Exploration of Foods and Foodomics

Special Issue Topic

Metrological Aspects in the Analysis of Nutrients, Functional Compounds, Additives and Contaminants in Food and Feed

Submission Deadline: August 01, 2024

Guest Editors

Maria Z. Tsimidou E-Mail

Professor Emerita of Food Chemistry, Aristotle University of Thessaloniki, Thessaloniki, Greece

Research Keywords: nutrients; functional compounds; foo(ee)d additives; method validation; metabolomics

Nives Ogrinc E-Mail

Professor of Ecotechnology, Jožef Stefan International Postgraduate School and Jožef Stefan Institute, Ljubljana, Slovenia

Research Keywords: stable isotopes; trace and toxic element analysis and speciation; volatile organic compounds; metrology

Claudia Zoani E-Mail

Coordinator of METROFOOD-RI, Researcher ENEA, C.R. Casaccia, Rome - Italy

Research Keywords: elemental analysis; emerging contaminants; metrology; research infrastructures; reference materials

About the Special Issue

Dear Colleagues,
We accepted with pleasure the invitation made by Prof. Alejandro Cifuentes and Prof. Elena Ibáñez to be the guest editors of a Special Issue for the open access, bimonthly published and multidisciplinary journal Exploration of Foods and Foodomics that aims at publishing papers of the highest quality and significance in all areas of Foodomics.
We know and collaborate with each other for many years within (and beyond) the frame of METROFOOD-RI, the European Research Infrastructure that set as a priority the high – level metrology services in food and nutrition for the enhancement of food quality and safety. Our common code in scientific actions is to support the practical realisation of the “One Health” approach in foo(ee)d analysis in the whole agroecosystem and in the whole food chain. We fully acknowledge the complexity of foo(ee)d systems in terms of their physical, chemical, nutritional, biological composition and properties and, thus, all aspects in foo(ee)d analysis are welcome.
The thematic area proposed is related to the everyday concern of each food and feed analyst as to how confidence in the analytical data produced in accredited and non-accredited laboratories is secured. Metrology represents the essential basis to make data reliable, providing objectivity and impartiality, supporting harmonisation, and ensuring the comparability of measurement results including reference material production and characterization. Its application to foo(ee)d and nutrition represents an engine to promote research and innovation, infrastructures’ operation, technology advancements, cooperation in global trade, economy and strengthening citizen trust. The application of metrological concepts is essential also with reference to digitalisation and digital transformation when measurements are involved.
New methods, new instrumentation, new materials, new software demand a continuous updating of analytical protocols for an easier and trustful data production and communication. Non-targeted and targeted analytical protocols present different characteristics that have to be addressed from the metrological point of view. Automation, device development and application are ongoing challenging areas of analytical practice that has to also adopt metrological aspects. Data transferability and building of data banks point out to metrology as a prerequisite.
NO-APC (Article Process Charge) policy applies, so authors do not need to pay any fee during the whole process.
The deadline of manuscript submission (review articles, original research, short communication, viewpoints) is August 1, 2024.

Keywords: food and feed analysis; metrological traceability; analytical methods; sensors and portable devices; method validation; reference materials; nutraceutical and functional foods; emerging contaminants; nutrients; functional compounds; additives and contaminants

Call for Papers

Published Articles

Open Access

Original Article

Metrological aspects of a gas-phase DFT/B3LYP quantum-chemical approach to prioritize radical scavenging activity among a group of olive oil phenols
Aim: A protocol relying on quantum chemical calculations to assist prioritization of phenolic compounds as antioxidants in terms of hydrogen atom donation efficiency is presented. The use of reference compounds, an important metro [...] Read more.

Aim:

A protocol relying on quantum chemical calculations to assist prioritization of phenolic compounds as antioxidants in terms of hydrogen atom donation efficiency is presented. The use of reference compounds, an important metrological issue for a future harmonization and standardization of computational approaches in research is also considered.

Methods:

A density functional theory (DFT) approach, namely B3LYP/6-311G++(2d,2p)//B3LYP/6-31G in the gas-phase was used for structure optimization, frequency calculation and single point energy (SPE) calculation to obtain the bond dissociation enthalpy (BDE) value of the most active O-H of olive oil phenols. For some of them used as a test set and for comparison, BDE values were calculated using three more approaches, M05-2X in the gas-phase, Becke three-parameter Lee-Yang-Parr (B3LYP) and implicit solvent effects (n-heptane to model bulk oils) with the integral equation formalism version of the polarizable continuum model (IEF-PCM), Minnesota 05 functional with double nonlocal exchange (M05-2X) at a single step using 6-31G+(d) basis set and solvation model density (SMD) as solvation model. Phenol and Trolox were used as reference compounds for ΔBDE calculation.

Results:

The proposed protocol was faster by 1.35-, 1.6-, and 8.3-fold respectively than the other three and provided almost the same activity trend application to other type of olive oil phenols indicated that prioritization based on ΔBDE values was in accordance with the limited existing experimental findings in bulk oils, and the order of activity was generally in agreement with the structure-antioxidant activity criteria.

Conclusions:

Present findings highlighted the usefulness of quantum chemical calculations as a tool to screen/prioritize molecules with an established structure saving experimental effort and waste production. The expression of results relatively to phenol and Trolox BDE values, may assist comparisons among research findings and facilitate standardization. Based on the findings hydroxytyrosol and related compounds should be efficient hydrogen atom donors compared to other potent virgin olive oil phenols.

Nikolaos Nenadis, Maria Z. Tsimidou

Published: July 18, 2024 Explor Foods Foodomics. 2024;2:326–338
DOI: https://doi.org/10.37349/eff.2024.00040

Full Text

PDF

View:64

Download:8

Times Cited: 0

Aim:

A protocol relying on quantum chemical calculations to assist prioritization of phenolic compounds as antioxidants in terms of hydrogen atom donation efficiency is presented. The use of reference compounds, an important metrological issue for a future harmonization and standardization of computational approaches in research is also considered.

Methods:

A density functional theory (DFT) approach, namely B3LYP/6-311G++(2d,2p)//B3LYP/6-31G in the gas-phase was used for structure optimization, frequency calculation and single point energy (SPE) calculation to obtain the bond dissociation enthalpy (BDE) value of the most active O-H of olive oil phenols. For some of them used as a test set and for comparison, BDE values were calculated using three more approaches, M05-2X in the gas-phase, Becke three-parameter Lee-Yang-Parr (B3LYP) and implicit solvent effects (n-heptane to model bulk oils) with the integral equation formalism version of the polarizable continuum model (IEF-PCM), Minnesota 05 functional with double nonlocal exchange (M05-2X) at a single step using 6-31G+(d) basis set and solvation model density (SMD) as solvation model. Phenol and Trolox were used as reference compounds for ΔBDE calculation.

Results:

The proposed protocol was faster by 1.35-, 1.6-, and 8.3-fold respectively than the other three and provided almost the same activity trend application to other type of olive oil phenols indicated that prioritization based on ΔBDE values was in accordance with the limited existing experimental findings in bulk oils, and the order of activity was generally in agreement with the structure-antioxidant activity criteria.

Conclusions:

Present findings highlighted the usefulness of quantum chemical calculations as a tool to screen/prioritize molecules with an established structure saving experimental effort and waste production. The expression of results relatively to phenol and Trolox BDE values, may assist comparisons among research findings and facilitate standardization. Based on the findings hydroxytyrosol and related compounds should be efficient hydrogen atom donors compared to other potent virgin olive oil phenols.

Open Access

Original Article

Building a database for the quality characteristics of the Protected Designation of Origin saffron Krokos Kozanis, considering international trade requirements
Aim: Saffron, a precious spice deriving from the emblematic Crocus sativus L. cultivation, is a traditional product with high socio-economic and cultural value in Greece, especially in the region [...] Read more.

Aim:

Saffron, a precious spice deriving from the emblematic Crocus sativus L. cultivation, is a traditional product with high socio-economic and cultural value in Greece, especially in the region of Western Macedonia where the Protected Designation of Origin (PDO) Krokos Kozanis thrives. Since 1981, its international trade has relied on the International Standard Organization (ISO) 3632 standard specifications for quality classification. Currently, the Codex Alimentarius Committee on spices and culinary herbs is developing a “Codex standard for dried floral parts—Saffron”, which introduces a new “extra” quality class on top of the existing ones. Efforts are underway to harmonize both standards for the benefit of the interested parties. In this direction, scientific evidence from compositional databases is essential for objective decision-making. This work presents a systematic study of the compositional variability in Greek saffron in terms of coloring, flavor, and aroma strength, according to ISO and Codex standards.

Methods:

Saffron samples (n = 547) were obtained from the registered growers-members of the Cooperative of Kozani Saffron Growers (Kozani, Western Macedonia, Greece, 2022 harvest). The samples were collected under the responsibility of the administration and quality control manager of the Cooperative, sent directly to the laboratory and analyzed according to ISO 3632-2 test methods for moisture, coloring, flavor, and aroma strength. The analytical data were combined with meta-data about individual member production, processing practices, etc.

Results:

The captured trends and overall discussion reveal to which extent the Greek PDO Krokos Kozanis can address challenges stemming from the introduction of the “extra” category.

Conclusions:

The results were used to initiate building a compositional database for the PDO Krokos Kozanis. The data should be regularly updated to serve not only the internal quality control management system of the Cooperative but also as reliable documentation for the official controls of the registered product.

Stella A. Ordoudi, Maria Z. Tsimidou

Published: June 07, 2024 Explor Foods Foodomics. 2024;2:236–251
DOI: https://doi.org/10.37349/eff.2024.00036

Full Text

PDF

View:834

Download:19

Times Cited: 0

Aim:

Saffron, a precious spice deriving from the emblematic Crocus sativus L. cultivation, is a traditional product with high socio-economic and cultural value in Greece, especially in the region of Western Macedonia where the Protected Designation of Origin (PDO) Krokos Kozanis thrives. Since 1981, its international trade has relied on the International Standard Organization (ISO) 3632 standard specifications for quality classification. Currently, the Codex Alimentarius Committee on spices and culinary herbs is developing a “Codex standard for dried floral parts—Saffron”, which introduces a new “extra” quality class on top of the existing ones. Efforts are underway to harmonize both standards for the benefit of the interested parties. In this direction, scientific evidence from compositional databases is essential for objective decision-making. This work presents a systematic study of the compositional variability in Greek saffron in terms of coloring, flavor, and aroma strength, according to ISO and Codex standards.

Methods:

Saffron samples (n = 547) were obtained from the registered growers-members of the Cooperative of Kozani Saffron Growers (Kozani, Western Macedonia, Greece, 2022 harvest). The samples were collected under the responsibility of the administration and quality control manager of the Cooperative, sent directly to the laboratory and analyzed according to ISO 3632-2 test methods for moisture, coloring, flavor, and aroma strength. The analytical data were combined with meta-data about individual member production, processing practices, etc.

Results:

The captured trends and overall discussion reveal to which extent the Greek PDO Krokos Kozanis can address challenges stemming from the introduction of the “extra” category.

Conclusions:

The results were used to initiate building a compositional database for the PDO Krokos Kozanis. The data should be regularly updated to serve not only the internal quality control management system of the Cooperative but also as reliable documentation for the official controls of the registered product.

Guest Editors

About the Special Issue

Call for Papers

Published Articles

Aim:

Methods:

Results:

Conclusions:

Aim:

Methods:

Results:

Conclusions:

Aim:

Methods:

Results:

Conclusions:

Aim:

Methods:

Results:

Conclusions: