| Literature DB >> 32405410 |
Pao Li1,2, Shangke Li1, Guorong Du1,3, Liwen Jiang1, Xia Liu1, Shenghua Ding2, Yang Shan2.
Abstract
A simple and nondestructive method for the analysis of soluble solid content in citrus was established using portable visible to near-infrared spectroscopy (Vis/NIRS) in reflectance mode in combination with appropriate chemometric methods. The spectra were obtained directly by the portable Vis/NIRS without destroying samples. Outlier detection was performed by using leave-one-out cross-validation (LOOCV) with the 3σ criterion, and the calibration models were established by partial least squares (PLS) algorithm. Besides, different data pretreatment methods were used to eliminate noise and background interference before calibration, to determine the one that will lead to better model accuracy. However, the correlation coefficients are all <0.62 and the results of all pretreatments are still unsatisfactory. Variable selection methods were discussed for improving the accuracy, and variable adaptive boosting partial least squares (VABPLS) method was used to get higher robustness models. The results show that standard normal variate (SNV) transformation is the best pretreatment method, while VABPLS can significantly simplify the calculation and improve the result even without pretreatment. The correlation coefficient of the best prediction models is 0.82, while the value is 0.48 for the raw data. The high performance shows the feasibility of portable Vis/NIRS technology combination with appropriate chemometric methods for the determination of citrus soluble solid content.Entities:
Keywords: chemometric method; citrus soluble solid content; nondestructive; portable visible to near‐infrared spectroscopy; variable selection
Year: 2020 PMID: 32405410 PMCID: PMC7215219 DOI: 10.1002/fsn3.1550
Source DB: PubMed Journal: Food Sci Nutr ISSN: 2048-7177 Impact factor: 2.863
Figure 1Original spectra for the citrus dataset (a) and distribution of soluble solid contents (b)
Figure 2B coefficients (a) and variable importance in the projection (VIP) values (b)
Figure 3Distribution of the prediction errors and 3σ criterion
Comparison of the LV, RMSECV, RCV, RMSEP, and R by different pretreatment methods with the full spectra and spectra in the range of 600 to 950 nm
| Method name | LV | RMSECV | RCV | RMSEP | R | |
|---|---|---|---|---|---|---|
| Full spectra | Raw spectra | 5 | 0.854 | 0.691 | 0.803 | 0.487 |
| De Bias | 4 | 0.794 | 0.735 | 0.728 | 0.595 | |
| Detrend | 3 | 0.828 | 0.706 | 0.756 | 0.552 | |
| SNV | 3 | 0.814 | 0.719 | 0.760 | 0.546 | |
| Min Max | 3 | 0.808 | 0.723 | 0.732 | 0.561 | |
| MSC | 3 | 0.812 | 0.720 | 0.759 | 0.547 | |
| 1st | 6 | 0.955 | 0.619 | 0.940 | 0.372 | |
| 2nd | 2 | 1.206 | 0.200 | 1.295 | −0.164 | |
| 1st‐DT | 13 | 1.118 | 0.524 | 0.922 | 0.371 | |
| 1st‐SNV | 6 | 0.977 | 0.603 | 0.982 | 0.331 | |
| 1st‐MSC | 6 | 0.964 | 0.611 | 0.981 | 0.323 | |
| CWT | 6 | 0.970 | 0.608 | 0.921 | 0.397 | |
| CWT‐MSC | 6 | 0.961 | 0.615 | 0.960 | 0.353 | |
| CWT‐SNV | 6 | 0.972 | 0.607 | 0.961 | 0.360 | |
| Spectra in the range of 600 to 950 nm | Raw spectra | 9 | 0.683 | 0.800 | 0.662 | 0.778 |
| De Bias | 10 | 0.663 | 0.813 | 0.599 | 0.814 | |
| Detrend | 7 | 0.637 | 0.825 | 0.617 | 0.803 | |
| SNV | 9 | 0.673 | 0.805 | 0.595 | 0.814 | |
| Min Max | 9 | 0.673 | 0.809 | 0.600 | 0.810 | |
| MSC | 7 | 0.665 | 0.809 | 0.653 | 0.777 | |
| 1st | 7 | 0.681 | 0.798 | 0.664 | 0.770 | |
| 2nd | 8 | 0.868 | 0.664 | 0.839 | 0.661 | |
| 1st‐DT | 7 | 0.707 | 0.779 | 0.739 | 0.727 | |
| 1st‐SNV | 7 | 0.680 | 0.800 | 0.648 | 0.785 | |
| 1st‐MSC | 6 | 0.670 | 0.804 | 0.666 | 0.772 | |
| CWT | 7 | 0.679 | 0.800 | 0.660 | 0.772 | |
| CWT‐MSC | 6 | 0.672 | 0.803 | 0.655 | 0.777 | |
| CWT‐SNV | 8 | 0.677 | 0.803 | 0.654 | 0.786 |
Results with the spectra in the range of 600 to 950 nm by different pretreatment methods and variable selection, compared with cPLS and boosting PLS methods
| Variable selection | Method name | LV | Variables | RMSEP | σ(RMSEP) | R | σ(R) |
|---|---|---|---|---|---|---|---|
| MC‐UVE | Raw spectra | 9 | 340 | 0.661 | 0.000 | 0.779 | 0.000 |
| De Bias | 10 | 340 | 0.607 | 0.000 | 0.809 | 0.000 | |
| Detrend | 7 | 140 | 0.639 | 0.002 | 0.794 | 0.001 | |
| SNV | 9 | 180 | 0.611 | 0.003 | 0.802 | 0.002 | |
| Min Max | 9 | 340 | 0.607 | 0.001 | 0.806 | 0.001 | |
| MSC | 7 | 100 | 0.681 | 0.022 | 0.756 | 0.016 | |
| 1st | 7 | 340 | 0.664 | 0.001 | 0.771 | 0.000 | |
| 2nd | 8 | 340 | 0.855 | 0.001 | 0.648 | 0.000 | |
| 1st‐DT | 7 | 119 | 0.730 | 0.022 | 0.734 | 0.014 | |
| 1st‐SNV | 7 | 145 | 0.646 | 0.013 | 0.789 | 0.007 | |
| 1st‐MSC | 6 | 179 | 0.640 | 0.009 | 0.788 | 0.005 | |
| CWT | 7 | 340 | 0.662 | 0.000 | 0.770 | 0.000 | |
| CWT‐MSC | 6 | 102 | 0.714 | 0.014 | 0.735 | 0.012 | |
| CWT‐SNV | 8 | 91 | 0.743 | 0.005 | 0.731 | 0.003 | |
| CARS | Raw spectra | 9 | 81 | 0.634 | 0.022 | 0.799 | 0.014 |
| De Bias | 8 | 40 | 0.611 | 0.025 | 0.800 | 0.016 | |
| Detrend | 5 | 28 | 0.607 | 0.019 | 0.819 | 0.010 | |
| SNV | 8 | 39 | 0.592 | 0.026 | 0.821 | 0.015 | |
| Min Max | 5 | 40 | 0.635 | 0.032 | 0.773 | 0.018 | |
| MSC | 6 | 24 | 0.603 | 0.028 | 0.797 | 0.019 | |
| 1st | 6 | 34 | 0.643 | 0.032 | 0.798 | 0.020 | |
| 2nd | 6 | 43 | 0.778 | 0.050 | 0.740 | 0.048 | |
| 1st‐DT | 5 | 34 | 0.710 | 0.024 | 0.743 | 0.013 | |
| 1st‐SNV | 1 | 17 | 0.674 | 0.049 | 0.759 | 0.027 | |
| 1st‐MSC | 6 | 29 | 0.651 | 0.045 | 0.732 | 0.026 | |
| CWT | 5 | 34 | 0.659 | 0.027 | 0.770 | 0.020 | |
| CWT‐MSC | 1 | 12 | 0.650 | 0.018 | 0.804 | 0.010 | |
| CWT‐SNV | 5 | 9 | 0.691 | 0.048 | 0.773 | 0.027 | |
| VABPLS | Raw spectra | 9 | 67 | 0.596 | 0.025 | 0.820 | 0.016 |
| De Bias | 10 | 33 | 0.600 | 0.025 | 0.814 | 0.015 | |
| Detrend | 7 | 74 | 0.571 | 0.010 | 0.814 | 0.006 | |
| SNV | 9 | 50 | 0.579 | 0.033 | 0.824 | 0.019 | |
| Min Max | 9 | 39 | 0.602 | 0.026 | 0.799 | 0.017 | |
| MSC | 7 | 45 | 0.566 | 0.021 | 0.814 | 0.011 | |
| 1st | 7 | 33 | 0.643 | 0.013 | 0.787 | 0.008 | |
| 2nd | 8 | 26 | 0.862 | 0.072 | 0.700 | 0.063 | |
| 1st‐DT | 7 | 42 | 0.691 | 0.021 | 0.756 | 0.012 | |
| 1st‐SNV | 7 | 63 | 0.619 | 0.020 | 0.770 | 0.011 | |
| 1st‐MSC | 6 | 63 | 0.613 | 0.012 | 0.781 | 0.008 | |
| CWT | 7 | 28 | 0.654 | 0.013 | 0.778 | 0.008 | |
| CWT‐MSC | 6 | 49 | 0.615 | 0.015 | 0.787 | 0.009 | |
| CWT‐SNV | 8 | 69 | 0.616 | 0.013 | 0.804 | 0.008 | |
| cPLS | Raw spectra | 9 | 350 | 0.643 | 0.006 | 0.791 | 0.030 |
| De Bias | 10 | 350 | 0.599 | 0.006 | 0.815 | 0.032 | |
| Detrend | 7 | 350 | 0.627 | 0.004 | 0.798 | 0.020 | |
| SNV | 9 | 350 | 0.592 | 0.006 | 0.817 | 0.032 | |
| Min Max | 9 | 350 | 0.612 | 0.007 | 0.803 | 0.031 | |
| MSC | 7 | 350 | 0.636 | 0.006 | 0.787 | 0.025 | |
| 1st | 7 | 350 | 0.665 | 0.005 | 0.767 | 0.018 | |
| 2nd | 8 | 350 | 0.758 | 0.011 | 0.672 | 0.022 | |
| 1st‐DT | 7 | 350 | 0.739 | 0.004 | 0.721 | 0.015 | |
| 1st‐SNV | 7 | 350 | 0.637 | 0.005 | 0.786 | 0.020 | |
| 1st‐MSC | 6 | 350 | 0.632 | 0.005 | 0.787 | 0.018 | |
| CWT | 7 | 350 | 0.661 | 0.004 | 0.769 | 0.017 | |
| CWT‐MSC | 6 | 350 | 0.631 | 0.004 | 0.788 | 0.018 | |
| CWT‐SNV | 8 | 350 | 0.630 | 0.005 | 0.794 | 0.023 | |
| Boosting PLS | Raw spectra | 9 | 350 | 0.633 | 0.006 | 0.798 | 0.026 |
| De Bias | 10 | 350 | 0.612 | 0.008 | 0.807 | 0.032 | |
| Detrend | 7 | 350 | 0.605 | 0.003 | 0.813 | 0.018 | |
| SNV | 9 | 350 | 0.593 | 0.007 | 0.817 | 0.036 | |
| Min Max | 9 | 350 | 0.632 | 0.007 | 0.793 | 0.031 | |
| MSC | 7 | 350 | 0.621 | 0.003 | 0.798 | 0.014 | |
| 1st | 7 | 350 | 0.651 | 0.004 | 0.778 | 0.013 | |
| 2nd | 8 | 350 | 0.781 | 0.018 | 0.653 | 0.034 | |
| 1st‐DT | 7 | 350 | 0.708 | 0.004 | 0.745 | 0.015 | |
| 1st‐SNV | 7 | 501 | 0.613 | 0.004 | 0.801 | 0.016 | |
| 1st‐MSC | 6 | 501 | 0.619 | 0.003 | 0.799 | 0.012 | |
| CWT | 7 | 501 | 0.650 | 0.004 | 0.780 | 0.015 | |
| CWT‐MSC | 6 | 501 | 0.613 | 0.002 | 0.802 | 0.010 | |
| CWT‐SNV | 8 | 501 | 0.595 | 0.007 | 0.813 | 0.030 |
RMSEP and R are the average value obtained by 100 runs, respectively.
σ(RMSEP) and σ(R) are the standard deviation of RMSEP and R obtained by 100 runs, respectively.
Figure 4Variable distribution of MC‐UVE and the SNV methods (a), variable distribution of CARS and SNV methods (b), and variable distribution of VABPLS and SNV methods (c)
Results with the spectra in the range of 600 to 950 nm by different modeling methods with random grouping
| Modeling methods | RMSEP | σ(RMSEP) | R | σ(R) |
|---|---|---|---|---|
| SNV‐PLS | 0.7538 | 0.0921 | 0.7553 | 0.0705 |
| SNV‐MC‐UVE‐PLS | 0.7759 | 0.1076 | 0.7362 | 0.0872 |
| SNV‐CARS‐PLS | 0.8030 | 0.1219 | 0.7192 | 0.1024 |
| SNV‐VABPLS | 0.7592 | 0.1072 | 0.7524 | 0.0774 |
| SNV‐cPLS | 0.7314 | 0.0871 | 0.7653 | 0.0694 |
| SNV‐Boosting PLS | 0.7326 | 0.0805 | 0.7668 | 0.0630 |
RMSEP and R are the average value obtained by 100 runs, respectively.
σ(RMSEP) and σ(R) are the standard deviation of RMSEP and R obtained by 100 runs, respectively.