Improved calculation of the net analyte signal in inverse multivariate calibration

The net analyte signal (NAS) is the part of the measured signal that a calibration model relates to the property of interest (e.g. analyte concentration). Accurate values of the NAS are required in multivariate calibration to calculate analytical figures of merit such as sensitivity, selectivity, signal-to-noise ratio - and limit of detection. This paper presents an improved version of the calculation method for the NAS in inverse models proposed by Lorber et aL (Anal. Chem. 1997; 69: 1620). Model coefficients and predictions calculated with the improved NAS are the same as those from the common equations of principal component regression (PCR) and partial least squares (PLS) regression. The necessary alterations to the calculations of sensitivity, selectivity and the pseudounivariate presentation of the model are also provided. Copyright (C) 2001 John Wiley & Sons, Ltd.