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Modern Approaches in Qualitative Aspects of Foods Assessment
Tobolková, Blanka ; Omelka, Ladislav (referee) ; Rapta, Peter (referee) ; Buňka, František (referee) ; Polovka, Martin (advisor)
Antioxidant properties and some other characteristics of selected organic and conventional products (wine, spelt flours) were evaluated in view of their potential utilization as markers suitable for food unambiguous differentiation according to the affiliation to production system. Beside these, study of fruit juices stability during storage in dependence on different technological procedures of juice processing was performed. In both cases, combination of dominantly EPR and UV/VIS spectroscopy but also other methods (e.g., HPLC, AAS, electrophoresis) was applied to evaluate the stability and antioxidant properties of selected samples. Statistical methods, especially methods of multivariate statistics were used to assess the influence of production and technological-processing operations on antioxidant status of foods and their selected characteristics. Qualitative analysis of Slovak and foreign organic and conventional wines proved that their antioxidant properties are influenced by production system, vintage and variety. On the basis of statistical analysis, descriptors of AAE, kTEMPOL and %RS were selected as the most powerful markers for Slovak organic and conventional wines discrimination. The discrimination of white and red organic and conventional wines possessed 100% and 95.2% correctness, respectively. High correctness of differentiation of Slovak and foreign wines was also achieved. Monitored descriptors of antioxidant activity of spelt flours varied in dependence on season, origin, variety, production system and depend also on way of spelt treatment, although this effect is not so significant. It was also confirmed that the type of extraction agent substantially affects the composition of extracts including polyphenols and flavonoids concentration, affecting thus also their antioxidant activity. Mixture of 50% ethanol/water was selected as the most promising extraction system. Although the results of individual spectroscopic assays revealed high variability and often ambiguous trends, the differences found were sufficient for successful differentiation of both wines and spelt flour samples according to the selected criteria by multivariate statistical processing of the data. Influence of changes in technological procedures of fruit juice processing (nitrogen atmosphere application, utilization of caps with oxygen scavengers) on radical-scavenging properties of 100% pineapples juices with pieces of pineapple and 100% orange juices with pulp was assessed as well. Results obtained proved that antioxidant activity of juices varied in dependence on storage conditions (temperature, storage time, light exposure) and depends also on origin, variety and quality of fruit used. However, the application of nitrogen atmosphere and active packaging materials is not sufficient enough to eliminate the oxidation reactions in juices, but changes in antioxidant activity are better predictable. It can be concluded that EPR spectroscopy could be effectively applied for wines and spelt flours differentiation according to the way of production and to assess the stability of food products, either alone or in combination of UV/VIS spectroscopy and the other methods, utilizing multivariate statistics for processing of experimental data.
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Studying the properties of molecular photoactive materials via the methods of computational chemistry
Truksa, Jan ; Rapta, Peter (referee) ; Toman, Petr (referee) ; Salyk, Ota (advisor)
V této práci jsou nejprve rychle nastíněny principy teorie funkcionálu elektronové hustoty (DFT), spolu s praktickými metodami hledání nejníže energeticky postavených struktur organických molekul a predikování jejich spektroskopických a elektronických vlastností. Poté jsou prezentovány výsledky teoretické analýzy geometrie a elektronové struktury dvou druhů molekul v kombinaci s experimentálními výsledky. Nejprve jsou diskutovány alloxazin, lumazin a jejich deriváty, souhrnně nazývané flaviny, které reprezentují molekulární materiály. Naproti tomu, struktury na bázi polythiofenu reprezentují polymerní materiály. V případě flavinů byla nejprve nalezena nejlepší možná korelace teoretických absorpčních spekter s experimentálními na základě výpočtů se třemi různými bázovými soustavami v kombinaci s funkcionálem B3LYP. Dobrá shoda byla nalezena pomocí metod B3LYP/6-31+G** a B3LYP/aug-cc-PVDZ, které dosáhly korelačních koeficientů 0.95 a 0.96. Naproti tomu soustava def2SVP dosáhla pouze 0.94. V tomto kontextu se tak metoda B3LYP/6-31+G** jeví jako nejefektivnější vzhledem k náročnosti na výpočetní kapacitu. Měřením absorpčních spekter vybraných flavinů ve směsi dimethylsulfoxidu (DMSO) a vody byla získána spektra jednotlivých izomerů – alloxazinové a isoalloxazinové formy. Reakce těchto molekul na změny koncentrace DMSO a vody bude předmětem dalšího studia. U polythiofenů byly studovány optické a elektrické vlastnosti na modelových oktamerech, zatímco geometrie a konformace adamantylovaných substitutentů byly z důvodu vysoké výpočetní náročnosti modelovány na trimerových molekulách. Bylo zjištěno, že thiofenový řetězec s postranními methyladamantylovými skupinami vykazuje vyšši rigiditu než řetězec substituovaný ethyladamantylem, což bylo později potvrzeno krystalografickou analýzou a skenováním povrchu pomocí mikroskopie atomárních sil. Byly nalezeny krystalické struktury s parametry srovnatelnými s poly(3-hexylthiofenem) (P3HT). Na základě tohoto výzkumu byly navržený nové páteřní řetězce pro možnou syntézu, jako hlavní doporučení se zde jeví snížení počtu substituentů, aby adamantylový postranní řetězec byl přítomen pouze na každém druhém či třetím thiofenu. Zde prezentované molekuly jsou zajímavými kandidáty pro využití v optoelektronice, a teoretické predikce dosahují dobrou shodu s experimentem, přestože jejich srovnání není vždy triviální, jako je tomu například u postranních řetězců polythiofenu.
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Modern Approaches in Qualitative Aspects of Foods Assessment
Tobolková, Blanka ; Omelka, Ladislav (referee) ; Rapta, Peter (referee) ; Buňka, František (referee) ; Polovka, Martin (advisor)
Antioxidant properties and some other characteristics of selected organic and conventional products (wine, spelt flours) were evaluated in view of their potential utilization as markers suitable for food unambiguous differentiation according to the affiliation to production system. Beside these, study of fruit juices stability during storage in dependence on different technological procedures of juice processing was performed. In both cases, combination of dominantly EPR and UV/VIS spectroscopy but also other methods (e.g., HPLC, AAS, electrophoresis) was applied to evaluate the stability and antioxidant properties of selected samples. Statistical methods, especially methods of multivariate statistics were used to assess the influence of production and technological-processing operations on antioxidant status of foods and their selected characteristics. Qualitative analysis of Slovak and foreign organic and conventional wines proved that their antioxidant properties are influenced by production system, vintage and variety. On the basis of statistical analysis, descriptors of AAE, kTEMPOL and %RS were selected as the most powerful markers for Slovak organic and conventional wines discrimination. The discrimination of white and red organic and conventional wines possessed 100% and 95.2% correctness, respectively. High correctness of differentiation of Slovak and foreign wines was also achieved. Monitored descriptors of antioxidant activity of spelt flours varied in dependence on season, origin, variety, production system and depend also on way of spelt treatment, although this effect is not so significant. It was also confirmed that the type of extraction agent substantially affects the composition of extracts including polyphenols and flavonoids concentration, affecting thus also their antioxidant activity. Mixture of 50% ethanol/water was selected as the most promising extraction system. Although the results of individual spectroscopic assays revealed high variability and often ambiguous trends, the differences found were sufficient for successful differentiation of both wines and spelt flour samples according to the selected criteria by multivariate statistical processing of the data. Influence of changes in technological procedures of fruit juice processing (nitrogen atmosphere application, utilization of caps with oxygen scavengers) on radical-scavenging properties of 100% pineapples juices with pieces of pineapple and 100% orange juices with pulp was assessed as well. Results obtained proved that antioxidant activity of juices varied in dependence on storage conditions (temperature, storage time, light exposure) and depends also on origin, variety and quality of fruit used. However, the application of nitrogen atmosphere and active packaging materials is not sufficient enough to eliminate the oxidation reactions in juices, but changes in antioxidant activity are better predictable. It can be concluded that EPR spectroscopy could be effectively applied for wines and spelt flours differentiation according to the way of production and to assess the stability of food products, either alone or in combination of UV/VIS spectroscopy and the other methods, utilizing multivariate statistics for processing of experimental data.
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