Process Chemometrics

Course Description

Some of the most profitable uses of chemometrics technologies to date have been in the process environment. The combination of process chemometrics with analytical techniques is now commonly referred to as Process Analytical Technology (PAT). However, this application area involves some unique considerations, including regulatory compliance, on-line model deployment logistics, and model performance monitoring. Process Chemometrics 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”
      exploration, understanding, development, deployment, support
    Regulatory Issues
      CFR Part 11 Compliance (Pharma)
    Review of Six-Sigma and Quality by Design (QbD) principles
    Administrative and Interpersonal Issues
  2. Review of Chemometrics Tools for PAT
    Design of Experiments (DOE)
    Exploratory Analysis methods (PCA, MCR)
    Model Building Methods
      Inverse regression (MLR, PLS)
      Direct regression (CLS, and extensions thereof)
    Model Maintenance Tools- outlier detection
    The NEW Model Robustness Tool
  3. Chemometrics in Exploratory PAT
    Goals: product and/or process development; scale-up
    Case Studies
  4. 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
  5. 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. 6. Examples
    On-line deployment demos
    Case Studies