Project Details:

Guidelines for Calibration in Analytical Chemistry. Part 2: Multicomponent Calibration.

Part 1 of this project (project 510/25/91) covered Fundamentals and Single Component calibration [ Pure Appl. Chem. 70(4), 993-1014, 1998]. The continuation of this first project is prepared to establish a uniform terminology, notation and formulation for multicomponent analysis based on multiwavelength spectrometry and/or multivariate calibration. The main part is dedicated to linear calibration methods based on unbiased and biased regression methods, such as ordinary least squares (OLS), principal component regression (PCR) or partial least squares regression (PLS). Validation of the calibration model, its predictive performance and the detection of outliners and of influential observations is carried out by common methods of regression diagnostics. Some general considerations are made with respect to non-linear multivariate calibration, such as the method of alternating conditional expectations (ACE) and neural networks.

The first draft will be prepared before March 1998, sent to theCommission Secretary to sent to Commission Members for comments to bediscussed at the meeting in August/September 1998.

In December 2002, a final draft was submitted for publication in Pureand Applied Chemistry.

Project completed - IUPAC Technical Report published in PureAppl. Chem.76(6), 1215-1225, 2004