System and method for automating scientific and engineering experimentation for deriving surrogate response data

• US 7,613,574 B2
• Filed: 05/18/2007
• Issued: 11/03/2009
• Est. Priority Date: 10/28/2005
• Status: Active Grant

• Current Assignee: S-Matrix
• Original Assignee: S-Matrix
• Inventors: Verseput, Richard P.
• Primary Examiner(s): TSAI, CAROL S W
• Application Number:
  US11/750,961
• Publication Number:
  US 20070239829A1
• Time in Patent Office: 900 Days
• Field of Search: 702/19, 702/32, 435/325, 435/6, 435/91.2, 436/86, 707/1, 700/100, 709/217, 709/204
• US Class Current: 702/32
• CPC Class Codes: G01N 2030/8804 automated systems
• CPC Class Codes: G01N 30/8658 Optimising operation parameters
• CPC Class Codes: G01N 30/8696 Details of Software
• CPC Class Codes: G01N 30/88 Integrated analysis systems specially adapted therefor, not covered by a single one of the groups G01N30/04 - G01N30/86
• CPC Class Codes: G06F 2111/08 Probabilistic or stochastic CAD
• CPC Class Codes: G06F 30/00 Computer-aided design [CAD]
• CPC Class Codes: G06Q 10/00 Administration; Management
• CPC Class Codes: Y10S 707/99931 Database or file accessing

Abstract

The present invention provides a system and method for automatically deriving unique surrogate response data from experiment results in which inherent data loss occurs in a sufficient number of the samples to disallow quantitative effects estimation at the experimenter'"'"'s desired level of confidence for statistical significance. In part, the unique surrogate response data sets of the present invention have four primary characteristics including: each is numerically analyzable; each may be more readily or directly obtained in which inherent data loss occurs; each provides a response value for an experiment trial; and each provides information on the effect of the change made to the process or system that would have been obtainable if the experiment samples had had no inherent data loss.

Claims

1. An automated system for reducing inherent data loss associated with experimentation comprising:

an automated experimentation platform (AEP) for automating one or more experimentation processes; and

;

a generalized exchange module (GEM) for automating data exchanges between said AEP and one or more target applications and for enabling the data exchange to be generic with one or more attached components including any of instrumentation, device, software application or ICP, and

a means for selectively predetermining study factors for said experimentation, wherein one or more unique surrogate data sets are derived from said experimentation;

wherein said study factors are inclusive of one or more controllable settings or controllable parameters;

wherein said controllable settings include one or more of any instrument settings, controllable features of instrumentation, variable characteristics of experimentation, processes of experimentation, or experimental factors in accordance with said experimentation;

wherein said means is a software application in communication with one or more instruments of said experimentation;

wherein said means is a software application in communication with one or more instruments of said experimentation;

wherein said system includes a high-performance liquid chromatograph (HPLC);

further comprising the method of computing at least one surrogate response.

2. The system of claim 1, wherein said one or more unique surrogate data sets comprise of at least one primary characteristic.

3. The system of claim 2, wherein said primary characteristic is one or more of being numerically analyzable, being more readily or directly obtained in cases in which inherent data loss occurs, being a response value for an experiment trial or providing information on the effect of the change made to said experimentation study factors.

4. The system of claim 1, wherein said method includes the steps of:

(i) setting one or more results characteristics in response to said controllable settings,

(ii) obtaining one or more results data sets from a data source of said system,

(iii) determining a total number of a first referenced data in a chromatogram in reference to said results, and

(iv) determining a number of a second referenced data in a chromatogram with resolution ≧

X

wherein said first and second referenced data constitute said two surrogate responses.

5. The system of claim 1, wherein said method includes the steps of:

(i) setting one or more results characteristics in response to said controllable settings,

(ii) obtaining one or more results data sets from a data source of said system,

(iii) determining a total number of peaks in a chromatogram in reference to said results (“

Total Peaks”

), and

(iv) determining a number of peaks in a chromatogram with resolution ≧

X (“

Resolved Peaks”

)

wherein said Total Peaks and Resolved Peaks constitute said two surrogate responses.

6. The system of claim 5 wherein said one or more results data sets are obtained in reference to a said HPLC.

7. The system of claim 6 wherein said method steps of determining include computing means.

8. The system of claim 7 further comprises the step of obtaining multiple responses at one or more predetermined times in relation to one or more predetermined values of X, wherein said value of X may be either a default value or predetermined.

9. The system of claim 8, wherein said value of X is 1.5.

10. The system of claim 8, wherein said value of X is determinable by a user through a graphical user interface.

11. The system of claim 10, further comprising a wizard application in which said system is operable in response to selection of one or more controllable parameters of results characteristics determined by a user.

12. The system of claim 11, further comprising the steps for said method of defining one or more settable controllable parameters of results characteristics in a wizard, automatically gathering data information in relation to said settable controllable parameters or results characteristics sought, and determining automatically an adjustment to controllable settings of said attached components for each relevant experimental trial of said experimentation.

13. The system of claim 4 wherein said surrogate responses are trend responses having chromatographic quality.

14. The system of claim 13 wherein said trend responses are provided in terms of compound separation for improved accuracy in measurement of one or more compound amounts in a sample for said experimentation.

15. The system of claim 14, further comprising the steps for said method of defining one or more settable controllable parameters or results characteristics in a wizard, automatically gathering data information in relation to said settable controllable parameters or results characteristics sought, and determining automatically an adjustment to controllable settings of said attached components for each relevant experimental trial of said experimentation, and wherein said trend responses are in direct relation to an HPLC method development.

16. The system of claim 15 wherein said method further comprises the step of determining an optimum performing combination of controllable settings or study factors for a next trial of said experimentation.

17. The system of claim 16, wherein said experimentation may include one or more experimentation processes comprising one or any combination of research, development, scientific and engineering processes.

18. The system of claim 16, wherein said experimentation may include one or more experimentation processes for isolating one or more compounds or determining the presence or absence of one or more impurities.

19. The system of claim 18 wherein further comprising a Fusion AE or equivalent component.

20. An system for reducing inherent data loss associated with experimentation capable of automatically deriving one or more surrogate response data sets for a defined set of experimentation comprising:

an automated experimentation platform (AEP) for automating one or more discrete experimentation process steps; and

a generalized exchange module (GEM) for automating data exchanges between the said AEP and one or more target applications and for enabling the data exchange to be generic with one or more of any attached HPLC systems, device, software applications and ICP, and

a software application wizard having selectable parameters and being in communication therewith for selectively predetermining study factors for said experimentation,

wherein a primary characteristic of said one or more response data sets is one or more of being numerically analyzable, being more readily or directly obtained in which inherent data loss occurs, being a response value for an experiment trial or providing information on the effect of the change made to said experimentation, wherein the system includes computing at least two surrogate responses by;

(i) setting one or more user characteristics in response to said controllable settings,

(ii) obtaining one or more results data sets from an data source of said system,

(iii) determining a total number of a first referenced data in a chromatogram in reference to said results, and

(iv) determining a number of a second referenced data in reference to said first referenced data in a chromatogram with resolution ≧

X

wherein said one or more results data sets are obtained in reference to a said HPLC system,

and wherein said system and HPLC systems are operable in response to selection of one or more selectable parameters as input to said system.

21. The system of claim 20, further comprising the steps of automatically gathering data information in relation to said selectable parameters, and determining automatically an adjustment to controllable settings of said attached HPLC system for each relevant experimental trial of said set of experimentation.

22. The system of claim 21 wherein said trend responses are provided in terms of compound separation for improved accuracy in measurement of one or more compound amounts in a sample of said set of experimentation.

23. The system of claim 22 further comprising the step of computing an optimum performing combination of controllable settings or study factors for said set of experimentation.

24. The system of claim 23, wherein said set of experimentation may include one or more experimentation processes comprising one or any combination of research, development, scientific and engineering processes.

25. The system of claim 24, wherein said set of experimentation may include one or more experimentation processes for isolating one or more compounds or determining the presence or absence of one or more impurities.

26. The system of claim 25 in which the step of adjusting is performed electronically between trials.

27. The system of claim 26 comprising an ICP.

28. The system of claim 27 wherein said ICP automatically detects and communicates data associated with one or more absorbance measurements made during each experimental run of an trial in a set of experimentation.

29. The system of claim 28 further comprising the step of automatically generating a chromatograph in response to the said settings.

30. A method for reducing inherent data associated with experimentation comprising automatically deriving one or more surrogate response data for a defined set of experimentation having the steps of:

automating one or more discrete experimentation process steps; and

automating data exchanges between an AEP and one or more target applications, for enabling the data exchange to be generic with one or more of any attached components inclusive of any hardware software, HPLC system, software applications and ICP, and

generating surrogate responses in relation to selectable parameters in relation to study factors for said experimentation, wherein said generating step further comprising the steps of;

(i) setting one or more results characteristics in response to said controllable settings, (ii) obtaining one or more results data sets from an data source, (iii) determining a total number of a first referenced data in a chromatogram in reference to said results, and (iv) determining a number of a second referenced data in reference to said first referenced data in a chromatogram with resolution ≧

X.

31. The method of claim 30 wherein said first reference data and said second reference data are not equivalent.

32. The method of claim 30 wherein said one or more results data sets are obtained in reference to a said HPLC system, and wherein said HPLC system is operable in response to a selection of one or more selectable parameters as input to said method.

33. The method of claim 31, further comprising the steps of automatically gathering data information in relation to said selectable parameters, and determining automatically an adjustment to controllable settings of said HPLC system for each relevant experimental trial of said experimentation.

34. The method of claim 33 wherein said surrogate responses are trend responses.

35. The method of claim 34 wherein said trend responses are further provided in terms of compound separation for improved accuracy in measurement of one or more compound amounts in a sample of said set of experimentation.

36. The method of claim 35 further comprising the step of computing an optimum performing combination of controllable settings of study factors for said experimentation.

37. The method of claim 36, wherein said experimentation may include one or more experimentation processes comprising one or any combination of research, development, scientific and engineering processes.

38. The method of claim 36, wherein said set of experimentation may include one or more experimentation processes for isolating one or more compounds or determining the presence or absence of one or more impurities.

39. The method of claim 38 in which the step of adjusting is performed electronically between trials.

40. The method of claim 39 further comprising an ICP.

41. The method of claim 40 further comprising the step of automatically detecting and communicating data associated with one or more absorbance measurements made by the ICP during each experimental run of a trial in said experimentation.

42. The method of claim 41 further comprising the step of automatically generating a chromatograph in response to the said settings.

43. The method of claim 42 wherein the method is a phased approach is suite of experimental trials.

44. The method of claim 43 wherein the trend responses identify settings for experimentation for setting of controllable parameters in experimentation.

45. The method of claim 44, wherein the controllable parameters identified include one or more of Column Type, Organic Solvent Type, Gradient Conditions, and pH.

46. The method of claim 45, further comprising the step of executing a second experimentation trial setting constant one or more controllable parameters identified so as to optimize an HPLC instrument approach.

47. A computer readable medium containing program instructions for reducing inherent data associated with experimentation comprising automatically deriving one or more surrogate response data for a defined set of experimentation comprising:

automating one or more discrete experimentation process steps; and

automating data exchanges between an AEP and one or more target applications, for enabling the data exchange to be generic with one or more of any attached components inclusive of any hardware software, HPLC system, software applications and ICP, and

generating surrogate responses in relation to selectable parameters in relation to study factors for said experimentation, wherein said generating step further comprising the steps of;

(i) setting one or more user characteristics in response to said controllable settings, (ii) obtaining one or more results data sets from an data source, (iii) determining a total number of a first referenced data in a chromatogram in reference to said results, and (iv) determining a number of a second referenced data in reference to said first referenced data in a chromatogram with resolution ≧

X.

48. The medium of claim 47 further comprising program instructions for executing a second experimentation trial setting constant one or more controllable parameters identified so as to optimize an HPLC instrument approach.

49. A system for reducing inherent data loss associated with experimentation which automatically derives one or more unique surrogate response data set for experimentation comprising:

one or more target applications and for enabling data exchange to be generic with one or more attached components including any of instrumentation, device, software application or ICP,

a means for selectively predetermining study factors for said experimentation;

a generalized data exchange module (GEM) that (a) imports (i) experiment type definitions specific to an experimental environment or area of application, (ii) device setup and control definitions of all involved instruments, devices, and ICPs, (iii) analysis template definitions specific to individual subroutine complement and sequence requirements, and (iiii) reporting template definitions specific to individual user and area of application requirements;

the definitions enabled to be independently developed according to public data structures without the need for programming, and (b) automates data exchanges between the automated experimentation platform (AEP) and various external software applications, instruments, devices, and ICPs and contains a public interface for allowing the data exchanges to be generic; and

an automated experimentation platform (AEP) that contains (a) an experiment setup interface that dynamically configures to the defined experiment types and their involved instrument platforms and devices, (b) an analysis setup interface that dynamically configures to the defined complement and sequence of subroutines selected from an internal library, (c) a report setup interface that dynamically configures to the defined report data and results complement and sequence settings, (d) design of experiments (DOE) engines that generate statistically designed experiments correct to the defined experiment types and their involved instrument platforms and devices, and (e) numerical analysis, graphing, optimization, and reporting software engines that process data and results from external software applications, instruments, devices, and ICPs, execute data analysis processes according to the defined complement and sequence of analysis subroutines settings, and construct reports according to the defined report data and results complement and sequence settings.