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Chemometrics in Mass Spectrometry

Course Description

Chemometrics in Mass Spectrometry covers methods for dealing with the discontinuous spectra produced by MS. Hyphenated instruments, such as GC/MS and LC/MS are also discussed. Participants will learn how overlapping peaks, such as resulting from GC/MS, can be resolved into separate peaks for each of the components and their associated single component spectra using self modeling mixture analysis. The newly developed technique has the same functionality as the well known SIMPLISMA method. Methods for extracting high quality mass chromatograms from complex data such as resulting from LC/MS with electro spray will also be covered. Methods that extract small differences between very similar samples, such as different batches of the same material, will also be discussed.The course includes hands-on computer time for participants to work example problems using PLS_Toolbox.


Linear Algebra for ChemometriciansMATLAB for Chemometricians or equivalent experience. Students may also wish to read the following articles:

1) W. Windig. N.B. Gallagher. J.M. Saver and B.M. Wise, “A new approach for interactive self-modeling mixture analysis,” Chemom. Intell. Lab. Syst., 77, 2005, 85-96.

2) W. Windig, “The use of the Durbin-Watson criterion for noise and background reduction of complex Liquid Chromatography/Mass spectrometry data and a new algorithm to determine sample differences,” J. Chemom. Intell. Lab. Syst., 77, 1005, 106-214.

Course Outline

  1. Self-modeling Mixture Analysis and Self-modeling Curve Resolution
    – Pure variable method
    – Pure spectrum method
  2. CODA (COmponent Detection Algorithm)
    – the Durbin and Watson criterion
    – extracting high quality mass chromatograms
  3. COMPARELCMS for Extracting Differences Between Similar Samples
    – A new simpler algorithm
  4. Self modeling image analysis
  5. Conclusions 
  6. Homework and Example Problems