Local Strategy Combined with a Wavelength Selection Method for Multivariate Calibration.

One of the essential factors influencing the prediction accuracy of multivariate calibration models is the quality of the calibration data. A local regression strategy, together with a wavelength selection approach, is proposed to build the multivariate calibration models based on partial least squares regression. The local algorithm is applied to create a calibration set of spectra similar to the spectrum of an unknown sample; the synthetic degree of grey relation coefficient is used to evaluate the similarity. A wavelength selection method based on simple-to-use interactive self-modeling mixture analysis minimizes the influence of noisy variables, and the most informative variables of the most similar samples are selected to build the multivariate calibration model based on partial least squares regression. To validate the performance of the proposed method, ultraviolet-visible absorbance spectra of mixed solutions of food coloring analytes in a concentration range of 20-200 µg/mL is measured. Experimental results show that the proposed method can not only enhance the prediction accuracy of the calibration model, but also greatly reduce its complexity.

LOCAL regression applied to a citrus multispecies library to assess chemical quality parameters using near infrared spectroscopy.

The non-destructive on-tree measurement of the chemical quality attributes of fruits belonging to the Citrus genus using rapid spectral sensors is of vital interest to citrus growers, allowing them to carry out a selective harvest of any species of Citrus fruit. With this objective, the viability of using of a handheld portable near infrared spectroscopy (NIRS) instrument to predict soluble solid content (SSC), pH, titratable acidity (TA), maturity index and BrimA, in order to measure the optimum harvest time in a group made up of 608 samples belonging to the Citrus genus (378 oranges and 230 mandarins) was evaluated. For each of the parameters analysed, both non-linear regression (LOCAL algorithm) and linear regression (Modified Partial Least Squares, MPLS) strategies were designed and compared. The use of the LOCAL algorithm in the sample group of oranges and mandarins for all the parameters analysed allowed to obtain more robust models than those obtained with MPLS regression, and it could also be extended more easily when routinely applied. The results confirm that NIRS technology combined with non-linear regression strategies such as the LOCAL algorithm can indeed respond to the needs of the Citrus growers and help them to set the optimum harvest time, in this case of oranges and mandarins, by predicting the chemical quality parameters in situ.