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Implementing Chemometrics in PAT

Course Description

Some of the most profitable uses of chemometrics technologies to date have been in the development, deployment and support of multivariate Process Analytical Technologies (PAT). However, this application area involves some unique considerations, including regulatory compliance, on-line model deployment logistics, and model performance monitoring. Implementing Chemometrics in PAT is designed to familiarize the student with the various chemometrics tool and other associated tools that are needed for effective PAT applications. Deployment software demonstrations and PAT case studies will be used to help illustrate the course material. The course includes hands-on computer time for participants to work example problems using PLS_Toolbox and MATLAB.


Chemometrics I–PCA and Chemometrics II–Regression and PLS or equivalent experience.

Course Outline

  1. Background
    The typical PAT “Project Timeline”
      Regulatory IssuesReview of Six-Sigma and Quality by Design (QbD) principles
      Administrative and Interpersonal Issues
    • Review of Chemometrics Tools for PAT
      Design of Experiments (DOE)
      Exploratory Analysis methods (PCA, MCR)
      Model Building Methods
        Model Maintenance Tools- outlier detection
        The NEW Model Robustness Tool
      • Chemometrics in Exploratory PAT
        Goals: product and/or process development; scale-up
        Case Studies
      • Chemometrics to support PAT in Manufacturing
        Sampling issues, calibration protocols
        Cleaning “messy” data
        Developing and Optimizing Models
        Validating and Testing Models (QA)
        Model updating: “augment, or replace?”
        Calibration Transfer/Instrument Standardization
      • Model Deployment Logistics
        Review of Different Deployment Scenarios/”Landscapes” 
        Enabling IT Technologies 
        DCS Integration Issues 
        Organizational and Compliance Issues in Deployment
        Deployment Solutions 
        Implementation Checklists 
        Documentation, and Database management
      • 6. Examples 
        On-line deployment demos 
        Case Studies