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The Application of Vibrational Spectroscopy Techniques Coupled with Chemometrics in Agro-Food-Pharmaceutical Products

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Analytical Chemistry".

Deadline for manuscript submissions: 31 March 2025 | Viewed by 2552

Special Issue Editor


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Guest Editor
REQUIMTE/LAQV, Department of Chemical Sciences, Faculty of Pharmacy of University of Porto, R. Jorge Viterbo Ferreira n. 228, 4050-313 Porto, Portugal
Interests: near-infrared spectroscopy; mid-infrared spectroscopy; raman spectroscopy; chemometrics; analytical chemistry; multivariate data analysis
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Special Issue Information

Dear Colleagues,

The use of vibrational spectroscopic techniques in agro-food-pharmaceutical products has contributed to the improvement in the quality of these products due to their inherent advantages. These techniques offer reliable, rapid, cost-effective, non-destructive and environmentally friendly methods for the quality control of agro-food-pharmaceutical products. Moreover, these techniques can be applied in situ and can be used for different objectives, namely, for qualitative and quantitative analysis. Therefore, this means that these techniques can be applied in the control of raw materials, during a process or at the end of a process, covering the whole production cycle. When coupled with chemometric tools, several disadvantages connected with vibrational spectroscopic techniques such as the lack of selectivity and sensitivity can be removed. Moreover, the application of chemometric tools offers the ability to deal with complex matrices that contain uncalibrated species. In this sense, it is important to develop analytical techniques that are focused on societal needs and are capable of guaranteeing the best quality of agro-food-pharmaceutical products for consumers as well as producers. Therefore, this Special Issue welcomes the submission of original and review research focused on vibrational spectroscopic techniques coupled with chemometrics in the aforementioned products.  

Dr. Ricardo N. M. J. Páscoa
Guest Editor

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Keywords

  • vibrational spectroscopy
  • chemometrics
  • agro-food-pharmaceutical products
  • quantitative analysis
  • qualitative analysis

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Published Papers (2 papers)

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Research

13 pages, 3484 KiB  
Article
Application of Fourier-Transform Infrared Spectroscopy for the Assessment of Wine Spoilage Indicators: A Feasibility Study
by Cláudia Andreia Teixeira dos Santos, Ricardo Nuno Mendes Jorge Páscoa, Nuria Pérez-del-Notario, José Maria González-Sáiz, Consuelo Pizarro and João Almeida Lopes
Molecules 2024, 29(8), 1882; https://doi.org/10.3390/molecules29081882 - 20 Apr 2024
Viewed by 872
Abstract
Wine aroma is one of the most frequently used and explored quality indicators. Typically, its assessment involves estimating the volatile composition of wine or highly trained assessors conducting sensory analysis. However, current methodologies rely on slow, expensive and complicated analytical procedures. Additionally, sensory [...] Read more.
Wine aroma is one of the most frequently used and explored quality indicators. Typically, its assessment involves estimating the volatile composition of wine or highly trained assessors conducting sensory analysis. However, current methodologies rely on slow, expensive and complicated analytical procedures. Additionally, sensory evaluation is inherently subjective in nature. Therefore, the aim of this work is to verify the feasibility of using FTIR spectroscopy as a fast and easy methodology for the early detection of some of the most common off-odors in wines. FTIR spectroscopy was combined with partial least squares (PLS) regression for the simultaneous measurement of isoamyl alcohol, isobutanol, 1-hexanol, butyric acid, isobutyric acid, decanoic acid, ethyl acetate, furfural and acetoin. The precision and accuracy of developed calibration models (R2P > 0.90, range error ratio > 12.1 and RPD > 3.1) proved the ability of the proposed methodology to quantify the aforementioned compounds. Full article
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18 pages, 5004 KiB  
Article
Evaluation of Multivariate Filters on Vibrational Spectroscopic Fingerprints for the PLS-DA and SIMCA Classification of Argan Oils from Four Moroccan Regions
by Meryeme El Maouardi, Mohammed Alaoui Mansouri, Kris De Braekeleer, Abdelaziz Bouklouze and Yvan Vander Heyden
Molecules 2023, 28(15), 5698; https://doi.org/10.3390/molecules28155698 - 27 Jul 2023
Cited by 2 | Viewed by 1239
Abstract
This study aimed to develop an analytical method to determine the geographical origin of Moroccan Argan oil through near-infrared (NIR) or mid-infrared (MIR) spectroscopic fingerprints. However, the classification may be problematic due to the spectral similarity of the components in the samples. Therefore, [...] Read more.
This study aimed to develop an analytical method to determine the geographical origin of Moroccan Argan oil through near-infrared (NIR) or mid-infrared (MIR) spectroscopic fingerprints. However, the classification may be problematic due to the spectral similarity of the components in the samples. Therefore, unsupervised and supervised classification methods—including principal component analysis (PCA), Partial Least Squares-Discriminant Analysis (PLS-DA) and Soft Independent Modeling of Class Analogy (SIMCA)—were evaluated to distinguish between Argan oils from four regions. The spectra of 93 samples were acquired and preprocessed using both standard preprocessing methods and multivariate filters, such as External Parameter Orthogonalization, Generalized Least Squares Weighting and Orthogonal Signal Correction, to improve the models. Their accuracy, precision, sensitivity, and selectivity were used to evaluate the performance of the models. SIMCA and PLS-DA models generated after standard preprocessing failed to correctly classify all samples. However, successful models were produced after using multivariate filters. The NIR and MIR classification models show an equivalent accuracy. The PLS-DA models outperformed the SIMCA with 100% accuracy, specificity, sensitivity and precision. In conclusion, the studied multivariate filters are applicable on the spectroscopic fingerprints to geographically identify the Argan oils in routine monitoring, significantly reducing analysis costs and time. Full article
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