molecules-logo

Journal Browser

Journal Browser

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: 30 September 2024 | Viewed by 1073

Special Issue Editor


E-Mail Website
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
Special Issues, Collections and Topics in MDPI journals

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

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

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

Published Papers (1 paper)

Order results
Result details
Select all
Export citation of selected articles as:

Research

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
Viewed by 805
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
Show Figures

Figure 1

Back to TopTop