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Journals
Antioxidants
Special Issues
Application of Chemometrics in Antioxidant Studies
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Application of Chemometrics in Antioxidant Studies

A special issue of Antioxidants (ISSN 2076-3921). This special issue belongs to the section "Methods for Antioxidants Evaluation/Measurement".

Deadline for manuscript submissions: closed (10 February 2024) | Viewed by 3525

Special Issue Editors

Prof. Dr. Iwona Wawer

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Guest Editor
Department of Physical Chemistry, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1, 02-097 Warsaw, Poland
Interests: food and nutrition; anthocyanin; NMR and FT-IR spectroscopy; antioxidants
Dr. Katarzyna Paradowska

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Guest Editor
Department of Organic and Physical Chemistry, Faculty of Pharmacy, Medical University of Warsaw, 02-097 Warsaw, Poland
Interests: physical chemistry; nuclear magnetic resonance; crystal; pharmaceutics and pharmaceutical technology; crystal structure; flavonoids; antioxidants
Dr. Agnieszka Zielińska

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Guest Editor
Department of Organic and Physical Chemistry, Faculty of Pharmacy, Medical University of Warsaw, 02-097 Warsaw, Poland
Interests: phenolic acids; sugar alcohols; natural dyes; phytocannabinoids; functional food; hydrogels; antioxidants
Dr. Paweł Siudem

E-Mail Website
Guest Editor
Department of Organic and Physical Chemistry, Faculty of Pharmacy, Medical University of Warsaw, 02-097 Warsaw, Poland
Interests: pharmaceutics; pharmaceutical development; pharmacy; physical chemistry; antioxidants

Special Issue Information

Dear Colleagues,

The importance of oxidation processes in living organisms and food is widely studied. Oxidative processes are essential for the survival of cells, but the side effect of this dependence is the production of free radicals, a process that may cause oxidative changes. Therefore, the study of antioxidants and their implications in various fields, from food engineering to medicine, is of major interest to the scientific community. There are numerous tests used to determine antioxidant activity, including in vitro and in vivo methods. The data of different procedures could be compared and analyzed using chemometrics. Several chemometric tools, in particular principal component analysis (PCA) or partial least-squares (PLS), are used for fast and comprehensive overviews of significant variables and similarities or differences in antioxidant properties.

This Special Issue aims to collect original research articles and reviews dealing with all aspects of the antioxidant study (in vitro and/or in vivo) in various samples (food, pharmaceutical, medical) supported by chemometrics.

Prof. Dr. Iwona Wawer
Dr. Katarzyna Paradowska
Dr. Agnieszka Zielińska
Dr. Paweł Siudem
Guest Editors

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. Antioxidants is an international peer-reviewed open access monthly 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 2900 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

  • antioxidants
  • chemometrics
  • PCA
  • PLS

Published Papers (2 papers)

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Research

19 pages, 2719 KiB  
Article
Antioxidant Activity of Medicinal Herbs and Spices from Plants of the Lamiaceae, Apiaceae and Asteraceae Families: Chemometric Interpretation of the Data
by Beata Ulewicz-Magulska and Marek Wesolowski
Antioxidants 2023, 12(12), 2039; https://doi.org/10.3390/antiox12122039 - 24 Nov 2023
Cited by 3 | Viewed by 1656
Abstract
Plant products, especially medicinal herbs and spices, have been used for centuries as a remedy to support human health and improve the flavor of food. Therefore, the purpose of this study was to identify plant species distinguished by their high content of phenolic [...] Read more.
Plant products, especially medicinal herbs and spices, have been used for centuries as a remedy to support human health and improve the flavor of food. Therefore, the purpose of this study was to identify plant species distinguished by their high content of phenolic compounds and high antioxidant activity using advanced multivariate statistical techniques such as Principal Component Analysis (PCA) and Hierarchical Cluster Analysis (HCA). To realize the purpose of the study, the total phenolic (TPC) and flavonoids (FC) content, antioxidant activity (TAC) and Fe(II) ion chelating capacity (FIC) of medicinal herbs and spices from plants belonging to three botanical families, Lamiaceae, Apiaceae and Asteraceae were determined. The interpretation of the obtained data revealed that the studied samples are localized in the PCA and HCA plots according to their TPC, FC, TAC and FIC values. Chemometric analysis confirmed that medicinal herbs and spices from plants belonging to the Lamiaceae family are richer sources of phenolic compounds and exhibit stronger antioxidant activity than those raw materials from plants in the Apiaceae family. In addition, no significant differences were found in terms of TPC, FC, TAC and FIC values between medicinal herbs and spices from the same plant species, i.e., oregano (Origanum vulgare), common thyme (Thymus vulgaris), rosemary (Rosmarinus officinalis), caraway (Carum carvi) and lovage (Levisticum officinale). A close relationship between antioxidant properties and contents of phenolic compounds was also confirmed. Full article
(This article belongs to the Special Issue Application of Chemometrics in Antioxidant Studies)
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19 pages, 2390 KiB  
Article
Chemometrics-Driven Variability Evaluation of Phenolic Composition, Antioxidant Capacity, and α-Glucosidase Inhibition of Sorbus aucuparia L. Fruits from Poland: Identification of Variability Markers for Plant Material Valorization
by Magdalena Rutkowska, Aleksandra Owczarek-Januszkiewicz, Anna Magiera, Mateusz Gieleta and Monika A. Olszewska
Antioxidants 2023, 12(11), 1967; https://doi.org/10.3390/antiox12111967 - 05 Nov 2023
Cited by 2 | Viewed by 1112
Abstract
Sorbus aucuparia L. (rowan tree) is a widely distributed European plant, valued for its nutritional and medicinal qualities. The medicinal application of rowanberries, relying particularly on their antioxidant and antidiabetic effects, is closely connected with the presence of numerous phenolic compounds. However, the [...] Read more.
Sorbus aucuparia L. (rowan tree) is a widely distributed European plant, valued for its nutritional and medicinal qualities. The medicinal application of rowanberries, relying particularly on their antioxidant and antidiabetic effects, is closely connected with the presence of numerous phenolic compounds. However, the broad geographical occurrence of rowan trees may contribute to fluctuations in fruit composition, influencing their biological properties. This study aimed to identify the constituents most involved in this variability to facilitate effective quality control. The investigation encompassed 20 samples collected from diverse locations across Poland, evaluated in terms of the variation in composition and bioactivity. The UHPLC-PDA-ESI-MSn study identified 45 different constituents, including flavonoids, phenolic acid and flavon-3-ols. The detected compounds were quantitatively assessed by HPLC-PDA, alongside spectrophotometric evaluation of total phenolic content and the content of high-molecular-weight proanthocyanidins (TPA). Additionally, •OH scavenging capacity and α-glucosidase inhibition were included as bioactivity parameters. Chemometric analyses, including hierarchical cluster analysis and principal component analysis, revealed geographically dependent variability, with low to moderate variation observed for most factors (variation coefficients 20.44–44.97%), except for flavonoids (variation coefficients 45–76%). They also enabled the selection of seven constituents and TPA as the key markers of variability and biological activity of rowanberries. These markers could be employed for quality control of the fruits, offering a more efficient and cost-effective approach compared to full phytochemical analysis. Full article
(This article belongs to the Special Issue Application of Chemometrics in Antioxidant Studies)
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