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Uncertainty Estimation and Figures of Merit for Multivariate Calibration

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Chemistry International -- Newsmagazine for IUPAC
From the journal Chemistry International -- Newsmagazine for IUPAC Volume 27 Issue 3

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Uncertainty Estimation and Figures of Merit for Multivariate Calibration

With the ever-increasing sophistication of analytical instruments, multivariate calibration methods are continually evolving, each with its own underlying assumptions and statistical properties. The main purpose of these methods is to produce valid predictions from highly unselective data (e.g., the quantification from near-infrared spectra). A wide variety of multivariate methods have been developed, broadly classified in terms of the tensorial order of the instrumental data. Important conceptual differences exist between first-order methods employing vector data, and second-order methods using matrix data, particularly since the latter make possible the quantification in the presence of unknown interferents. This is also reflected in the approaches followed for the estimation of figures of merit.

While univariate calibration leads to relatively simple models, and the associated uncertainty estimation and figures of merit are thoroughly covered in several official documents, multivariate calibration does not enjoy a similar status in this regard. Uncertainty estimation and figures of merit for multivariate calibration methods have become subjects of active research, especially in the field of chemometrics.

This work is intended as an introduction to multivariate calibration from a chemometrics perspective and as a review of the various proposals to generalizing the well-established univariate methodology to the multivariate domain.

Uncertainty and figures of merit are subjects of interest to IUPAC’s Analytical Chemistry Division, as established within the general aims of the Division, and also in the terms of reference of its Interdivisional Working Party on Harmonization of Quality Assurance.

For more information and comments contact the Task Group Chairman Alejandro C. Olivieri <aolivier@fbioyf.unr.edu.ar>.

www.iupac.org/projects/2004/2004-041-1-500.html

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Published Online: 2009-09-01
Published in Print: 2005-05

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https://doi.org/10.1515/ci.2005.27.3.19b

Articles in the same Issue

  1. From the Editor
  2. Contents
  3. Looking Back and Pondering the Future
  4. Joseph Priestley: Radical Thinker
  5. CHEMRAWM XII: Exploring Solutions to Africa’s Food Crisis
  6. Emerging Issues in Developing Countries
  7. Simples and Compounds
  8. The IUPAC Poster Prize Program
  9. Making an imPACt
  10. Subcommittee Members Teach Short Course on Medicinal Chemistry
  11. Remembering Prominent IUPAC Members
  12. Public Understanding of Science: Identifying IUPAC’s Niche
  13. Uncertainty Estimation and Figures of Merit for Multivariate Calibration
  14. A Joint OPCW–IUPAC Project on Education and Outreach Regarding Chemical Weapons
  15. Categorizing Hydrogen Bonding and Other Intermolecular Interactions
  16. Comparable pH Measurements by Metrological Traceability
  17. Equilibria in Solution: A Software Aid
  18. Provisional Recommendations
  19. Practical Guide to Measurement and Interpretation of Magnetic Properties (IUPAC Technical Report)
  20. An Ontology on Property for Physical, Chemical, and Biological Systems
  21. Spectroscopy of Partially Ordered Macromolecular Systems
  22. Coordination Chemistry
  23. Polymer Networks 2004
  24. Trace Elements in Food
  25. Chemical Education and Sustainable Development
  26. Chemistry for Agriculture
  27. Chemical Thermodynamics
  28. Analytical Spectroscopy
  29. Radiochemistry
  30. Ionic Polymerization
  31. Polymer Science
  32. Mark Your Calendar
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