I  U  P  A  C






News & Notices

Organizations & People

Standing Committees

Divisions

Projects
..current
..completed
..new
..information

Reports

Publications

Symposia

AMP

Links of Interest

Search the Site

Home Page

 

 

Project

Analytical Chemistry Division (V)

 

Number: 2004-041-1-500

Title: Uncertainty estimation and figures of merit for multivariate calibration

Task Group
Chairman:
Alejandro C. Olivieri

Members: Ricard Boqué, Nicholaas (Klaas) M. Faber, Joan Ferré, John H. Kalivas, and Howard Mark

Completion Date: 2006 - project completed

Objective:
To provide chemists in general, and analytical chemists in particular, with an introduction to uncertainty propagation and figures of merit in multivariate calibration from a chemometrics perspective, and to review the various proposals to generalizing the well-established univariate methodology to the multivariate domain.

The work is intended as a continuation (i.e., Part 3) of the IUPAC series of Technical Reports "Guidelines for calibration in analytical chemistry", Part 1, Fundamentals and single component calibration, Pure Appl. Chem. 1998, 70, 993-1014, and Part 2, Multispecies calibration, Pure Appl. Chem. 2004, 76, 1215-1225.

Description:
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 it 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 Analytical Chemistry Division, and also in the Terms of Reference of its Interdivisional Working Party on Harmonization of Quality Assurance.

Progress:
Project completed - IUPAC Technical Report published in Pure Appl. Chem. 78(3), 633-661, 2006

Last Update: 14 March 2006

<project announcement published in Chem. Int. May/Jun 2005>

If you want to update this information, contact us by e-mail
Do not forget to include the Project Number,
your name and relation with that project


Page last modified 14 March 2006.
Copyright ©1997-2006 International Union of Pure and Applied Chemistry.
Questions or comments about IUPAC, please contact, the Secretariat.
Questions regarding the website, please contact Web Help.