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Chemometrics On-line Initiative (COLI) A CPAC Industry Initiative

COLI is a CPAC-sponsored initiative aimed at enabling the effective use of chemometrics techniques for on-line process analytics. We address the practical difficulties in implementing these tools in an on-line environment and provide standardized protocols, data formats, and model formats to ensure efficient and safe implementation of chemometric models in run-time environments.

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Chemometrics On-line Initiative (COLI) A CPAC Industry Initiative

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

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

  3. 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.

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

  5. What is being done now? • Instrument vendor software approach • Third-Party software solutions

  6. 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.

  7. 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

  8. 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

  9. 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.

  10. 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!

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

  12. 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….

  13. 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

  14. 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”

  15. 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

  16. 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

  17. 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 2002 - face to face meeting

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