Near-Infrared Spectroscopy Coupled with Chemometrics and Artificial Neural Network Modeling for Prediction of Emulsion Droplet Diameters
There is increased interest in the food industry for emulsions as delivery systems to preserve the stability of sensitive biocompounds with the aim of improving their bioavailability, solubility, and stability; maintaining their texture; and controlling their release. Emulsification in continuously...
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MDPI AG
2022-10-01
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| Online Access: | https://www.mdpi.com/2072-666X/13/11/1876 |
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| author | Filip Grgić Tamara Jurina Davor Valinger Jasenka Gajdoš Kljusurić Ana Jurinjak Tušek Maja Benković |
| author_facet | Filip Grgić Tamara Jurina Davor Valinger Jasenka Gajdoš Kljusurić Ana Jurinjak Tušek Maja Benković |
| author_sort | Filip Grgić |
| collection | DOAJ |
| description | There is increased interest in the food industry for emulsions as delivery systems to preserve the stability of sensitive biocompounds with the aim of improving their bioavailability, solubility, and stability; maintaining their texture; and controlling their release. Emulsification in continuously operated microscale devices enables the production of emulsions of controllable droplet sizes and reduces the amount of emulsifier and time consumption, while NIR, as a nondestructive, noninvasive, fast, and efficient technique, represents an interesting aspect for emulsion investigation. The aim of this work was to predict the average Feret droplet diameter of oil-in-water and oil-in-aqueous mint extract emulsions prepared in a continuously operated microfluidic device with different emulsifiers (PEG 1500, PEG 6000, and PEG 20,000) based on the combination of near-infrared (NIR) spectra with chemometrics (principal component analysis (PCA) and partial least-squares (PLS) regression) and artificial neural network (ANN) modeling. PCA score plots for average preprocessed NIR spectra show the specific grouping of the samples into three groups according to the emulsifier used, while the PCA analysis of the emulsion samples with different emulsifiers showed the specific grouping of the samples based on the amount of emulsifier used. The developed PLS models had higher <i>R</i><sup>2</sup> values for oil-in-water emulsions, ranging from 0.6863 to 0.9692 for calibration, 0.5617 to 0.8740 for validation, and 0.4618 to 0.8692 for prediction, than oil-in-aqueous mint extract emulsions, with <i>R</i><sup>2</sup> values that were in range of 0.8109–0.8934 for calibration, 0.5017–0.6620, for validation and 0.5587–0.7234 for prediction. Better results were obtained for the developed nonlinear ANN models, which showed <i>R</i><sup>2</sup> values in the range of 0.9428–0.9917 for training, 0.8515–0.9294 for testing, and 0.7377–0.8533 for the validation of oil-in-water emulsions, while for oil-in-aqueous mint extract emulsions <i>R</i><sup>2</sup> values were higher, in the range of 0.9516–0.9996 for training, 0.9311–0.9994 for testing, and 0.8113–0.9995 for validation. |
| first_indexed | 2024-03-09T18:50:08Z |
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| institution | Directory Open Access Journal |
| issn | 2072-666X |
| language | English |
| last_indexed | 2024-03-09T18:50:08Z |
| publishDate | 2022-10-01 |
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| spelling | doaj.art-9a141a2ff9ec42da88154b8b0cd5dfd62023-11-24T05:54:33ZengMDPI AGMicromachines2072-666X2022-10-011311187610.3390/mi13111876Near-Infrared Spectroscopy Coupled with Chemometrics and Artificial Neural Network Modeling for Prediction of Emulsion Droplet DiametersFilip Grgić0Tamara Jurina1Davor Valinger2Jasenka Gajdoš Kljusurić3Ana Jurinjak Tušek4Maja Benković5Faculty of Food Technology and Biotechnology, University of Zagreb, Pierottijeva ul. 6, 10000 Zagreb, CroatiaFaculty of Food Technology and Biotechnology, University of Zagreb, Pierottijeva ul. 6, 10000 Zagreb, CroatiaFaculty of Food Technology and Biotechnology, University of Zagreb, Pierottijeva ul. 6, 10000 Zagreb, CroatiaFaculty of Food Technology and Biotechnology, University of Zagreb, Pierottijeva ul. 6, 10000 Zagreb, CroatiaFaculty of Food Technology and Biotechnology, University of Zagreb, Pierottijeva ul. 6, 10000 Zagreb, CroatiaFaculty of Food Technology and Biotechnology, University of Zagreb, Pierottijeva ul. 6, 10000 Zagreb, CroatiaThere is increased interest in the food industry for emulsions as delivery systems to preserve the stability of sensitive biocompounds with the aim of improving their bioavailability, solubility, and stability; maintaining their texture; and controlling their release. Emulsification in continuously operated microscale devices enables the production of emulsions of controllable droplet sizes and reduces the amount of emulsifier and time consumption, while NIR, as a nondestructive, noninvasive, fast, and efficient technique, represents an interesting aspect for emulsion investigation. The aim of this work was to predict the average Feret droplet diameter of oil-in-water and oil-in-aqueous mint extract emulsions prepared in a continuously operated microfluidic device with different emulsifiers (PEG 1500, PEG 6000, and PEG 20,000) based on the combination of near-infrared (NIR) spectra with chemometrics (principal component analysis (PCA) and partial least-squares (PLS) regression) and artificial neural network (ANN) modeling. PCA score plots for average preprocessed NIR spectra show the specific grouping of the samples into three groups according to the emulsifier used, while the PCA analysis of the emulsion samples with different emulsifiers showed the specific grouping of the samples based on the amount of emulsifier used. The developed PLS models had higher <i>R</i><sup>2</sup> values for oil-in-water emulsions, ranging from 0.6863 to 0.9692 for calibration, 0.5617 to 0.8740 for validation, and 0.4618 to 0.8692 for prediction, than oil-in-aqueous mint extract emulsions, with <i>R</i><sup>2</sup> values that were in range of 0.8109–0.8934 for calibration, 0.5017–0.6620, for validation and 0.5587–0.7234 for prediction. Better results were obtained for the developed nonlinear ANN models, which showed <i>R</i><sup>2</sup> values in the range of 0.9428–0.9917 for training, 0.8515–0.9294 for testing, and 0.7377–0.8533 for the validation of oil-in-water emulsions, while for oil-in-aqueous mint extract emulsions <i>R</i><sup>2</sup> values were higher, in the range of 0.9516–0.9996 for training, 0.9311–0.9994 for testing, and 0.8113–0.9995 for validation.https://www.mdpi.com/2072-666X/13/11/1876microfluidic emulsificationaqueous mint extractNIR spectrachemometricsANN modeling |
| spellingShingle | Filip Grgić Tamara Jurina Davor Valinger Jasenka Gajdoš Kljusurić Ana Jurinjak Tušek Maja Benković Near-Infrared Spectroscopy Coupled with Chemometrics and Artificial Neural Network Modeling for Prediction of Emulsion Droplet Diameters Micromachines microfluidic emulsification aqueous mint extract NIR spectra chemometrics ANN modeling |
| title | Near-Infrared Spectroscopy Coupled with Chemometrics and Artificial Neural Network Modeling for Prediction of Emulsion Droplet Diameters |
| title_full | Near-Infrared Spectroscopy Coupled with Chemometrics and Artificial Neural Network Modeling for Prediction of Emulsion Droplet Diameters |
| title_fullStr | Near-Infrared Spectroscopy Coupled with Chemometrics and Artificial Neural Network Modeling for Prediction of Emulsion Droplet Diameters |
| title_full_unstemmed | Near-Infrared Spectroscopy Coupled with Chemometrics and Artificial Neural Network Modeling for Prediction of Emulsion Droplet Diameters |
| title_short | Near-Infrared Spectroscopy Coupled with Chemometrics and Artificial Neural Network Modeling for Prediction of Emulsion Droplet Diameters |
| title_sort | near infrared spectroscopy coupled with chemometrics and artificial neural network modeling for prediction of emulsion droplet diameters |
| topic | microfluidic emulsification aqueous mint extract NIR spectra chemometrics ANN modeling |
| url | https://www.mdpi.com/2072-666X/13/11/1876 |
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