a secondary peak associated with the one of the sub-peaks.

6. The method according to claim 1, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and wherein representing the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot, comprises representing the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot with a gradated shape having a maximum size of the shape for the characteristic intensity of the main peak and a lesser size of the shape for the characteristic intensity of each of the at least one sub-peak.

7. The method according to claim 1, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and wherein representing the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot, comprises representing the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot with a gradated shading having a maximum intensity of the shading for the characteristic intensity of the main peak and a lesser intensity of the shading for the characteristic intensity of each of the at least one sub-peak.

8. The method according to claim 1, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and wherein representing the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot, comprises representing the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot with a gradated color having a maximum intensity of the color for the characteristic intensity of the main peak and a lesser intensity of the color for the characteristic intensity of each of the at least one sub-peak.

9. The method according to claim 1, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and wherein representing the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot, comprises representing the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot with different shapes, including a first shape for the characteristic intensity of the main peak and a second shape for the characteristic intensity of one of the at least one sub-peak.

10. The method according to claim 1, comprising determining an area associated with any of the at least one identifying peak of the intensity peak arrangement for the selected ion, using an integration procedure, the determined area being associated with a relative quantity of an ion component corresponding thereto in the respective sample.

11. The method according to claim 10, comprising determining an identity peak for the selected ion from the at least one identifying peak, wherein determining an area comprises determining an area associated with the identity peak for the selected ion, using an integration procedure, the determined area of the identity peak being associated with a relative quantity of the selected ion corresponding thereto in the respective sample.

12. The method according to claim 1, comprising selectively toggling between the profile plot and the orthogonal plot of the intensity peak arrangement of at least one of the samples.

13. The method according to claim 1, comprising concurrently displaying the profile plot and the orthogonal plot of the ion peak arrangement of at least one of the samples.

14. The method according to claim 1, comprising superimposing the profile plots of the selected ion for at least a portion of the samples on a second across-sample plot.

15. The method according to claim 14, comprising forming a first across-sample plot from the orthogonal plots of the plurality of samples, the first across-sample plot having the retention time axis and a sample indicia axis, and including a graphical representation of the orthogonal plots across the plurality of samples, and displaying the second across-sample plot concurrently with the first across-sample plot.

16. An apparatus for analyzing data for a plurality of samples obtained from a component separation and mass spectrometer system, the data including a data set for each sample, each data set including sample indicia, sample ion mass, retention time, and intensity, the apparatus comprising a processor or processing circuitry and a memory storing computer-readable program code or executable instructions that, in response to execution by the processor or processing circuitry, cause the apparatus to at least: form a profile plot for each sample from the data obtained from the component separation and mass spectrometer system and corresponding to the respective sample, each profile plot having a retention time axis and an intensity axis, and including a graphical representation of intensity as a function of retention time for a selected sample ion mass; identify an intensity peak arrangement corresponding to a selected ion in the profile plot for each sample, the intensity peak arrangement including at least one identifying peak, each of the at least one identifying peak having a peak range and a characteristic intensity within the peak range; form an orthogonal plot, corresponding to the profile plot for the selected sample ion mass, for each sample, the orthogonal plot extending along the retention time axis in a plane perpendicular to the intensity axis; form a first across-sample plot from the orthogonal plots of the plurality of samples, the first across-sample plot having the retention time axis and a sample indicia axis, and including a graphical representation of the orthogonal plots across the plurality of samples; and represent the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot for each sample, with gradated indicia having an expression for each of the at least one identifying peak in proportion to a relation of the characteristic intensity to a defined range, across the plurality of samples.

17. The apparatus according to claim 16, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and wherein the apparatus is further caused to represent the characteristic intensity of the at least one identifying peak on the retention time axis of the orthogonal plot with gradated indicia having a maximum expression for the characteristic intensity of the main peak and a lesser expression for the characteristic intensity of each of the at least one sub-peak.

18. The apparatus according to claim 16, wherein the memory stores further computer-readable program code or executable instructions that, in response to execution by the processing circuitry, cause the apparatus to further represent the peak range of each of the at least one identifying peak on the orthogonal plot with range indicia, the range indicia having a first indicium representing an initiation of the peak range and a second indicium representing a termination of the peak range, for each of the at least identifying peak.

19. The apparatus according to claim 18, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and wherein the apparatus is further caused to represent the peak range of each of the at least one identifying peak on the orthogonal plot with range indicia, with the second indicium of the range indicia of the main peak also representing the first indicium of the range indicia of a next sub-peak of the intensity peak arrangement, the next sub-peak being one of a shoulder peak and a secondary peak associated with the main peak.

20. The apparatus according to claim 18, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and wherein the apparatus is further caused to represent the peak range of each of the at least one identifying peak on the orthogonal plot with range indicia, with the second indicium of the range indicia of one of the sub-peaks also representing the first indicium of the range indicia of a next sub-peak of the intensity peak arrangement, the next sub-peak being one of a shoulder peak and a secondary peak associated with the one of the sub-peaks.

21. The apparatus according to claim 16, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and wherein the apparatus is further caused to represent the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot with a gradated shape having a maximum size of the shape for the characteristic intensity of the main peak and a lesser size of the shape for the characteristic intensity of each of the at least one sub-peak.

22. The apparatus according to claim 16, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and wherein the apparatus is further caused to represent the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot with a gradated shading having a maximum intensity of the shading for the characteristic intensity of the main peak and a lesser intensity of the shading for the characteristic intensity of each of the at least one sub-peak.

23. The apparatus according to claim 16, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and wherein the apparatus is further caused to represent the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot with a gradated color having a maximum intensity of the color for the characteristic intensity of the main peak and a lesser intensity of the color for the characteristic intensity of each of the at least one sub-peak.

24. The apparatus according to claim 16, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and wherein the apparatus is further caused to represent the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot with different shapes, including a first shape for the characteristic intensity of the main peak and a second shape for the characteristic intensity of one of the at least one sub-peak.

25. The apparatus according to claim 16, wherein the memory stores further computer-readable program code or executable instructions that, in response to execution by the processing circuitry, cause the apparatus to further determine an area associated with any of the at least one identifying peak of the intensity peak arrangement for the selected ion, using an integration procedure, the determined area being associated with a relative quantity of an ion component corresponding thereto in the respective sample.

26. The apparatus according to claim 25, wherein the memory stores further computer-readable program code or executable instructions that, in response to execution by the processing circuitry, cause the apparatus to further determine an identity peak for the selected ion from the at least one identifying peak, wherein determining an area comprises determining an area associated with the identity peak for the selected ion, using an integration procedure, the determined area of the identity peak being associated with a relative quantity of the selected ion corresponding thereto in the respective sample.

27. The apparatus according to claim 16, wherein the memory stores further computer-readable program code or executable instructions that, in response to execution by the processing circuitry, cause the apparatus to further selectively toggle between the profile plot and the orthogonal plot of the intensity peak arrangement of at least one of the samples.

28. The apparatus according to claim 16, wherein the memory stores further computer-readable program code or executable instructions that, in response to execution by the processing circuitry, cause the apparatus to further concurrently display the profile plot and the orthogonal plot of the ion peak arrangement of at least one of the samples.

29. The apparatus according to claim 16, wherein the memory stores further computer-readable program code or executable instructions that, in response to execution by the processing circuitry, cause the apparatus to further superimpose the profile plots of the selected ion for at least a portion of the samples on a second across-sample plot.

30. The apparatus according to claim 28, wherein the memory stores further computer-readable program code or executable instructions that, in response to execution by the processing circuitry, cause the apparatus to further form a first across-sample plot from the orthogonal plots of the plurality of samples, the first across-sample plot having the retention time axis and a sample indicia axis, and including a graphical representation of the orthogonal plots across the plurality of samples, and displaying the second across-sample plot concurrently with the first across-sample plot.

31. A non-transitory computer-readable storage medium having computer-readable program code stored therein for analyzing data for a plurality of samples obtained from a component separation and mass spectrometer system, the data including a data set for each sample, each data set including sample indicia, sample ion mass, retention time, and intensity, the computer-readable program code, in response to execution by a processor or processing circuitry, causing an apparatus to at least: form a profile plot for each sample from the data obtained from the component separation and mass spectrometer system and corresponding to the respective sample, each profile plot having a retention time axis and an intensity axis, and including a graphical representation of intensity as a function of retention time for a selected sample ion mass; identify an intensity peak arrangement corresponding to a selected ion in the profile plot for each sample, the intensity peak arrangement including at least one identifying peak, each of the at least one identifying peak having a peak range and a characteristic intensity within the peak range; form an orthogonal plot, corresponding to the profile plot for the selected sample ion mass, for each sample, the orthogonal plot extending along the retention time axis in a plane perpendicular to the intensity axis; form a first across-sample plot from the orthogonal plots of the plurality of samples, the first across-sample plot having the retention time axis and a sample indicia axis, and including a graphical representation of the orthogonal plots across the plurality of samples; and represent the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot for each sample, with gradated indicia having an expression for each of the at least one identifying peak in proportion to a relation of the characteristic intensity to a defined range, across the plurality of samples.

32. The computer-readable storage medium according to claim 31, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and wherein further computer-readable program code stored in the computer-readable storage medium, in response to execution by the processor or processing circuitry, causes the apparatus to further represent the characteristic intensity of the at least one identifying peak on the retention time axis of the orthogonal plot with gradated indicia having a maximum expression for the characteristic intensity of the main peak and a lesser expression for the characteristic intensity of each of the at least one sub-peak.

33. The computer-readable storage medium according to claim 31, wherein further computer-readable program code stored in the computer-readable storage medium, in response to execution by the processor or processing circuitry, causes the apparatus to further represent the peak range of each of the at least one identifying peak on the orthogonal plot with range indicia, the range indicia having a first indicium representing an initiation of the peak range and a second indicium representing a termination of the peak range, for each of the at least identifying peak.

34. The computer-readable storage medium according to claim 33, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and further computer-readable program code stored in the computer-readable storage medium, in response to execution by the processor or processing circuitry, causes the apparatus to further represent the peak range of each of the at least one identifying peak on the orthogonal plot with range indicia, with the second indicium of the range indicia of the main peak also representing the first indicium of the range indicia of a next sub-peak of the intensity peak arrangement, the next sub-peak being one of a shoulder peak and a secondary peak associated with the main peak.

35. The computer-readable storage medium according to claim 33, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and further computer-readable program code stored in the computer-readable storage medium, in response to execution by the processor or processing circuitry, causes the apparatus to further represent the peak range of each of the at least one identifying peak on the orthogonal plot with range indicia, with the second indicium of the range indicia of one of the sub-peaks also representing the first indicium of the range indicia of a next sub-peak of the intensity peak arrangement, the next sub-peak being one of a shoulder peak and a secondary peak associated with the one of the sub-peaks.

36. The computer-readable storage medium according to claim 31, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and further computer-readable program code stored in the computer-readable storage medium, in response to execution by the processor or processing circuitry, causes the apparatus to further represent the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot with a gradated shape having a maximum size of the shape for the characteristic intensity of the main peak and a lesser size of the shape for the characteristic intensity of each of the at least one sub-peak.

37. The computer-readable storage medium according to claim 31, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and further computer-readable program code stored in the computer-readable storage medium, in response to execution by the processor or processing circuitry, causes the apparatus to further represent the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot with a gradated shading having a maximum intensity of the shading for the characteristic intensity of the main peak and a lesser intensity of the shading for the characteristic intensity of each of the at least one sub-peak.

38. The computer-readable storage medium according to claim 31, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and further computer-readable program code stored in the computer-readable storage medium, in response to execution by the processor or processing circuitry, causes the apparatus to further represent the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot with a gradated color having a maximum intensity of the color for the characteristic intensity of the main peak and a lesser intensity of the color for the characteristic intensity of each of the at least one sub-peak.

39. The computer-readable storage medium according to claim 31, wherein the at least one identifying peak includes a main peak and at least one sub-peak, and further computer-readable program code stored in the computer-readable storage medium, in response to execution by the processor or processing circuitry, causes the apparatus to further represent the characteristic intensity of each of the at least one identifying peak on the retention time axis of the orthogonal plot with different shapes, including a first shape for the characteristic intensity of the main peak and a second shape for the characteristic intensity of one of the at least one sub-peak.

40. The computer-readable storage medium according to claim 31, wherein further computer-readable program code stored in the computer-readable storage medium, in response to execution by the processor or processing circuitry, causes the apparatus to further determine an area associated with any of the at least one identifying peak of the intensity peak arrangement for the selected ion, using an integration procedure, the determined area being associated with a relative quantity of an ion component corresponding thereto in the respective sample.

41. The computer-readable storage medium according to claim 40, wherein further computer-readable program code stored in the computer-readable storage medium, in response to execution by the processor or processing circuitry, causes the apparatus to further determine an identity peak for the selected ion from the at least one identifying peak, wherein determining an area comprises determining an area associated with the identity peak for the selected ion, using an integration procedure, the determined area of the identity peak being associated with a relative quantity of the selected ion corresponding thereto in the respective sample.

42. The computer-readable storage medium according to claim 31, wherein further computer-readable program code stored in the computer-readable storage medium, in response to execution by the processor or processing circuitry, causes the apparatus to further selectively toggle between the profile plot and the orthogonal plot of the intensity peak arrangement of at least one of the samples.

43. The computer-readable storage medium according to claim 31, wherein further computer-readable program code stored in the computer-readable storage medium, in response to execution by the processor or processing circuitry, causes the apparatus to further concurrently display the profile plot and the orthogonal plot of the ion peak arrangement of at least one of the samples.

44. The computer-readable storage medium according to claim 31, wherein further computer-readable program code stored in the computer-readable storage medium, in response to execution by the processor or processing circuitry, causes the apparatus to further superimpose the profile plots of the selected ion for at least a portion of the samples on a second across-sample plot.

45. The computer-readable storage medium according to claim 43, wherein further computer-readable program code stored in the computer-readable storage medium, in response to execution by the processor or processing circuitry, causes the apparatus to further form a first across-sample plot from the orthogonal plots of the plurality of samples, the first across-sample plot having the retention time axis and a sample indicia axis, and including a graphical representation of the orthogonal plots across the plurality of samples, and displaying the second across-sample plot concurrently with the first across-sample plot.