Thesis (Ph. D.)--Florida State University, 2004. / Advisor: Dr. Alan G. Marshall, Florida State University, College of Arts and Sciences, Department of Chemistry and Biochemistry. Title and description from dissertation home page (viewed June 16, 2004). Includes bibliographical references.

Thesis (Ph. D.)--University of Missouri-Columbia, 1998. / Typescript. Vita. Includes bibliographical references (leaves 134-139). Also available on the Internet.

A novel analytical method is developed to examine the chemical composition of plant oils by electrospray ionisation high-resolution Fourier transform ion cyclotron resonance mass spectrometry in both positive- and negative-ion modes. To date, this is the first reported application of this technique for the study of macadamia nut oil. Samples of macadamia nut oil from the Macadamia Integrifolia- Proteaceae family (smooth shell) are examined. The fatty acid profile of the oil is obtained by this mass spectrometric examination of the transesterified and hydrolysed oil samples. The Fourier transform ion-cyclotron resonance mass spectrometry results are compared to those obtained from similar samples using gas chromatography-mass spectrometry techniques. High performance liquid chromatography and Fourier transform ion cyclotron resonance mass spectrometry are used to separate and assign the isomers present in the methanol extract of the oils in separate experiments. Significant results in this study include: - The first observation and identity of a number of oxidised triacylglycerols in macadamia oil samples. - The first observation of oxidised and free fatty acids, measured directly in hydrolysed oil and in the methanol extract of macadamia oil. - High resolution Fourier transform ion cyclotron resonance mass spectrometry in broadband mode which enables isobars to be observed. - Esterified oil Fourier transform ion cyclotron resonance mass spectrometry results are consistent with our gas chromatography-mass spectrometry results and with the results of similar studies on macadamia oil in the literature. - A number of fatty acids with odd number of carbon atoms are observed in the oil. - In electrospray ionisation Fourier transform ion cyclotron resonance mass spectrometry of oils, the sample preparation is straightforward. The sample is dissolved in methanol or acetonitrile and the solution is introduced to the electrospray source directly. Introducing oil samples to the gas chromatograph-mass spectrometer needs the oils to be esterified prior to the analysis. - In this work, state-of-the-art mass spectrometry demonstrates distinct advantages in comparison to gas chromatography measurements such as direct identification of free fatty acids in oil samples, whereas this is not possible in gas chromatography-mass spectrometry due to the required esterification step prior to the analysis. - High performance liquid chromatography fraction collection is combined with Fourier transform ion cyclotron resonance mass spectrometry in off-line mode and found to improve the sensitivity, selectivity and signal to noise levels due to the lower number of compounds in each high performance liquid chromatography fraction compared to the methanol extract of macadamia oil sample. Also isomers of monoacylglycerols have been resolved using the high performance liquid chromatography technique.

Thesis (Ph. D.)--University of Adelaide, Dept. of Organic Chemistry, 1985. / Includes bibliographical references (leaves 177-193).

Thesis (Ph.D.)--McMaster University (Canada), 1995. / Source: Dissertation Abstracts International, Volume: 57-03, Section: B, page: 1870. Adviser: D. A. Thompson.

Thesis (Ph. D.)--Florida State University, 2004. / Advisor: Dr. Alan Marshall, Florida State University, College of Arts and Sciences, Dept. of Chemistry and Biochemistry. Title and description from dissertation home page (viewed June 1, 2005). Document formatted into pages; contains xix, 146 pages. Includes bibliographical references.

Thesis (Ph. D.)--University of Texas at Austin, 1998. / Vita. Includes bibliographical references. Available also in a digital version from Dissertation Abstracts.

Thesis (Ph. D.)--University of Texas at Austin, 1998. / Vita. Includes bibliographical references. Available also in a digital version from Dissertation Abstracts.

Thesis (Ph. D.)--Florida State University, 2005. / Advisor: Alan G. Marshall, Florida State University, College of Arts and Sciences, Dept. of Chemistry and Biochemistry. Title and description from dissertation home page (viewed Jan. 26, 2006). Document formatted into pages; contains xxi, 145 pages. Includes bibliographical references.

Orientador: Marcos Nogueira Eberlin / Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Química / Made available in DSpace on 2018-08-18T09:41:24Z (GMT). No. of bitstreams: 1 Corilo_YuriEberlimde_D.pdf: 4417614 bytes, checksum: 7a85e3bba0b874b78ffadbe91ce6a5e8 (MD5) Previous issue date: 2011 / Resumo: Amostras de petróleos bruto e derivados podem ser caracterizadas com altíssima rapidez e eficiência através da técnica denominada petroleômica por espectrometria de massas por ressonância ciclotrônica de íons e transformada de Fourier (FT-ICR MS). Milhares de marcadores polares são resolvidos e identificados em questão de 6 ~ 7 minutos com muita agilidade e confiabilidade. A técnica produz, porém, uma enormidade de dados que precisam ser tratados com eficiência, através de um software que combine estratégias eficientes de programação e inteligência química no processamento e visualização. Neste trabalho, toda uma estratégia já aprovada em testes preliminares foi desenvolvida com esta finalidade. Esta estratégia levou a atribuição da composição elementar inequívoca para todos os sinais adquiridos. As etapas envolveram: a atribuição da m/z para cada sinal do espectro, a atribuição do limiar ótimo de intensidade para o ruído de cada espectro individualmente, a construção de um banco de dados teórico de correlação massa e fórmula molecular para os possíveis constituintes polares do petróleo, a atribuição da composição elementar para cada sinal através da comparação com este banco teórico, a eliminação de duplicidade de atribuições através da confirmação do padrão isotópico e comparação com séries homólogas, a organização dos dados por classes (heteroátomos) e tipo (Double bond equivalent - DBE) e a construção de bibliotecas gráficas para a visualização e interpretação das atribuições (Diagramas de Kendrick e van Krevelen). A combinação destes algoritmos e a execução automática deles formam o software de altíssima eficiência e alta tecnologia para tratamento e visualização de dados de petroleômica por FT- ICR MS. Este software foi e está sendo utilizado pelo grupo de pesquisa como ferramenta para diferentes linhas de pesquisa em petroleômica por FT-ICR MS aplicada a petróleo e seus derivados, entre elas: a) acompanhamento do processo de eliminação de compostos polares de diesel através de hidrotratamento e oxitratamento, b) atribuição e detalhamento de ácidos naftênicos presentes no petróleo, a sua correlação com índice de corrosão associado, c) o acompanhamento rápido para processos visando sua remoção e d) análises de frações de asfaltenos e a identificação de contaminantes / Abstract: Crude oil samples and their derivatives can be characterized with ultra high speed and efficiency through the technique called petroleomics by Fourier transform ion cyclotron resonance mass spectrometry (FT ICR-MS). Thousands of polar markers are resolved and identified in ~ 6-7 minutes with great reliability and agility. This technique provides a large amount of data that requires efficient procedures for data processing. This may be achieved with software that combines efficient programming strategies and chemical intelligence in processing and graphical displays. In this work, all strategies already approved by preliminary data were applied with this goal. Through these strategies all unequivocal elementary compositions were achieved for all resolved signals in the spectra. The steps performed were: attribution of m/z value for each signal; attribution of the best intensity threshold for noise for each individual spectrum; theoretical data base elaboration with mass and molecular formula for all possible polar compounds present in petroleum; elemental composition assignments for each signal through data base comparison; duplicated assignment elimination by isotopic pattern confirmation and homologous series comparison; data organization by heteroatom classes and type (DBE); and graphical library elaboration needed to assist assignment interpretation (Kendrick and van Krevelen Diagrams). The combination of all these algorithms with automatic execution establishes highly efficient software and highly technological petroleomics data processing by FT- ICR MS. This software is being used by our research group as a study tool in different research areas and for different goals, specifically in Petroleomics by FT-ICR MS applied to crude oil and its derivatives. Some of them are (a) monitoring polar compound removal from diesel by hydro and oxy treatments, (b) detailed naphthenic acid assignment, and monitoring of their correlation with and (c) their removal processes and (d) identification of asphaltene fraction and identification of contaminants / Doutorado / Quimica Organica / Doutor em Ciências