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

• US 8,577,625 B2
• Filed: 07/09/2012
• Issued: 11/05/2013
• 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:
  US13/544,569
• Publication Number:
  US 20130013221A1
• Time in Patent Office: 484 Days
• Field of Search: 702/19, 702/32, 435/325, 435/6, 435/7.1, 435/91.2, 700/100, 709/204, 709/217, 436/60, 436/86, 434/365, 434/118, 434/276, 434/322
• 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 that produces one or more unique surrogate response data sets, the system comprising:

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

a generalized exchange module (GEM) for automating data exchanges between the AEP and target applications and for enabling the data exchanges to be generic with one or more attached components; and

a software application for setting one or more results characteristics in response to controllable settings of predetermined study factors and obtaining one or more results data sets from a data source of the system to produce the one or more unique surrogate response data sets that are obtainable when the inherent data loss occurs.

2. The system of claim 1, wherein the one or more attached components include any of instrumentation, device, software application, and instrument control program (ICP).

3. The system of claim 1, wherein the one or more unique surrogate response data sets each have primary characteristics that include any of being numerically analyzable, being a response value for an experiment trial, and providing information on effects of changes made to the study factors.

4. The system of claim 1, wherein the controllable settings include any of instrument settings, controllable features of instrumentation, variable characteristics of experimentation, processes of experimentation, and experimental factors in accordance with the experimentation.

5. The system of claim 1, wherein the software application is in communication with the experimentation.

6. The system of claim 1, further comprising:

a liquid chromatograph (LC), wherein the LC is any of a high-performance liquid chromatograph (HPLC) and an ultra-high performance liquid chromatograph (UHPLC).

7. The system of claim 1, further comprising a method of computing surrogate responses, the method comprising:

determining unique surrogate responses to include any of Peak Count based surrogate responses and Peak Result based surrogate responses.

8. The system of claim 7, 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 “

integrated”

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

the Number of Peaks surrogate response, when linked to an existing result by an operator and a value of X, will automatically determine a number of peaks in a chromatogram with resolution ≧

X.

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

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

1”

automatically locates a largest peak in a 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, automatically locates a last eluted peak in a chromatogram, and retrieves a resolution result for the last eluted peak.

10. The system of claim 9, wherein the method further comprises:

obtaining multiple surrogate responses using one or more predetermined trend response operators with associated values of X, wherein the value of X is any of a default, predetermined, or user entered value.

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

12. The system of claim 10, further comprising:

a wizard application in which the system is operable in response to selection of one or more controllable settings of results characteristics determined by a user.

13. The system of claim 8, wherein the surrogate responses are trend responses having chromatographic quality.

14. The system of claim 13, wherein the trend responses are provided in terms of compound separation for improved accuracy in measurement of one or more compound amounts in a sample for the experimentation and are in direct relation to HPLC method development.

15. The system of claim 12, wherein the method further comprises:

defining one or more controllable settings in the wizard application;

automatically gathering data information in relation to the defined controllable settings; and

determining automatically an adjustment to the one or more attached components for each relevant experimental trial of the experimentation.

16. The system of claim 15, wherein the method further comprises:

determining an optimum performing combination of any of controllable settings and study factors for a next trial of the experimentation.

17. The system of claim 16, wherein the experimentation includes any of research, development, scientific, and engineering processes.

18. The system of claim 17, wherein the experimentation includes processes to separate compounds and determine a presence or absence of impurities.

19. The system of claim 18, further comprising a Fusion AE component.