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

• US 8,219,328 B2
• Filed: 04/12/2010
• Issued: 07/10/2012
• Est. Priority Date: 05/18/2007
• Status: Active Grant

• Current Assignee: S-Matrix
• Original Assignee: S-Matrix
• Inventors: Verseput, Richard P.
• Primary Examiner(s): TSAI, CAROL S W
• Application Number:
  US12/758,769
• Publication Number:
  US 20100250147A1
• Time in Patent Office: 820 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 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 exchanges 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 response data sets are derived from said experimentation, wherein said one or more unique surrogate response data sets each have primary characteristics that include being numerically analyzable, being readily or directly obtainable when the inherent data loss occurs, being a response value for an experiment trial, and providing information on effects of changes made to said study factors.

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

3. The system of claim 2, 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.

4. The system of claim 1, wherein said means is a software application in communication with one or more instruments of said experimentation.

5. The system of claim 1, 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 an ultra-high performance liquid chromatograph (UHPLC).

6. The system of claim 2, further comprising a method of computing surrogate responses, wherein said method comprises:

setting one or more results characteristics in response to said controllable settings;

obtaining one or more results data sets from a data source of said system; and

determining unique surrogate responses to include but not be limited to Peak Count based surrogate responses and Peak Result based surrogate responses.

7. The system of claim 6, wherein the Peak Count based surrogate responses include a Total Peaks surrogate response and a Number of Peaks surrogate response, further wherein:

the Total Peaks surrogate response automatically determines a total number of peaks in a chromatogram, wherein the total number of peaks in the chromatogram 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; and

the Number 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 a number of peaks in a chromatogram with resolution ≧

X.

8. The system of claim 7 wherein the Peak Result based surrogate responses include a Max Peak # surrogate response and a Last Peak surrogate response, further wherein:

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

1”

automatically locates a largest peak in a given chromatogram using peak area and retrieves a resolution result for the located largest peak; and

the Last Peak surrogate response links to an existing result such as peak resolution, automatically locates a last eluted peak in a given chromatogram, and retrieves a resolution result for the last eluted peak.

9. The system of claim 8, wherein said method further comprises:

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.

10. The system of claim 9, wherein said value of X is determinable by a user through a graphical user interface.

11. The system of claim 9, 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 7, wherein said surrogate responses are trend responses having chromatographic quality.

13. The system of claim 12, 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 and are in direct relation to HPLC method development.

14. The system of claim 11, wherein said method further comprises:

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.

15. The system of claim 14, wherein said method further comprises:

determining an optimum performing combination of controllable settings or study factors for a next trial of said experimentation.

16. The system of claim 15, wherein said experimentation may include one or more experimentation processes comprising one or any combination of research, development, scientific and engineering processes.

17. The system of claim 16 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.

18. The system of claim 17 further comprising a Fusion AE or equivalent component.