SYSTEM AND METHOD FOR AUTOMATING SCIENTIFIC AND ENGINEERING EXPERIMENTATION FOR DERIVING SURROGATE RESPONSE DATA

• US 20100250147A1
• Filed: 04/12/2010
• Published: 09/30/2010
• Est. Priority Date: 05/18/2007
• Status: Active Grant

• Current Assignee: S-Matrix
• Original Assignee: S-Matrix
• Inventors: VERSEPUT, Richard P.
• Granted Patent: US 8,219,328 B2
• Time in Patent Office: Days
• US Class Current: 702/32
• CPC Class Codes: G01N 30/8693 Models, e.g. prediction of retention times, method development and validation
• 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

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 one or more of four primary characteristics including: each is numerically analyzable; each may be readily or directly obtained when inherent data loss occurs; each provides a response value for an experiment trial; and each provides information on the effect of a 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;

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.

2. The system of claim 1, wherein said one or more surrogate response 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 readily or directly obtainable 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 study factors are inclusive of one or more controllable settings or controllable parameters.

5. The system of claim 4, 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.

6. The system of claim 5, wherein said means is a software application in communication with one or more instruments of said experimentation.

7. The system of claim 6, wherein said system includes a liquid chromatograph (LC), wherein the LC can be one of several types of LC including a high-performance liquid chromatograph (HPLC) or ultra-high performance liquid chromatograph (UHPLC).

8. The system of claim 7 further comprising a method of computing at least one surrogate response.

9. The system of claim 8, 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, and

(iii) determining unique surrogate responses to include but not be limited to Peak Count based responses and Peak Result based responses;

two examples of Peak Count based surrogate responses are Total Peaks and No. of Peaks;

as used herein the “

Total Peaks”

surrogate response operates to automatically determine the total number of peaks in a chromatogram;

the Total Peaks number is typically the number of “

integrated”

peaks obtained from a chromatogram that has been reprocessed based on user set minimum peak height and/or minimum peak area thresholds;

as used herein the “

No. of Peaks”

surrogate response, when linked to an existing result such as peak resolution by an operator such as ≧ and

a value of X, will automatically determine the number of peaks in a chromatogram with resolution ≧

X;

examples of Peak Result based operators are Max Peak # and Last Peak;

as used herein, when the “

Max Peak #”

surrogate response is linked to an existing result such as peak resolution and assigned a value of one (1) for #, the Max Peak “

1”

surrogate response will automatically locate the largest peak in a given chromatogram, using peak area as the basis of identifying the largest peak, and automatically retrieve the resolution result for that peak;

likewise when the “

Last Peak”

surrogate response is linked to an existing result such as peak resolution, it will automatically locate the last eluted peak in a given chromatogram, and automatically retrieve the resolution result for that peak wherein said referenced trend response data constitutes surrogate responses.

10. The system of claim 9 wherein said one or more results data sets are obtained in reference to an LC.

11. The system of claim 10 further comprises the step of obtaining multiple surrogate responses using one or more predetermined trend response operators with associated values of X, wherein said value of X may be either a default, predetermined, or user entered value.

12. The system of claim 11, wherein said value of X is determinable by a user through a graphical user interface.

13. The system of claim 11, 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.

14. The system of claim 9 wherein said surrogate responses are trend responses having chromatographic quality.

15. The system of claim 14 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.

16. The system of claim 13, 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 HPLC method development.

17. The system of claim 16 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.

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

19. The system of claim 18 wherein said experimentation may include one or more experimentation processes for separating one or more compounds or determining the presence or absence of one or more impurities or degradants.

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