IFPAC 2002 San Diego, CA January 23, 2002 Chemometrics On-line Initiative (COLI) A CPAC Industry Initiative David Marrow, ExxonMobil Chemical and Charles Miller, DuPont

Our Mission: To facilitate the successful application of existing and new Chemometric techniques for on-line Process Analytics for on-line Process Analytics

Background  It has long been shown that Chemometrics has the capability of improving the functionality of real-time process analysis, because of its well-documented capability of converting non-selective analyzer data into information  Unfortunately, we believe that much of this potential has yet to be realized, due to the practical difficulties in implementing chemometrics tools in an on-line environment  In response to this, the Chemometics On-Line Initiative (COLI), sponsored by CPAC, has been established.

Off-Line versus On-Line Environment Off-line environment On-line environment

What is being done now?  Instrument vendor software approach  Third-Party software solutions

Instrument Vendor Software Approach  Because the off-line modeling and on-line implementation environments are contained within the same software, transferability of models for run-time implementation is (presumably..) greatly facilitated  Historically, with “simpler” chemometric tools, this approach has worked reasonably well  However, it has become increasingly difficult for instrument vendors to supply all of the chemometrics tools that are in demand- for both the off-line and on-line environments –repertoire of chemometric “tools” that are available –essential model-building peripherals (such as data cleaning, editing, data and model management) in the off-line environment –model diagnostics and updating capabilities in the on-line environment.

Third Party Software Solutions  If instrument vendor’s software is not capable, use a third party chemometrics software to develop models in the off- line environment  Then, write custom run-time software to implement the model in the on-line environment  However, this approach also has several problems associated with it: –programming resources required –closed architecture limits access to “alternative” Chemometric techniques –solutions not generally transferable between applications –support issues with regard to the run-time software –difficult to implement in many cases, due to closed architecture of instrument vendor software

What are the issues?  Closed architecture of analyzer vendor software  Closed architecture of third party chemometric development software platforms  Stability of the runtime predictor software  Clear definition of “boundaries” on overall system support responsibilities for instrument vendors, chemometrics software vendors, and any third-party software/hardware producers

What is our Vision?  an “openly” available system in which one could efficiently and safely implement chemometric models in a run-time environment, regardless of both the off-line modeling environment and the on-line instrument environment, through: –specification of a run-time data processing platform –run-time data processing protocols –standardized data formats, and –standardized model formats,  develop a mechanism to develop, adapt, test and apply Chemometric techniques for on-line process analysis.

Our Strategy  NOT to develop, maintain or support any software!  Supply vendors with preferred data formats, processing protocols, etc; and let them develop their own solutions!

Development Environment 1 Development Environment 2 Development Environment 3 Development Environment 4 Instrument Type 1 Instrument Type 2 Instrument Type 3 Instrument Type 4 Run-time Data Processing Platform Model X-lator Model X-lator Model X-lator Model X-lator expression guidelines for run-time models Standard run-time data processing protocols Link to ext.data processing Link to ext.data processing Link to ext.data processing Link to ext.data processing Standard I/O protocol and syntax for run-time data processing requests COLI Mechanism Model To control system

Survey of Current Solutions  Chemometrics vendor run-time predictor software –Infometrix –CAMO –Eigenvector –Mathworks  “In-house” solutions –MSPC application (DuPont) –Unique analyzer vendor solutions –etc….

COLI Deliverables  standard data format  standard model formats/model “expression” in run-time environment  a data base of standardized algorithms and coding (for a selected list of chemometrics tools)  an evaluation of candidate run-time platforms (existing and potential) with respect to current and future capabilities  uniform model for users, analyzer and chemometric software vendors

Anticipated COLI Benefits  Easier, less costly implementation of chemometrics methods for real-time usage  All COLI-developed standards will be public domain  Will enable more careful implementation of chemometrics for on-line applications  Will be easier to test new chemometric methods in an on- line environment  COLI-developed standards could also be applied to real- time process chemometrics and laboratory analyzers  Easier “compartmentalization” of off-line modeling, real- time data processing, and on-line instrument functions –thus facilitating the assignment of maintenance and support responsibilities, –and allowing modeling and instrument vendors to focus on “what they do best”

The COLI Steering Team- thus far...  Sponsors –CPAC- Dave Veltkamp  Leaders –Dave Marrow, Chuck Miller  Industrial “End-Users” –6 companies currently represented  Chemometrics Software vendors –4 represented (Infometrix, CAMO, The Math Works, Eigenvector Technologies)  Instrument vendors –3 represented (Kaiser, Orbital, Foss)  Academia –U. Delaware

Current Status  Mission statement completed  Steering team formed  Survey of current on-line solutions  End-user questionnaire being developed  Face-to-face meeting at FACSS 2001  Planned meeting at IFPAC 2002 (San Diego)  Standard Data Set Object for PLS Toolbox (Matlab) developed by Eigenvector

Path Forward  Complete questionnaire, distribute to end-users  “Nail down” the scope of effort  Finalize steering team –ensure good distribution of 4 sectors: end-users, instrument vendors, software/chemometrics vendors, and academia  IFPAC face to face meeting