Modelling the Photodegradation of Marine Microplastics by Means of Infrared Spectrometry and Chemometric Techniques
Abstract
:1. Introduction
2. Materials and Methods
2.1. Materials and Experimental Procedure
2.2. Analyses
- Keto-Carbonyl Bond Index (KCBI) = I1715/I1465
- Ester-Carbonyl Bond Index (ECBI) = I1740/I1465
- Vinyl Bond Index (VBI) = I1650/I1465
- Internal Double Bond Index (IDBI) = I908/I1465
- Ester-Carbonyl Bond Index (ECBI): I1748/I1456
- Methyl Group Index (MGI): I1377/I1456
- Isotacticity, I(%) computed as (I997/I973) × 100
2.3. Statistics
3. Results and Discussion
3.1. Photodegradation Indexes
3.2. Orthogonal Partial Least Square-Discriminant Analysis (OPLS-DA)
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
Abbreviations
ATR-FTIR | Attenuated Total Reflectance-Fourier Transform Infrared |
CV-ANOVA | Analysis of Variance Testing of Cross-Validated Predictive Residuals |
ECBI | Ester-Carbonyl Bond Index |
HDPE | Hight Density Polyethylene |
Hoi | Hydroxyl Index |
Ia | Absorbance for FTIR band at 1474 cm−1 |
Ib | Absorbance for FTIR band at 1464 cm−1 |
IDBI | Internal Double Bond Index |
KCBI | Keto-Carbonyl Bond Index |
LDPE | Low-Density Polyethylene |
(O)PLS-DA | (Orthogonal) Partial Least Squares-Discriminant Analysis |
PE | Polyethylene |
PP | Polypropylene |
Q2 | Goodness-of-Prediction |
R2P | Coefficient of Determination in Prediction |
R2X/Y | Goodness-of-Fit |
RMSECV | Root Mean Square Error of Cross-Validation |
RMSEE | Root Mean Square Error of Estimation |
SIMCA | Soft Independent Modelling of Class Analogy |
SNV | Standard Normal Variate |
VBI | Vinyl Bond Index |
VIP | Analysis of Variable Importance of the Projection |
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Id. | Group Class | Spectra | Descriptive Components | Orthogonal Components | R2 X(cum) | R2 Y(cum) | Q2 (cum) | RMSEE | RMSECV |
---|---|---|---|---|---|---|---|---|---|
1 | All Samples | ||||||||
Polymer | 1512 | 6 | 16 | 0.931 | 0.749 | 0.710 | 0.094 | 0.102 | |
Origin | 1512 | 2 | 13 | 0.912 | 0.946 | 0.938 | 0.051 | 0.051 | |
Colour | 1512 | 5 | 14 | 0.926 | 0.576 | 0.534 | 0.250 | 0.259 | |
Irradiation Time | 1512 | 5 | 17 | 0.932 | 0.714 | 0.679 | 0.186 | 0.201 | |
Shape | 1512 | 2 | 14 | 0.915 | 0.967 | 0.962 | 0.033 | 0.367 | |
2 | Commercial pellets | ||||||||
Polymer | 84 | 1 | 3 | 0.793 | 0.977 | 0.970 | 0.079 | 0.087 | |
Irradiation Time | 84 | 5 | 5 | 0.925 | 0.714 | 0.602 | 0.246 | 0.264 | |
3 | Fragments of objects | ||||||||
Polymer | 168 | 2 | 6 | 0.950 | 0.943 | 0.912 | 0.130 | 0.157 | |
Colour | 168 | 1 | 3 | 0.882 | 0.970 | 0.958 | 0.088 | 0.103 | |
Irradiation Time | 168 | 5 | 3 | 0.943 | 0.568 | 0.497 | 0.271 | 0.275 | |
4 | Marine debris | ||||||||
Polymer | 1260 | 1 | 5 | 0.832 | 0.836 | 0.819 | 0.178 | 0.187 | |
Colour | 1260 | 5 | 14 | 0.933 | 0.565 | 0.519 | 0.161 | 0.185 | |
Irradiation time | 1260 | 5 | 17 | 0.939 | 0.752 | 0.710 | 0.161 | 0.180 | |
5 | PE | ||||||||
Polymer | 1050 | 3 | 15 | 0.921 | 0.948 | 0.935 | 0.044 | 0.046 | |
Origin | 1050 | 2 | 13 | 0.907 | 0.962 | 0.954 | 0.048 | 0.049 | |
Irradiation Time | 1050 | 5 | 22 | 0.942 | 0.888 | 0.848 | 0.078 | 0.110 | |
Colour | 1050 | 5 | 13 | 0.924 | 0.611 | 0.556 | 0.228 | 0.024 | |
Shape | 1050 | 2 | 13 | 0.906 | 0.964 | 0.957 | 0.046 | 0.048 | |
6 | PP | ||||||||
Polymer | 462 | 2 | 11 | 0.907 | 0.947 | 0.916 | 0.050 | 0.067 | |
Origin | 462 | 2 | 11 | 0.907 | 0.947 | 0.916 | 0.050 | 0.067 | |
Irradiation Time | 462 | 5 | 16 | 0.930 | 0.849 | 0.774 | 0.162 | 0.184 | |
Colour | 462 | 3 | 9 | 0.902 | 0.755 | 0.693 | 0.185 | 0.210 | |
Shape | 462 | 1 | 10 | 0.896 | 0.979 | 0.957 | 0.042 | 0.060 |
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Sorasan, C.; Ortega-Ojeda, F.E.; Rodríguez, A.; Rosal, R. Modelling the Photodegradation of Marine Microplastics by Means of Infrared Spectrometry and Chemometric Techniques. Microplastics 2022, 1, 198-210. https://doi.org/10.3390/microplastics1010013
Sorasan C, Ortega-Ojeda FE, Rodríguez A, Rosal R. Modelling the Photodegradation of Marine Microplastics by Means of Infrared Spectrometry and Chemometric Techniques. Microplastics. 2022; 1(1):198-210. https://doi.org/10.3390/microplastics1010013
Chicago/Turabian StyleSorasan, Carmen, Fernando E. Ortega-Ojeda, Antonio Rodríguez, and Roberto Rosal. 2022. "Modelling the Photodegradation of Marine Microplastics by Means of Infrared Spectrometry and Chemometric Techniques" Microplastics 1, no. 1: 198-210. https://doi.org/10.3390/microplastics1010013