An Introduction to Chemometrics

Text of the Presentation

Slides

Agenda

Definitions of specialized terms

• Chemometrics
• Multivariate Analysis
• Pattern Recognition and Cluster Analysis
• N-Dimensional Space (hyperspace)
• Projection and Mapping

General Areas of Chemometrics

• Techniques for collecting good data
  • Statistics
  • Optimization of experimental parameters
  • Calibration
  • Resolution
  • Signal processing

• Techniques for extracting info from good data
  • Statistics
  • Modeling and parameter testing.
  • Structure-property/activity relationship estimation
  • Principal components analysis
  • Pattern recognition

• Spectral library searching and comparison
• Artificial intelligence

Methodology

• Plan the experiment yourself
• Begin to take data
• Transfer and verify data
• Perform exploratory data analysis
• Chemometric inquiry phase
• Review carefully all results obtained

Illustrative Example - Forensic Analysis of Whiskey

• Introduction - Problem
• Sample Gas Chromatograph of a Scotch sample
• Goals
• Principal Components Analysis
• K-nearest Neighbors Analysis
• Linear Discriminant Analysis
• Analysis of results
• Conclusion

Avoiding pitfalls

• Don't expect something for/from nothing
• Keep your eyes and mind open

Good information sources

A related link from Infometrix, Inc.

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