E22-15: An Introduction to Quantitative Spectroscopic Analysis

One-Day Course:
Monday, Nov. 14; 8:30am – 5:00pm

Deborah A. Peru, DP Spectroscopy and Training, LLC, Lebanon, NJ

This course is designed to provide practical information for the development of quantitative spectroscopic methods.  The course provides an overview of basic statistics, method development fundamentals, and common quantitative techniques.  Additionally, the course provides practical considerations in measurement error, defining the problem, selecting the right spectroscopy technique and wavelength(s), use of preprocessing tools, and validation requirements to ensure compliance with guidelines.   Applications and thought questions are included to emphasize key principles. Methods discussed can be used for R&D problem solving, product and process understanding, quality assurance and control testing of finished products, and in-process analysis. Gas phase applications are not discussed. The course is taught from an applications perspective and provides many tips the learner can begin using immediately in the workplace. Applications are included throughout the lessons.

This introductory course is ideally suited for scientists new to the field of quantitative spectroscopy and anyone who wants to expand their knowledge of developing and implementing spectroscopic methods for analysis of key ingredients and components in products.  This course is intended for scientists, process engineers, and managers supervising the development and use of spectroscopic instruments in – R&D, quality, and manufacturing:R&D Managers, Scientists, and Engineers (all fields – pharma, chemical, forensics, food, environmental, Etc.)
– QA/QC personnel
– Process analytical technology (PAT) personnel

  1. Introduction to Quantitative Spectroscopic Analysis
    a. What is quantitative spectroscopic analysis?
    b. When and where is it used
    c. Defining the problem
  2. Types of Measurement Error
    a. Random error and Its sources
    b. Signal-to-Noise
    c. Systematic error
    d. Other sources
  3. Statistics for Spectroscopists
    a. Describing the independent (X block) variables
    b. Describing the dependent (Y block) Variables
    c. Analyzing residual plots
    d. Introduction to chemometric methods
  4. Designing the Method
    a. Developing a calibration protocol
    b. Calibration design strategies (including DOE)
    c. Choosing the appropriate instrument “Fit for Purpose”. Fundamental review of spectroscopy techniques (Mid-IR, Near-IR, Raman, UV/Vis, fluorescence)
    d. Project management tips
  5. Types of Quantitative Methods
    a. Variable extraction methods: Peak area, Peak ratio, MCR
    b. Variable transformations (including colorimetry)
    c. Fundamentals of CLS, MLR
    d. Basics of Chemometrics (PCA, PCR, PLS)
    e. Preprocessing techniques
  6. Variable Selection Strategies
    a. Benefits & types of variable selection strategies
    b. Case study examples
  7. Validation (USP/FDA Guidelines)
    a. Accuracy & recovery
    b. Linearity
    c. Specificity
    d. Precision (repeatability & Intermediate robustness)
    e. Real-world implementation strategy
  8. Wrap Up
    a. Summary & final remarks
    b. Final Q&A

Deborah Peru
(M.B.A., Nutritional Science, B.S., Chemistry B.A.)  is the Owner and President of DP Spectroscopy & Training LLC.  She has over 37 years in industrial R&D and process analytical technology (PAT) experience in the petrochemical, specialty chemical, consumer products, and pharmaceutical industries.   Ms. Peru research focused in developing near infrared, mid-infrared, Raman, and SERS methods for laboratory and in-line measurements. Her PAT experience also includes use of laboratory reactors and in-situ particle size analyzers for optimizing products & processes for improved yield, stability and performance. Her experience includes developing both qualitative and quantitative models for quality assurance, problem solving, understanding ingredient interactions, manufacturing cost savings, and finished product testing.  Ms. Peru also managed projects pertaining to development of light-based devices for clinical testing of consumer products. Ms. Peru is a past Chair, and current Secretary of the New York/New Jersey Regional Section of the Society for Applied Spectroscopy (SAS) and is the recipient of the 2019 SAS Distinguished Service Award.