Title: Efficient use of pure component and interferent spectra in multivariate calibration
Authors: Sharma, Sandeep
Goodarzi, Mohammad
Wynants, Laure
Ramon, Herman
Saeys, Wouter # ×
Issue Date: 17-May-2013
Publisher: Elsevier
Series Title: Analytica Chimica Acta vol:778 pages:15-23
Abstract: Partial Least Squares (PLS) is by far the most popular regression method for building multivariate calibration
models for spectroscopic data. However, the success of the conventional PLS approach depends
on the availability of a ‘representative data set’ as the model needs to be trained for all expected variation
at the prediction stage. When the concentration of the known interferents and their correlation with the
analyte of interest change in a fashion which is not covered in the calibration set, the predictive performance
of inverse calibration approaches such as conventional PLS can deteriorate. This underscores
the need for calibration methods that are capable of building multivariate calibration models which can
be robustified against the unexpected variation in the concentrations and the correlations of the known
interferents in the test set. Several methods incorporating ‘a priori’ information such as pure component
spectra of the analyte of interest and/or the known interferents have been proposed to build more robust
calibration models. In the present study, four such calibration techniques have been benchmarked on
two data sets with respect to their predictive ability and robustness: Net Analyte Preprocessing (NAP),
Improved Direct Calibration (IDC), Science Based Calibration (SBC) and Augmented Classical Least Squares
(ACLS) Calibration. For both data sets, the alternative calibration techniques were found to give good prediction
performance even when the interferent structure in the test set was different from the one in the
calibration set. The best results were obtained by the ACLS model incorporating both the pure component
spectra of the analyte of interest and the interferents, resulting in a reduction of the RMSEP by a factor
3 compared to conventional PLS for the situation when the test set had a different interferent structure
than the one in the calibration set.
ISSN: 0003-2670
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Division of Mechatronics, Biostatistics and Sensors (MeBioS)
ESAT - STADIUS, Stadius Centre for Dynamical Systems, Signal Processing and Data Analytics
× corresponding author
# (joint) last author

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