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Made available in DSpace on 2016-08-29T15:35:42Z (GMT). No. of bitstreams: 1 tese_9765_Elizângela Monteverde Ogawa.pdf: 2598194 bytes, checksum: 1787eb1dd5c33a454217a32f9cdaa732 (MD5) Previous issue date: 2016-03-23 / O abacaxi é o fruto do abacaxizeiro (Ananas comosus (L.) Merril), uma planta de clima tropical, perene, monocotiledônea, pertencente à família Bromeliaceae.1 O fruto é constituído por 100 a 200 frutilhos fundidos entre si sobre um eixo central. O sabor característico doce/azedo o torna amplamente apreciado pelos consumidores em todo o mundo. Além disso, ele também é usado por seus efeitos medicinais por apresentar a bromelina, uma enzima proteolítica com atividades farmacológicas, tais como anti-inflamatórias e inibição da agregação plaquetária. Além dessa protease, polissacarídeos são outras macromoléculas responsáveis pelos benefícios do abacaxi. A fibra da casca do fruto pode encurtar o tempo de trânsito gastrointestinal e melhorar o crescimento de pro-bióticos no intestino.2 Trata-se de uma fruta que possui elevado teor energético, devido à sua alta composição de carboidratos, e valor nutritivo pela presença de sais minerais (cálcio, potássio, fósforo, magnésio, sódio, cobre e iodo) e de vitaminas, principalmente ácido ascórbico, niacina, tiamina, riboflavina.1 O fruto é utilizado tanto para o consumo in natura quanto industrializado, em diferentes formas: pedaços em calda, suco, pedaços cristalizados e geleias.

Submitted by Luciana Ferreira (lucgeral@gmail.com) on 2016-08-05T13:14:47Z No. of bitstreams: 2 Dissertação - Verônica Vale Carvalho - 2016.pdf: 3350706 bytes, checksum: a2b65a96388e547cf16aa0fd45a20f7f (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) / Approved for entry into archive by Luciana Ferreira (lucgeral@gmail.com) on 2016-08-05T13:17:53Z (GMT) No. of bitstreams: 2 Dissertação - Verônica Vale Carvalho - 2016.pdf: 3350706 bytes, checksum: a2b65a96388e547cf16aa0fd45a20f7f (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) / Made available in DSpace on 2016-08-05T13:17:53Z (GMT). No. of bitstreams: 2 Dissertação - Verônica Vale Carvalho - 2016.pdf: 3350706 bytes, checksum: a2b65a96388e547cf16aa0fd45a20f7f (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) Previous issue date: 2016-07-25 / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES / Heavy oil fractions studies are of great importance for the oil industry, receiving special attention in recent decades due to the interest to meet them in order to obtain compounds with higher added value derived from this. Moreover, these studies also aim solutions to the problems caused by these fractions during all processing steps oil. Asphaltenes in NMP produces two fractions, a soluble and the other insoluble in NMP. It was suggested that the NI fraction present low content of aromatic compounds, opening a new debate on the composition of asphaltenes which are widely discussed in the literature as aromatic and polar compounds. In the present work is the chemical study of these asphaltenes fractions by mass spectrometry of high resolution mass and accuracy, making use of the resonance cyclotron Ion Fourier Transform (FT-ICR MS) associated with the source of atmospheric pressure ionization - ESI (electrospray ionization), infrared, fluorescence and 1H NMR. The infrared analysis, 1H NMR and Fluorescence made it possible to observe differences among samples, where NS fraction had higher amounts of heteroatoms present and a higher percentage of aromatic hydrogens and NI fraction is nonpolar in the presence of increasing amounts of alkyl and naphthenic hydrocarbons. The results of FT-ICR MS corroborated with the other results, showing that the NS fractions showed high proportion of heteroatomics species and higher DBE values compared NI fractions exhibited predominantly hydrocarbon compounds and derisory amounts of heteroatoms and also insignificant quantities compounds of DBE values different from zero. / Os estudos das frações pesadas do petróleo são de grande importância para a indústria petrolífera, recebendo atenção especial nas últimas décadas devido ao interesse em conhecê-las visando a obtenção de compostos com maior valor agregado oriundos desta. Por outro lado, estes estudos também objetivam soluções para os problemas causados por essas frações durante todas as etapas de processamento do petróleo. Os asfaltenos em NMP produzem duas frações, uma solúvel e outra insolúvel em NMP. Foi sugerido que a fração NI apresente baixo teor de compostos aromáticos, abrindo um novo debate sobre a composição dos asfaltenos que são largamente discutidos na literatura como compostos aromáticos e polares. No presente trabalho realizou-se o estudo químico destas frações de asfaltenos por espectrometria de massas de altíssima resolução e exatidão, fazendo uso da Ressonância Ciclotrônica de Íons com Transformada de Fourier, (FT-ICR MS) associada com a fonte de ionização a pressão atmosférica – ESI (ionização por electrospray), infravermelho, fluorescência e RMN de 1H. As análises de infravermelho, RMN de 1H e fluorescência, possibilitaram observar as diferenças existentes entre as amostras, onde a fração NS apresentou maiores quantidades de heteroátomos presentes e maior porcentagem de hidrogênios aromáticos e a fração NI se mostrou apolar com a presença de maiores quantidades de hidrocarbonetos alquílicos e naftênicos. Os resultados de FT-ICR MS corroboraram com os demais resultados, evidenciando que, as frações NS apresentaram elevada proporção de espécies heteroatômicas e maiores valores de DBE quando comparadas as frações NI que exibiram predominância de compostos hidrocarbonetos e quantidades irrisórias de heteroátomos e também quantidades insignificantes de compostos com valores de DBE diferentes de zero.

Orientador: Marcos Nogueira Eberlin / Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Química / Made available in DSpace on 2018-08-17T19:44:03Z (GMT). No. of bitstreams: 1 Vaz_BoniekGontijo_D.pdf: 5976612 bytes, checksum: 09cb6bf00d2c85b09a8ad20578b0ac32 (MD5) Previous issue date: 2011 / Resumo: A ionização por eletrospray (ESI) acoplada com a espectrometria de massas de ressonância ciclotrônica de íons por transformada de Fourrier (FT-ICR MS) permite a detecção de milhares de compostos polares (N, S e O) no petróleo e seus derivados, sem separação cromatográfica. ¿Petroleômica¿ é, portanto, a caracterização do petróleo a nível molecular. Neste trabalho, petróleos de diferentes níveis de evolução térmica, amostras de diesel obtidas por processos diferentes (hidrotratamento e oxitratamento) e cortes de destilação obtidos da destilação molecular de resíduo de petróleo foram analisados usando esta técnica. A primeira parte do trabalho consistiu na análise de petróleos com diferentes níveis de evolução térmica. Com o aumento do estresse térmico, observou-se um aumento da condensação, da aromatização de estruturas cíclicas polares e uma diminuição do número de carbono das classes de compostos identificadas. A intensidade relativa dos compostos pirrólicos foi usada para agrupar os óleos de mesmo nível de evolução térmica usando Análise dos Componentes Principais (PCA), que mostrou bastante eficiente. Na segunda parte, a análise de amostras de diesel obtidas por condições operacionais diferentes (temperatura, pressão e velocidade espacial) do hidrotratamento e pelo processo de oxitratamento, mostrou a produção, respectivamente, de espécies de baixo valores de DBE (do inglês Double Bond Equivalent), devido a hidrogenação dos anéis aromáticos presentes nos compostos polares, e uma variedade de classes contendo mais que um heteroatômo, como Ox ,NOx and SOx, devido a oxidação química dos hidrocarbonetos e compostos polares. A última parte consistiu na análise dos cortes de destilação. Evidenciaram-se com a caracterização de cada corte de destilação as tendências composicionais com aumento da temperatura de destilação. O peso molecular, aromaticidade, o conteúdo de heteroátomos e a distribuição do número de carbono aumentaram proporcionalmente a temperatura de destilação. Os resultados mostraram que é possível a partir dos milhares de compostos, identificados rotineiramente por FT-ICR MS, predizer as propriedades do petróleo e seus derivados, como também na otimização de processos como aqueles que reduzem o nível dos compostos NOS / Abstract: Electrospray ionization (ESI) coupled with Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) allows the direct detection of thousands of polar compounds (N, S and O) in petroleum and its derivatives, without chromatographic separation. ''Petroleomics¿¿ is therefore the characterization of petroleum at the molecular level. In this work, oils from different levels of thermal maturity, diesel fuel obtained by different processes (hydrotreatment and oxitreatment) and distillate cuts obtained from molecular distillation of petroleum residue were analyzed using this technique. The first part of this study consisted in the analysis of oils of different levels of thermal maturity. With increasing thermal stress, condensation and aromatization of the polar cores increase, and the number of alkyl carbons decreases. The relative intensity of the pyrrolic compounds were used for grouping the oils with same level of thermal maturity by Principal Analysis Components (PCA), that shown to be quite efficient. In a second step, the analysis of different diesel fuel oil samples, obtained from different operational conditions (temperature, pressure and liquid hourly space velocity) of hydrotreatment and by oxitreatment process, showed the production, respectively, of lower DBE (Double Bond Equivalent) species, due the hydrogenation of the aromatic rings present in the polar compounds, and a variety of classes containing more than one heteroatom, such as Ox ,NOx and SOx, due the chemical oxidation of hydrocarbons and heteroatom compounds present in these fuel. The last stage consisted in the analysis of distillate cuts. Each distillate cut was characterized to mark compositional trends with increased distillation temperature. The molecular weight, aromaticity, heteroatom content and carbon number distribution increase proportionately with the temperature. The results show that it is possible from the thousands compounds, identified routinely by FTICR MS analysis, predict the properties of petroleum and its derivatives, as well help improve processes such that used for reduce the level of NSO compounds / Doutorado / Quimica Organica / Doutor em Ciências

Submitted by Maykon Nascimento (maykon.albani@hotmail.com) on 2014-12-19T17:57:04Z No. of bitstreams: 2 license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5) Dissertacao Identificação Química em Nível Molecular de Amostras de de Maconha por ESI-FT-ICR MS.pdf: 5116408 bytes, checksum: bd1abd84e579ae77841f93ccc152cb2f (MD5) / Approved for entry into archive by Elizabete Silva (elizabete.silva@ufes.br) on 2014-12-19T18:13:41Z (GMT) No. of bitstreams: 2 license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5) Dissertacao Identificação Química em Nível Molecular de Amostras de de Maconha por ESI-FT-ICR MS.pdf: 5116408 bytes, checksum: bd1abd84e579ae77841f93ccc152cb2f (MD5) / Made available in DSpace on 2014-12-19T18:13:41Z (GMT). No. of bitstreams: 2 license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5) Dissertacao Identificação Química em Nível Molecular de Amostras de de Maconha por ESI-FT-ICR MS.pdf: 5116408 bytes, checksum: bd1abd84e579ae77841f93ccc152cb2f (MD5) Previous issue date: 2014 / mais consumida no país, e proscrita pela Lei n° 11.343 de 23 de agosto de 2006 (chamada de “nova lei de droga”), onde todos os isômeros, sais, éteres e ésteres do ∆9-Tetrahidrocannabinol (THC), princípio ativo, foram proscritos. O método utilizado pela Polícia Civil do Estado do Espírito Santo para a identificação de cannabinóides é o teste colorimétrico, por meio de solução básica de Salt Fast Blue B, o qual apresenta resultados falsos negativos e falsos positivos. A técnica de espectrometria de massas de altíssima resolução e exatidão de massas (ESI(-)FTICR MS), permite detectar os principais cannabinóides na forma de molécula desprotonada, íon [M-H]-. Alguns íons que podem ser identificados são: [CBN - H]- de m/z 309 (CBN = cannabinol); [THC - H]- de m/z 313 (THC = tetrahidrocannabinol) e [CBD - H]- de m/z 313; [CBC - H]- de m/z 327 (CBC = cannabicromeno); [CBEA - H]- de m/z 345 (CBEA = ácido cannabielsóico); [CBNA - H]- de m/z 353 (CBNA = ácido cannabinólico); [THCA - H]- de m/z 357 (THCA = ácido tetrahidrocannabinólico); [8α, 11-Bis-hydroxy-∆9-THC-A - H]- de m/z 389); [∆9-THCA +C2H2O - H]- de m/z 357; e dímeros com m/z de 637, 653, 673, 681, 685 e 717. Foram encontrados adulterantes identificados como [M + N + H]+ : 491; [2M + N + H]+ : 819 e [3M + N + H]+ : 1147, onde M = OTHC (328Da C21H28O3) e N = Nicotina (162Da C10H14N2), além de lidocaína e cocaína. Ainda foram identificados alguns noncannabinóides como Cannflavino A e B e ácidos graxos como palmítico, oleico, linolênico e gama-linolênico nos extratos de sementes de Cannabis. Este estudo tem o objetivo de identificar o perfil químico de amostras de maconha, apreendidas pela Polícia Civil do Estado do Espírito Santo, por ESI(±)-FT-ICR MS. / The Cannabis sativa L. is well known in Brazil as "maconha". This is the most consumed drug in this country, proscribed by the Law number 11.343 of 23rd August 2006(called "new drug law) , where all isomers, salts, ethers and esters of ∆9Tetrahidrocannabinol (THC), active principle, were proscribed. The method used by the Civil Police of Espírito Santo state to identify the cannabinoids is the test called "colorimetric. It is used by a basic solution of Salt Fast Blue B, which presents results false negatives and false positive. The technic of mass spectrometry of high solution and mass accuracies, ESI(-)FT-ICR MS, allows to detect the main cannabinoids in the form of molecules deprotonated , ions [M-H]. Some ions that can be identified are: [CBN-H]- of m/z 309 (CBN = cannabinol); [THC - H]- of m/z 313 (THC = tetrahidrocannabinol) and [CBD - H]- of m/z 313; [CBC –H]- of 327 (CBC = cannabicromeno); [CBEA - H]- of m/z 345 (CBEA = acid cannabielsóico); [CBNA - H] of m/z 353 (CBEA = acid cannabinólico); [THCA-H] de m/z 357 (THCA = acid tetrahidrocannabinólico); [8α,11-Bis-hydroxy-∆9-THC-A - H]- de m/z 389); [∆9-THCA +C2H2O - H]- of m/z 357; and dimers with m/z 637, 653, 673, 681, 685 and 717. Identified as contaminants found: [M + H]+: 491; [2M + N + H]+: 819; [3M + N + H]+: 1147, where M = OTHC (328Da C21H28O3) and N is nicotine (C10H14N2 162Da) beyond lidocaine and cocaine. Still some noncannabinóides were identified as: Cannflavino A and B and fatty acids such as palmitic, oleic, linoleic and gammalinolenic acid in the extracts of cannabis seeds. This study has the purpose to identify the chemical profile from samples of cannabis seized by the Civil Police from Espirito Santo state, by ESI(±)-FT-ICR MS.

Soot formation mechanisms have been a target of intense research for decades. The various stages in the soot formation mechanism have been accepted and recognized, nevertheless, the nucleation stage, which corresponds to the transition from gas phase polycyclic aromatic hydrocarbons (PAH) to condensed particles, is controversial. Pyrene dimerization is considered by many models to be the first step in soot nucleation. In this work, a jet-stirred reactor (JSR) in the temperature range of 700 – 1200 K was used to perform pyrene pyrolysis and to study the various dimerization Nascent particles were chemically analyzed using Fourier-transform ion cyclotron resonance high resolution mass spectrometry (FT-ICR MS) with a laser desorption ionization (LDI) source. Simulations were realized based on a simple kinetic model using CHEMKIN-PRO, which addressed three different dimerization pathways: 1) physical dimerization of two pyrene molecules (P-DIM), 2) physical dimerization between a pyrene molecule and a pyrenyl radical (PR-DIM), and/or 3) chemical dimerization between two pyrenyl radicals (C-DIM). The detected species presented 202 and 402 Da masses in the mass spectra with different intensities. At higher temperatures, the formation rate was enhanced due to the sensibility of particle formation to the reaction temperature. The first temperature regime was identified at 700 – 900 K, where the detected species contained only pyrene molecules, stacked by Van der Waals forces (P-DIM). In the 900–1100 K range, the formation of pyrenyl radicals was considered, and the production of PR-DIM was favored. In the higher temperature range (1100–1200 K), the greater species' mass were located and related to the dimerization of two pyrenyl radicals (C-DIM). The temperature increase was reflected in the production of higher concentrations of the pyrenyl radical, resulting in the dominance of the chemical dimerization pathway at 1200 K. The use of different initial concentrations of pyrene in the simulations did not significantly affect the outcome. Results of the experiment were reflected in the simulations, based on the model used, revealing the tendency of the three dimerization pathways, the decreased survival rate of physically-formed dimers, and the enhanced production of chemically-linked dimers at high temperatures.

Host-guest interactions have been well studied in the new century to obtain fundamental insights into supramolecular chemistry. Most of the pioneering works have been done using techniques such as NMR, X-ray crystallography, IR spectroscopy and so on. However, none of these techniques is universal for the investigation of all types of supramolecules, and usually they have one or more limiting factors such as relatively large sample consumption, matrix effects from solvents, etc. Electrospray mass spectrometry has been widely used to investigate host-guest interactions in the gas phase. A particular advantage of gas phase host-guest research is that the experimental results can be directly compared to computational results because complicating interferences from solvents are not present. Thus electrospray mass spectrometry coupled with high-level computational methods becomes a powerful tool to elucidate binding behavior in host-guest complexes. With rigid, symmetric structures available in a range of sizes, cucurbiturils have been ideal prototypical host molecules in host-guest chemistry since they were characterized in 1980s. Recent research in my group has shown cucurbiturils can form various complexes with positive ions in the gas phase, such as molecular containers trapping small neutral guest molecules inside or wheel-and-axle architectures with linear molecules threaded through. Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) is an ideal technique for investigation of host-guest supramolecular complexes due to its ultra-high mass resolving power, ultra-high mass accuracy, and high sensitivity. Moreover it has the capability of trapping ions for ion chemistry, and versatile tandem mass spectrometry capabilities. This dissertation focuses on the characterization of cucurbituril complexes in the gas phase using electrospray ionization FT-ICR mass spectrometry. Chapter 1 describes FTICR mass spectrometry techniques including principles, performance, instrumentation and applications. Electrospray ionization methods are also discussed in this chapter. Chapter 2 introduces structures, properties, synthesis and host-guest chemistry of the cucurbituril family. Chapters 3 investigate cucurbituril complexation behavior with amino acids and peptides. Chapter 4 investigates the alkali metal ions “lids removal” from cucurbit[5]uril molecular box. Chapter 5 characterizes the cucurbit[6]uril pseudorotaxanes in the gas phase. Chapter 6 characterizes the complexes formed by cucurbit[6]uril and α,ω-alkyldiammonium cations in the gas phase, using energy-resolved SORI-CID method. High-level computational methods were also performed to explain the experimental results.

This thesis focuses on using mass spectrometry-based techniques for characterizing the structure and behavior of cucurbituril complexes in the gas phase. Both solvent and counter ion effects can be completely eliminated in the gas phase and the intrinsic interactions in the system are directly shown in the experimental results. Chapter 1 introduces the structures, properties and host-guest chemistry of cucurbituril, and FTICR mass spectrometry including instrumentation, performance and working principles. Two mass spectrometry-based methods for supramolecular characterization, sustained off-resonance irradiation collision induced dissociation (SORI CID) and ion molecule equilibrium measurements, are also discussed in this chapter. Chapter 2 characterizes the dissociation and reaction behaviors of the complexes formed by cucurbit[5]uril (CB5) and primary monoamines [CH3(CH2)nNH2, n = 0-7] as well as similar studies of decamethylcucurbit[5]uril (mc5) in the gas phase. This study probes host-guest interactions between the neutral cucurbituril host and alkyl chains of varying length. All the cucurbit[5]uril and decamethylcucurbit[5]uril complexes have external binding. The dissociation thresholds of the complexes suggest that the optimum monoammonium chain length for binding CB5 in the gas phase occurs for n = 2, whereas for mc5 the optimum is n = 0. Reactivity studies of CB5 and mc5 complexes indicate the highest binding affinity appears at n = 6 for CB5 and n = 5 for mc5. Chapter 3 investigates the complexes formed by cucurbit[6]uril and primary monoamines using energy resolved SORI CID methods and ion molecule equilibrium measurements. The fragmentation data, branching ratios for the various channels, and the reactivities of the complexes suggest the complexes have the monoammonium threaded through the cavity of CB6 forming a pseudorotaxane architecture. Reactivity studies of complexes of cucurbit[7]uril reveal behaviors distinctive from CB5, mc5 or CB6, which suggests both internally-bound and externally-bound structures are present in CB7 complexes.

Orientadores: Marcos Nogueira Eberlin, Eugenio Vaz dos Santos Neto / Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Química / Made available in DSpace on 2018-08-22T16:54:54Z (GMT). No. of bitstreams: 1 Pereira_RosanaCardosoLopes_D.pdf: 5832219 bytes, checksum: 88820b58f8b6360b78a6aa2f16ceb943 (MD5) Previous issue date: 2012 / Resumo: Este trabalho consistiu na aplicação de tecnologia que se encontra hoje na vanguarda do conhecimento: a Petroleômica via ESI FT-ICR MS, com o objetivo de caracterizar as mais diversas classes de compostos polares ácidos presentes em amostras representativas de óleos de bacias brasileiras. O propósito ambicioso foi o de focalizar aspectos relacionados à toda cadeia de valor da indústria do petróleo, desde a geração do óleo até o seu refino, visando contribuir para novos estudos de interesse às atividades de upstream e downstream da PETROBRAS e, principalmente, fomentar a integração dos conhecimentos das diferentes áreas, o que contribuirá para ganhos de produtividade da empresa. A técnica ESI FT-ICR-MS mostrou-se uma técnica rápida e adequada para acompanhar as alterações verificadas na composição de amostras de petróleo, fornecendo subsídios a partir de uma caracterização única, para estudos diversos, abrangendo toda a cadeia de valor da indústria do petróleo. As alterações composicionais de óleos e extratos obtidos em experimentos de maturação artificial por hidropirólise de matéria orgânica dos tipos I e III foram avaliadas, evidenciando o potencial da técnica para utilização em estudos cinéticos. O estudo de biodegradação utilizando trinta amostras de óleos da Bacia Potiguar evidenciou que a técnica é sensível as variações de composição dos compostos polares que ocorrem em função do processo de biodegradação, e as amostras puderam ser agrupadas de acordo com o grau de biodegradação através da utilização de ferramentas quimiométricas (PCA). A partir dos dados de caracterização obtidos por ESI FT-ICR MS, foi possível agregar informações úteis para o entendimento de comportamentos diferenciados frente à tendência de formação de emulsão/gel durante a produção e frente à corrosão durante o refino / Abstract: This work focuses on the application of a technology that is cutting edge: Petroleomics by ESI FT-ICR MS with the goal of characterizing the large variety of acidic polar compound classes present in representative petroleum samples from Brazilian basins. The ambitious proposal was to focus on aspects related to the whole petroleum industry chain, since crude oil generation up to its processing in refinery units, to contribute to state-of-the-art studies of interest to upstream and downstream activities in PETROBRAS and mostly to encourage the knowledge integration, i.e. to form or blend the information into a whole, to UNITE, accessing high levels of productivity. The ESI FT-ICR MS technique exhibits characteristics like fast response, resolution, selectivity and sensibility, which make it suitable to monitor the changes in composition of petroleum samples and because of its unique and comprehensive characterization attained, to help different studies in the whole petroleum industry chain. The compositional alteration observed in extracts and oils during artificial maturation experiments by hydrouspyrolysis of organic matter types I and III were evaluated showing the potential of the technique to kinetic studies. Biodegradation studies were performed on 30 petroleum samples from Potiguar Basin and the results showed that the technique is sensitive to the variations on the composition of the polar compounds that occur as a result of the biodegradation process, and additionally, that the samples can be grouped according to their biodegradation level by the use of chimiometric tools (PCA). Also from the characterization data from ESI FT-ICR MS analysis it was shown that very useful information can be provided to better understand the differences in the rheological and corrosion behaviors of petroleum samples / Doutorado / Quimica Analitica / Doutora em Ciências

Les pétroles utilisés en raffinage étant de plus en plus lourds et chargés en métaux et hétéroélements, il est d’une grande importance pour les activités de raffinage de connaître la spéciation de ces espèces au sein des produits pétroliers et leurs comportements durant les procédés de raffinage. Afin d’apporter des réponses à cette problématique des techniques de caractérisation élémentaire et moléculaire ont été utilisées notamment par ICP MS Haute Résolution et FT ICR MS respectivement. Ces techniques analytiques sont appliquées à différents échantillons pétroliers provenant parfois de procédés de raffinage et les informations obtenues au niveau élémentaire et moléculaire sont utilisées de manières complémentaires pour améliorer notre compréhension des mécanismes se produisant au sein de nos échantillons durant les activités de raffinage. / The crude oils available for the refining industry are heavier and heavier and more concentrated in metals and heteroelements. It is thus of great importance to study the speciation of these species within the petroleum products and their behavior during the refining processes. To answer that problematic, elemental and molecular characterization techniques have been used, mainly High Resolution ICP MS and FT ICR MS for the elemental and molecular characterization respectively. The analytical techniques quoted are used for the analysis of several petroleum products sometimes originating from refining processes and the information obtained at the elemental and molecular level are combined to improve our understanding of the mechanisms occurring within our samples during refining activities.