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The multivariate calibrations were obtained by measuring the zero-order absorbance from 220 to 320 nm using the training set.
Multivariate calibrations were performed with partial least squares regression (PLSR) using the full absorbance spectra (VIS-NIR: 400 2500 nm with 5-nm intervals; MIR: 4000 800 cm− 1 with 4-cm− 1 intervals) and with a combination of PLSR and CARS (competitive adaptive reweighted sampling) to integrate only the most informative key variables.
Partial least squares (PLS) multivariate calibrations were developed using both Unscrambler X 10.3 (Camo USA) and R open source software (http://www.r-project.org) [ 42].
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A strategy for the selection of concentration ranges in the development of multivariate calibration is presented, evaluating the detection and quantitation limits of the obtained multivariate models.
The simultaneous determination of amiloride and triamterene in urine samples using fluorimetry in combination with partial-least squares (PLS) multivariate calibration is proposed.
A procedure to evaluate the robustness of an analytical method when there are changes in some experimental variables, when using multivariate calibration, is proposed.
A method for the simultaneous determination of benzene, toluene and xylenes (BTX) in water based on the use of a silicone sensing phase, detection by near infrared spectroscopy and multivariate calibration is described.
The bases of multivariate calibration are presented with special attention to some points usually not considered or underevaluated, i.e., the sampling design, the number of samples necessary to obtain a reliable regression model, the effect of noisy predictors, the significance of the parameters used to evaluate the performance ability of the regression model.
However, the relative intensity of reference bands may not be independent from alterations of the molecular structure (Barsberg 2010; Barsberg et al. 2011), and, thus, making use of the entire spectral information (multivariate calibration) is beneficial for regression models (Ferraz et al. 2000).
PCR, PLS1 which are multivariate calibration techniques were used to calibrate the multiple ion-selective electrode array system using five level multivariate calibration design and PCR method was selected as most suitable method.
Therefore, once a reliable multivariate calibration model is established, it is expected to be used for an extended period.
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