Benzotriazoles (BTs) such as 1H-benzotriazole (1H-BT), 5-methyl-1H-benzotriazole (5Me-BT) and 4-methyl-1H-benzotriazole (4Me-BT) have a wide range of industrial applications. BTs are present for example in dishwasher detergents, in automotive antifreeze formulations and aircraft de-icing/anti-icing fluids (ADAF) as corrosion inhibitors. BTs belong to the group of “emerging contaminants” that have got in recent years more and more in the focus of environmental scientists, policy makers and the general public. These compounds are ubiquitous and highly mobile in the aquatic environment. It has been already shown that BTs have negative effects on aquatic organisms. The objective of the present study was among others to monitor 1H-BT, 4Me-BT and 5Me-BT in river- and wastewater. River water samples were taken from five rivers in the Hengstbach/Schwarzbach catchment area, a medium-sized catchment area of about 400 km². River water grab samples were taken during six different sampling. The aim of this monitoring study was to get a seasonal catchment-wide overview on measured concentrations and mass loads of BTs. BTs concentrations were determined in 24-hours influent composite samples taken on different month from three wastewater influents in Germany. In addition, 2-hours composite influent samples collected during one day in April were analyzed to determine the daily periodic emissions of BTs mass flows. Moreover, ADAF used at German airports and three dishwasher detergent tablets commonly used in Germany were analyzed for the presence of BTs to study the distribution pattern of those compounds in different products. An analytical method based on SPE and GC-MS has been developed and optimized for the determination of the presence of the corrosion inhibitors 1H-BT, 4Me-BT and 5Me-BT in environmental samples.

Tesis por compendio / [EN] Fruits both produce and emit volatile chemical compounds. These are short-chained low polarity molecules involved in many processes, and they are responsible of our perception of fruit aroma and of most of their flavour. This thesis is focused on the study of volatile compounds in the tomato fruit, which is one of the most important horticultural worldwide and is a model system for the study of fruit development and ripening. Some of the analytical methods more frequently used for the analysis of tomato fruit volatiles were systematically compared. Results revealed that the observed volatile profile is highly dependent on the precise analytical method used, both for sample processing and for the technique used for volatile acquisition. It was concluded that the method of election for the comparison of large sets of samples from a multi-omics approach consists on flash freezing the biological material with liquid nitrogen at the selected ripening stage and the use of headspace solid phase microextraction coupled to gas chromatography and mass spectrometry for the subsequent analysis. This method was implemented and was used for the determination of volatile compounds in selected NILs harbouring QTLs for characters related to flavour and aroma introgressed in different genetic backgrounds. The results allowed the association of several of the organoleptic characters previously identified with modified levels of several volatiles. It was also observed that the genetic background has a major effect on the production of such metabolites. Correlation analysis between the levels of volatiles and primary metabolites led to the conclusion that the production of volatile compounds is generally not determined by the levels of their precursors. Its regulation is most likely to be due to downstream processes such as the availability of either precursors or intermediate metabolites, the variability in specific processes leading to the concersion of precursors into volatiles, or to other still unknown regulatory mechanisms. Volatile compounds were also studied in a RIL population derived from a cross between Solanum pimpinellifolium accession TO-937, the closest species to cultivated, which produces red fruits, and S. lycopersicum cv. 'Moneymaker', a tomato variety for the fresh market. This allowed the identification of 102 QTLs for 39 different volatile compounds, 76 of which had not been previously described. All these QTLs were mapped along the 12 tomato chromosomes by means of the SOLCAP SNPs molecular market map. Most of the QTLs identified were subsequently evaluated on introgression lines (ILs) generated from the same original genotypes. It was observed that almost half of the QTLs previously identified retained their effect after introgression in the 'Moneymaker' genetic background. Additionally, 12 new QTLs were identified in this IL population. Based on the existing knowledge about the effect of volatile compounds on our perception of flavour and aroma and also on their ability to maintain their effect after introgression in the cultivated tomato, some of the QTLs identified are good candidates to be used in tomato flavour breeding programs. Eventually, the comparison of the localization in the genome of the QTLs identified in the different populations studied with those already described in the literature revealed a very low degree of co-localization between the different QTLs. This implies that there exists a wide range of variability in the wild species related to tomato available for breeding tomato flavour and aroma. / [ES] Los frutos producen y emiten compuestos químicos volátiles. Estos son moléculas en general poco polares y de cadena corta que cumplen diversas funciones, y son las responsables de que percibamos el aroma y buena parte del sabor de los frutos. Esta tesis está centrada en el estudio de los volátiles del fruto del tomate, que es uno de los cultivos hortícolas más importantes y un sistema modelo para el estudio del desarrollo y maduración del fruto. Se compararon de forma sistemática los métodos analíticos más comúnmente utilizados para el análisis de volátiles en fruto de tomate, y se observó que el perfil de volátiles detectado está fuertemente condicionado por el método analítico utilizado, tanto por el proceso de preparación de la muestra como por la técnica de adquisición de los volátiles. Finalmente se concluyó que la técnica más adecuada para la comparación de grandes grupos de muestras desde una aproximación multi-ómica consiste en congelar con nitrógeno líquido el material vegetal una vez alcanzado el momento idóneo de recolección, y su análisis posterior mediante microextracción en fase sólida (SPME) acoplada a cromatografía de gases y espectrometría de masas. Se puso a punto esta técnica y se utilizó para la determinación de los compuestos volátiles en varias líneas NILs portadoras de QTLs de caracteres relacionados con el sabor y el aroma en distintos fondos genéticos. Los resultados permitieron asociar varios de los caracteres organolépticos identificados con alteraciones en los niveles de algunos volátiles. Igualmente se observó que el fondo genético tiene un efecto importante sobre la producción de estos metabolitos. Los análisis de correlación entre los niveles de volátiles y metabolitos primarios permitieron concluir que la producción de compuestos volátiles, en general, no está determinada por los niveles de sus precursores, sino que su regulación debe encontrarse más bien en procesos posteriores, tales como la disponibilidad de los precursores o de metabolitos intermedios, variabilidad en procesos específicos relacionados con la conversión de los precursores en volátiles, o algún otro mecanismo regulador aún desconocido. También se estudiaron los volátiles en una población de RILs derivada de un cruce entre Solanum pimpinellifolium entrada TO-937, la especie más próxima al tomate cultivado, la cual produce frutos rojos, y S. lycopersicum cv. "Moneymaker", una variedad de tomate para el mercado en fresco. Esto permitió identificar 102 QTLs para 39 volátiles diferentes, 76 de las cuales no se habían descrito previamente, las cuales se mapearon a lo largo de los 12 cromosomas del tomate utilizando el mapa de marcadores moleculares de SNPs SOLCAP. Posteriormente se evaluaron la mayoría de las QTLs identificadas mediante la determinación de los volátiles en líneas ILs generadas a partir de los mismos materiales. Se observó que casi la mitad de estas QTLs mantuvieron su efecto al ser introgresadas en el fondo genético "Moneymaker", al tiempo que 12 nuevas QTLs se identificaron en esta población de ILs. Algunas de las QTLs identificadas, en base al conocimiento existente sobre el efecto de los compuestos volátiles en nuestra percepción del sabor y el aroma, y en base a su capacidad para mantener su efecto tras su introgresión en el tomate cultivado, resultan ser candidatos prometedores para su utilización en la mejora genética del sabor del tomate. Finalmente, el análisis de la localización en el genoma de las QTLs analizadas en las distintas poblaciones objeto de estudio en esta tesis, junto con las descritas en la bibliografía disponible, puso de relieve el bajo grado de co-localización existente entre las distintas QTLs, lo cual implica que en las especies silvestres relacionadas con el tomate existe un amplio rango de variabilidad genética susceptible de ser utilizado para la mejora de su sabor y su aroma. / [CA] Els fruits produixen i emitixen compostos químics volàtils. Estos són molècules en general de baixa polarita i cadena curta que tenen diverses funcions, i són les responsables de la nostra percepció de l'aroma i de bona part del sabor dels fruits. Esta tesi està centrada a l'estudi dels volàtils del fruit de la tomata, que és un dels cultius hortícoles més importants i un sistema model per a l'estudi del desenvolupament i la maduració del fruit. Es van comparar de forma sistemática els mètodes analítics més habituals per a l'anàlisi de volàtils en fruits de tomata, i es va observar que el perfil de volàtils detectat està fortament condicionat per el mètode analític utilitzat, tant per el procés de preparació de la mostra com per la técnica d'adquisició dels volàtils. Es va concluir que la t`cnica més adequada per a la comparació de grans grups de mostres desde una aproximació multi-òmica consistix en congelar en nitrògen líquid el material vegetal en el momento idoni de recolecció, i analitzar-lo posteriorment per microextracció en fase sòlida (SPME) acoplada a cromatografía de gasos i espectrometría de masses. Es va posar a punt esta técnica i es va utilitzar per a la determinació dels composteos volàtils en varies línies NILs portadores de QTLs de caràcters relacionats en el sabor i l'aroma en fons genètics diversos. Els resultats van permetre associar alguns dels caràcters organolèptics identificats en alteracions en els nivells d'alguns compostos volàtils. També es va observar que el fons genètic té un efecte important sobre la producción d'estos metabolits. Els anàlisi de correlació entre els nivells de volàtils i els metabolits primaris ens van permetre concluir que la producción de compostos volàtils, en general, no està determinada per els nivells dels seus precursors. La seua regulació és deguda a procesos posteriors, com la disponibilitat dels precursors o de metabolits intermediaris, la variabilitat en processos específics relacionats en la conversió dels precursors en volàtils, o en algún altre mecanisme regulador encara desconegut. També es van estudiar els volàtils en una población de RILs rerivada d'un creuament entre Solanum pimpinellifolium entrada TO-937, la espècie silvestre més próxima a la tomatera cultivada i que produix fruits rojos, i S. lycopersicum cv. Moneymaker, una varietat de tomata per al mercat en fresc. Açò va permetre l'identificació de 102 QTLs de 39 volàtils diferents, 76 de les quals no s'havien descrit prèviament, i que es van mapejar al llarg dels 12 cromosomes de la tomatera mitjançant el mapa de marcadors moleculars de SNPs SOLCAP. Posteriorment es van evaluar la majoria de les QTLs identificades mitjançant la determinació dels volàtils en línies ILs generades a partir dels mateixos materials. Es va observar que quasi la meitat de estes QTLs van mantindre el seu efecte al ser introgressades en el fons genètic "Moneymaker". Adicionalment, 12 noves QTLs es van identificar en esta población d'ILs. Algunes de les QTLs identificades, en base al coneiximent existent respecte a l'efecte dels volàtils en la nostra percepció del sabor i l'aroma, i tenin en cónter la seua capacitat de mantindre el seu efecte al ser introgressats en la tomata cultivada, són candidats prometedors per a ser utilitzats en la millora genética del sabor de les tomates. Finalment, l'anàlisi de la localització en el genoma de les QTLs analitzades en les distintes poblacions objecte d'aquesta tesi, junt a les descrites en la bibliografía disponible, va evidenciar que existix una baixa freqüència de co-localització entre les distintes QTLs. Açò implica que existix molta variabilitat genética en les espècies silvestres relacionades en la tomatera, que pot ser utilitzada per a la millora del sabor i l'aroma dels seus fruits. / Rambla Nebot, JL. (2016). GENES AND GENOMIC REGIONS RELATED TO THE PRODUCTION OF VOLATILE COMPOUNDS IN THE TOMATO FRUIT [Tesis doctoral]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/61768 / TESIS / Premios Extraordinarios de tesis doctorales / Compendio

Synthetic fragrances are artificially synthetised organic compounds which are used as fragrant substances in assorted personal care products, perfumes, cosmetics, soaps, detergents, cleansing articles, etc. So-called musk compounds creates significant group of synthetic fragrances which are distinguished by specific fragrance reminiscent of musk. Recently great attention is devoted to musk compounds because they were proved in different units of environment. The aim of diploma thesis was determination of selected linear musk compounds (arocet, aroflorone, linalool 925, lilial, isoamyl salicylate) in real samples of waste water in the influent and effluent from the sewage treatment plant Brno-Modřice. At first optimization of selected method was performed and then this method was used for own determination. Analytes were extracted by solid phase microextraction (SPME) from sample. Method of gas chromatography with mass spectrometry was used for own analysis. The results were used for evaluation of efficiency of removing linear musk compounds from waste water.

Production of renewable fuels is of growing interest due to the ongoing concerns associated with combustion of fossil fuel contributing to global warming. Biomass-derived bio-oil is a potential alternative replacement for conventional fuels. But negative properties such as lower energy density, higher water content and acidity prevent the direct use of bio-oil as a fuel. It is universally agreed that for production of a viable fuel bio-oils must be significantly upgraded. Present upgrading techniques, such as hydrodeoxygenation and esterification consume high amounts of expensive hydrogen or large volumes of alcohols, respectively. Production of low yields continues to be a challenge for hydrodeoxygenation. Therefore, development of more efficient upgrading methods would be desirable. The current research was divided into two parts: in the first part the raw bio-oil was pretreated prior to upgrading to reduce coke formation and catalyst deactivation during upgrading. In the second part pretreated bio-oils were further upgraded by several techniques. The second chapter describes application of an olefination process to raw bio-oil to produce a boiler fuel. In the third chapter, raw bio-oil was pretreated by novel oxidation pretreatment to convert bio-oil aldehydes to carboxylic acids. Aldehydes lead to coke formation and their conversion to carboxylic acids circumvents this issue. Following oxidation pretreatment to raw bio-oil acid anhydride pretreatment was applied to reduce water content which leads to catalyst deactivation during upgrading. The fourth chapter tests esterification of pretreated bio-oil by oxidation to produce boiler fuel with relatively high HHV. The fifth chapter discusses hydrodeoxygenation of oxidized bio-oil produced by oxidation to increase hydrocarbons yield and reduced charring during hydrodeoxygenation. The sixth chapter describes application of catalytic deoxygenation of pretreated bio-oil by oxidation in the presence of pressurized syngas to produce a liquid hydrocarbon mixture. In the seventh chapter we tested direct hydrocracking of pretreated bi-oil by oxidation to produce a liquid hydrocarbon mixture. The end products were analyzed by following the ASTM methods for HHV, water content, viscosity, density, acid value, elemental analysis. Best performing fuels based on high HHV and low acid value were analyzed by FTIR, GC-MS, DHA, 1HNMR and simulated distillation.

High attrition rates in Science, Technology, Engineering, and Mathematics (STEM) fields are major challenges in undergraduate education. Many students enrolled in STEM fields end up switching their majors to non-STEM fields or leave college without earning any academic qualification. Due to these reasons, the United States is facing a critical shortage of future talented STEM personnel in the domestic workforce. Therefore, graduating a sufficient number of talented students in STEM fields has come to national attention. It is important to examine strategies for improving STEM-major retention and undergraduate education in STEM disciplines. The main purpose of this study was to investigate methods to improve students’ social and peer-mentoring interactions within the undergraduate chemistry program at Mississippi State University to improve student learning and their attachment to chemistry and the STEM major. In Chapter II, a study performed to examine peer-mentoring interaction patterns that occur between laboratory partners in the General Chemistry I laboratories is discussed. In this study, five different laboratory partnership types were created. In the development of some partnership types, Math ACT score and lecture section were used as metrics for matching lab partners to create supportive peer-mentoring interactions. Also, students were encouraged to participate in external study groups during the semester. This research study determines whether valued peer-mentoring interactions in the laboratory could support students to be more successful in their chemistry coursework and to have improved social interactions. In Chapter III, a peer review writing assignment that mimics the publication process is presented. This writing assignment supports students to improve their writing skills by reviewing peer write-ups and practicing critical analysis of their work. This assignment is introduced to upper-level undergraduate students to improve their scientific literacy skills in order to prepare them for future scientific communication. In Chapters IV and V, two new laboratory experiments that are connected to real-life scenarios are presented. These laboratory experiments are designed to improve student interest in laboratory learning and to enhance their learning in chromatography techniques and hands-on experience with the GC-MS instrument.

Sound research and effective teaching are both essential to the progress of science. This thesis encompasses two studies to address the two needs: a multi-scale soil study designed to validate a novel soil biological characterization method; and a pilot pedagogical study designed to test the efficacy of authentic science inquiry into gas chromatography. The soil study relies on a comparison of six soils taken from the Bahamas and Michigan. The novel method, using soil-derived VOCs analyzed via gas chromatography-mass spectrometry (GC-MS), proved effective for resolving soils, as hypothesized, and may prove useful for analyzing soil biology rapidly and non-destructively in future studies. The pilot pedagogical study compares traditional recipe-style instruction with authentic science inquiry in an undergraduate chemistry laboratory class. Pre- and post-assessments of students’ conceptual understanding, retention of terms, and attitude revealed the hypothesized superior efficacy of authentic science inquiry over traditional recipe-style instruction.

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Much attention has been recently devoted to sensorially active substances affecting beer quality in the Czech Republic and worldwide. Among them, the heterocyclic and sulphur containing compounds play an important role, some of them with high sensorial activity even in extremely low concentrations. Trace amounts of these compounds, which can be frequently found in foods, participate in formation of their aroma and this effect can be generally evaluated as favorable However, in malt or beer it is true only to a limited extent and the presence of heterocyclic and sulphur containing compounds are in this respect assessed rather unfavorably. The aim of the present study was to provide a survey about of problems in the field of sulphur containing compounds in barley, malt and beer, to describe metabolic paths leading to their formation and to verify experimentally possibilities of their determination using modern analytical methods. Sulphur-containing amino acids are a natural part of barley, malt and beer and are precursors of the origin of volatile sulphur substances. The most frequently occurring sulphur amino acids, metionine, cysteine and homocysteine, were selected for analytical monitoring. The method of gas chromatography was used to determine sulphur-containing amino acids in barley, malt and beer. Prior to the analysis, sulphur-containing amino acids were derived and volatile N(O,S)-ethoxycarbonyl propyl esters were formed; they were subsequently analyzed using the gas chromatography with mass detector (GC/ MSD) and the gas chromatography with flame photo detector (GC/ FPD). Direct analysis of sulphur volatile substances is possible only rarely as they are found in the analyzed matrices (malt, beer) only in very low concentrations ( g/kg,l - ng/kg,l). Before the analysis, the analytes must be extracted from the matrix and concentrated. The modern analytical methods SPME (Solid Phase Micro Extraction), SPDE (Solid Phase Dynamic Extraction) and TDAS (Thermal Desorption Autosampler) were experimentally compared for the extraction and subsequent concentration of sulphur volatile substances. The method of gas chromatography with flame photo detector was used to determine sulphur volatile substances. Following volatile sulphur substances were monitored: dimethyl sulphide, dimethyl disulphide, dimethyl trisulphide, carbon disulphide, ethyl sulphide, diethyl disulphide, methionol, 3-methylthiophen, ethyl thioacetate, 2-methyl-1-buthanthiol. Only metionine was detected in significant amounts in the barley samples analyzed. Not only content but also dependence on a variety and locality were studied. Further, changes in methionine, cysteine and PDMS content during malting were followed. Results proved a significant decline in these substances content depending on the kilning temperature. Three types of fibers were tested for the analyses of the selected volatile sulphur substances in beer in the SPME method. PEG - a fiber with stationary phase Carbowax, PDMS - a fiber with stationary phase polydimethylsiloxan and a combined fiber CAR/PDMS - Carboxen and polydimethylsiloxan. Carbon disulphide, methionol, dimethyl sulphide, 3-methylthiophen and diethyl disulphide were detected with this method. Content of the other analyzed volatile sulphur substances was below the limit of detection. Further was tested usage the SPDE and TDAS methods. Both methods appear to be the suitable for the determination of volatile sulphur substances in beer.

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