Search Results (4)

Previous works indicate that data fusion, compared to single data modelling can improve the assessment of soil attributes using spectroscopy. In this work, two different kinds of proximal soil sensing techniques i.e., mid-infrared (MIR) and X-ray fluorescence (XRF) spectroscopy were evaluated, for assessment of seven fertility attributes. These soil attributes include pH, organic carbon (OC), phosphorous (P), potassium (K), magnesium (Mg), calcium (Ca) and moisture contents (MC). Three kinds of spectra fusion (SF) (spectra concatenation) approaches of MIR and XRF spectra were compared, namely, spectra fusion-Partial least square (SF-PLS), spectra fusion-Sequential Orthogonalized Partial least square (SF-SOPLS) and spectra fusion-Variable Importance Projection-Sequential Orthogonalized Partial least square (SF-VIP-SOPLS). Furthermore, the performance of SF models was compared with the developed single sensor model (based on individual spectra of MIR and XRF). Compared with the results obtained from single sensor model, SF models showed improvement in the prediction performance for all studied attributes, except for OC, Mg, and K prediction. More specifically, the highest improvement was observed with SF-SOPLS model for pH [R²p = 0.90, root mean square error prediction (RMSEP) = 0.15, residual prediction deviation (RPD) = 3.30, and ratio of performance inter-quantile (RPIQ) = 3.59], successively followed by P (R²p = 0.91, RMSEP = 4.45 mg/100 g, RPD = 3.53, and RPIQ = 4.90), Ca (R²p = 0.92, RMSEP = 177.11 mg/100 g, RPD = 3.66, and RPIQ = 3.22) and MC (R²p = 0.80, RMSEP = 1.91%, RPD = 2.31, RPIQ = 2.62). Overall the study concluded that SF approach with SOPLS attained better performance over the traditional model developed with the single sensor spectra, hence, SF is recommended as the best SF method for improving the prediction accuracy of studied soil attributes. Moreover, the multi-sensor spectra fusion approach is not limited for only MIR and XRF data but in general can be extended for complementary information fusion in order to improve the model performance in precision agriculture (PA) applications. Full article

A fast and easy methodology to estimate total polyphenol content in extra virgin olive oil was developed by applying the chemometric multiblock method sequential and orthogonalized partial least squares (SO-PLS) in order to combine front-face emission fluorescence spectra (270 nm excitation wavelength) and absorbance spectra. The hypothesis of this work stated that inner-filter effects in fluorescence spectra that would reduce the estimation performance of a single block model could be overcome by incorporating the absorbance spectral information of the compounds causing them. Different spectral preprocessing algorithms were applied. Double cross-validation with 50 iterations was implemented to improve the robustness of the obtained results. The PLSR model on the single block of fluorescence raw spectra achieved an RMSEP of 177.11 mg·kg⁻¹ as the median value, and the complexity of the model was high, as the median value of latent variables (LVs) was eight. Multiblock SO-PLS models with pretreated fluorescence and absorbance spectra provided better performance, although artefacts could be introduced by transformation. The combination of fluorescence and absorbance raw data decreased the RMSEP median to 134.45 mg·kg⁻¹. Moreover, the complexity of the model was greatly reduced, which contributed to an increase in robustness. The median value of LVs was three for fluorescence data and only one for absorbance data. Validation of the methodology could be addressed by further work considering a higher number of samples and a detailed composition of polyphenols. Full article

The aim of the present work was to develop a green multi-platform methodology for the quantification of l-DOPA in solid-state mixtures by means of MIR and NIR spectroscopy. In order to achieve this goal, 33 mixtures of racemic and pure l-DOPA were prepared and analyzed. Once spectra were collected, partial least squares (PLS) was exploited to individually model the two different data blocks. Additionally, three different multi-block approaches (mid-level data fusion, sequential and orthogonalized partial least squares, and sequential and orthogonalized covariance selection) were used in order to simultaneously handle data from the different platforms. The outcome of the chemometric analysis highlighted the quantification of the enantiomeric excess of l-DOPA in enantiomeric mixtures in the solid state, which was possible by coupling NIR and PLS, and, to a lesser extent, by using MIR. The multi-platform approach provided a higher accuracy than the individual block analysis, indicating that the association of MIR and NIR spectral data, especially by means of SO-PLS, represents a valid solution for the quantification of the l-DOPA excess in enantiomeric mixtures. Full article

This work presents a novel and rapid approach to predict fat content in butter products based on nuclear magnetic resonance longitudinal (T₁) relaxation measurements and multi-block chemometric methods. The potential of using simultaneously liquid (T_1L) and solid phase (T_1S) signals of fifty samples of margarine, butter and concentrated fat by Sequential and Orthogonalized Partial Least Squares (SO-PLS) and Sequential and Orthogonalized Selective Covariance Selection (SO-CovSel) methods was investigated. The two signals (T_1L and T_1S) were also used separately with PLS and CovSel regressions. The models were compared in term of prediction errors (RMSEP) and repeatability error (${\sigma }_{rep}$). The results obtained from liquid phase (RMSEP $\approx$ 1.33% and ${\sigma }_{rep}$$\approx$ 0.73%) are better than those obtained with solid phase (RMSEP $\approx$ 5.27% and ${\sigma }_{rep}$$\approx$ 0.69%). Multiblock methodologies present better performance (RMSEP $\approx$ 1.00% and ${\sigma }_{rep}$$\approx$ 0.47%) and illustrate their power in the quantitative analysis of butter products. Moreover, SO-Covsel results allow for proposing a measurement protocol based on a limited number of NMR acquisitions, which opens a new way to quantify fat content in butter products with reduced analysis times. Full article