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Dissertations / Theses on the topic 'In silico GC/MS data'

Author: Grafiati

Published: 5 June 2025

Last updated: 2 August 2025

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1

De, vaugelade du breuillac Segolene. "Évaluation des paramètres nécessaires à la détermination de la Date de Durabilité Minimale (DDM) et de la Période après Ouverture (PAO) des émulsions cosmétiques." Thesis, Université Paris-Saclay (ComUE), 2018. http://www.theses.fr/2018SACLX022.

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Depuis le 11 juillet 2013, date d’application du Règlement cosmétique (CE) No 1223/2009, les metteurs sur le marché sont dans l’obligation de mentionner sur leurs produits la Date de Durabilité Minimale (DDM), ou si celle-ci excède 30 mois, la Période Après Ouverture (PAO). L’estimation de ces dates n’est pas encadrée réglementairement. Cosmetics Europe, l’Agence nationale de sécurité du médicament et des produits de santé, le Comité scientifique pour la sécurité du consommateur ou encore la Commission Européenne proposent des lignes directrices, mais les conditions d’étude pour la déterminati

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2

Zhang, Penghan. "Application of GC×GC-MS in VOC analysis of fermented beverages." Doctoral thesis, Università degli studi di Trento, 2021. http://hdl.handle.net/11572/323992.

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GC×GC is an efficient tool for the analysis of volatile compound. However, improvements are still required on VOC extraction, GC×GC setup and data processing. Different sample preparation techniques and GC×GC setup were compared based on the literature study and experimental results. Each VOC extraction technology has its own drawbacks and needs new developments. There wasn’t an ideal sample preparation technique to recover all the VOCs from the beverage sample. Furthermore, the VOCs recovered by different techniques were very different. The discussion of the pros and cons of the different tec

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3

BACCOLO, GIACOMO. "Chemometrics approaches for the automatic analysis of metabolomics GC-MS data." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2022. http://hdl.handle.net/10281/374731.

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La metabolomica, che consiste nella identificazione di tutti i metaboliti presenti all’interno dei campioni biologici analizzati, è un approccio ampiamente applicato in diversi campi di ricerca quali: identificazione di biomarcatori, sviluppo di nuovi farmaci, scienze alimentari e ambientali. La metabolomica è strettamente legata alla capacità di tecniche analitiche fra queste una delle più applicate è la gas cromatografia accoppiata alla spettrometria di massa. Moderne piattaforme analitiche possono generare centinaia di migliaia di spettri, rilevando una quantità impressionante di molecole d

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4

Nezami, Ranjbar Mohammad Rasoul. "Novel Preprocessing and Normalization Methods for Analysis of GC/LC-MS Data." Diss., Virginia Tech, 2015. http://hdl.handle.net/10919/73499.

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We introduce new methods for preprocessing and normalization of data acquired by gas/liquid chromatography coupled with mass spectrometry (GC/LC-MS). Normalization is desired prior to subsequent statistical analysis to adjust variabilities in ion intensities that are not caused by biological differences. There are different sources of experimental bias including variabilities in sample collection, sample storage, poor experimental design, noise, etc. Also, instrument variability in experiments involving a large number of runs leads to a significant drift in intensity measurements. We propose n

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5

Christison, Krege Matthew. "Exploring the Molecular Origin of Jet Fuel Thermal Oxidative Deposition Through Statistical Analysis of Mass Spectral Data and Pyrolysis Gas Chromatography/Mass Spectrometry of Deposits." Scholarly Commons, 2019. https://scholarlycommons.pacific.edu/uop_etds/3639.

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ASTM D3241 (Standard Test Method for Thermal Oxidation Stability of Aviation Turbine Fuels) measures the thermal oxidative stability of jet fuels under elevated temperature and pressure conditions. When jet fuels fail ASTM D3241, either at the refinery or in the distribution system, there can be supply disruptions and financial losses. Understanding the causes of poor thermal oxidative stability in jet fuels could help prevent or mitigate issues. In order to develop a deeper understanding of the molecular precursors that lead to ASTM D3241 failures, a number of analytical methodologies and dat

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6

Jonsson, Pär. "Multivariate processing and modelling of hyphenated metabolite data." Doctoral thesis, Umeå universitet, Kemi, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-663.

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One trend in the ‘omics’ sciences is the generation of increasing amounts of data, describing complex biological samples. To cope with this and facilitate progress towards reliable diagnostic tools, it is crucial to develop methods for extracting representative and predictive information. In global metabolite analysis (metabolomics and metabonomics) NMR, GC/MS and LC/MS are the main platforms for data generation. Multivariate projection methods (e.g. PCA, PLS and O-PLS) have been recognized as efficient tools for data analysis within subjects such as biology and chemistry due to their ability

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7

Vike, Kristine. "Oil spill forensics : Identification of sources for oil spills by using data generated by GC-MS and ICP-MS combined with multivariate statistics and the COSIWeb database." Thesis, Norges teknisk-naturvitenskapelige universitet, Institutt for kjemi, 2014. http://urn.kb.se/resolve?urn=urn:nbn:no:ntnu:diva-24920.

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This work has been a preliminary study, aimed at investigating whether or not trace metal Inductively Coupled Plasma-Mass Spectrometry (ICP-MS) analysis could be a viable tool in the oil spill investigation toolbox, after having been abandoned over 20 years ago. The sample material was two previous oil spills, Full City and Server, and various heavily weathered oil samples gathered from islands off the Trøndelag coast. The islands were Kya, Sula, Vesterkalven, Storkalven, Kunna, and the bay Kjervågsundet on the larger island Frøya. The samples were prepared in a laboratory and a

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8

Cardoso, Patrícia [UNESP]. "Detecção in silico e caracterização dos constituintes micromoleculares majoritários do fungo endofítico Colletotrichum gloeosporioides isolado de folhas de Garcinia xanthochymus usando HPLC-DAD-HRMS e GC-MS." Universidade Estadual Paulista (UNESP), 2010. http://hdl.handle.net/11449/97980.

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Made available in DSpace on 2014-06-11T19:29:11Z (GMT). No. of bitstreams: 0 Previous issue date: 2010-06-18Bitstream added on 2014-06-13T20:19:05Z : No. of bitstreams: 1 cardoso_p_me_araiq.pdf: 3362047 bytes, checksum: fcc1f18d091d35b1b0091e28b5cadc70 (MD5)<br>Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)<br>O fungo endofítico Colletotrichum gloeosporioides isolado de Garcinia xanthochymus, foi cultivado em pequena escala nos meios líquidos, (400 mL) MDB, Extrato de Malte, YM, Czapek e em meio sólido (150 g) de milho tipo canjica, a 28ºC, em regime estático. Após triag

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9

Cardoso, Patrícia. "Detecção in silico e caracterização dos constituintes micromoleculares majoritários do fungo endofítico Colletotrichum gloeosporioides isolado de folhas de Garcinia xanthochymus usando HPLC-DAD-HRMS e GC-MS/." Araraquara : [s.n.], 2010. http://hdl.handle.net/11449/97980.

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Resumo: O fungo endofítico Colletotrichum gloeosporioides isolado de Garcinia xanthochymus, foi cultivado em pequena escala nos meios líquidos, (400 mL) MDB, Extrato de Malte, YM, Czapek e em meio sólido (150 g) de milho tipo canjica, a 28ºC, em regime estático. Após triagem por ensaios biológicos, e análise por 1H RMN e HPLC-DAD, os meios de milho e extrato de malte foram selecionados para o estudo químico, sendo cultivados em larga escala. As matrizes brutas foram submetidas a estratégias de separação e de desreplicação utilizando as técnicas hifenadas: cromatografia líquida acoplada a detec

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10

Näsström, Elin. "Diagnosis of acute and chronic enteric fever using metabolomics." Doctoral thesis, Umeå universitet, Kemiska institutionen, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-140188.

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Enteric (or typhoid) fever is a systemic infection mainly caused by Salmonella Typhi and Salmonella Paratyphi A. The disease is common in areas with poor water quality and insufficient sanitation. Humans are the only reservoir for transmission of the disease. The presence of asymptomatic chronic carriers is a complicating factor for the transmission. There are major limitations regarding the current diagnostic methods both for acute infection and chronic carriage. Metabolomics is a methodology studying metabolites in biological systems under influence of environmental or physiological perturba

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11

Wang, Minkun. "Topic Model-based Mass Spectrometric Data Analysis in Cancer Biomarker Discovery Studies." Diss., Virginia Tech, 2017. http://hdl.handle.net/10919/78201.

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Identification of disease-related alterations in molecular and cellular mechanisms may reveal useful biomarkers for human diseases including cancers. High-throughput omic technologies for identifying and quantifying multi-level biological molecules (e.g., proteins, glycans, and metabolites) have facilitated the advances in biological research in recent years. Liquid (or gas) chromatography coupled with mass spectrometry (LC/GC-MS) has become an essential tool in such large-scale omic studies. Appropriate LC/GC-MS data preprocessing pipelines are needed to detect true differences between biolo

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12

Karimpour, Masoumeh. "Multi-platform metabolomics assays to study the responsiveness of the human plasma and lung lavage metabolome." Doctoral thesis, Umeå universitet, Kemiska institutionen, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-120591.

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Metabolomics as a field has been used to track changes and perturbations in the human body by investigating metabolite profiles indicating the change of metabolite levels over time and in response to different challenges. In this thesis work, the main focus was on applying multiplatform-metabolomics to study the human metabolome following exposure to perturbations, such as diet (in the form of a challenge meal) and exhaust emissions (air pollution exposure in a controlled setting). The cutting-edge analytical platforms used for this purpose were nuclear magnetic resonance (NMR), as well as gas

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13

Xu, Zhanfeng. "Prediction and Classification of Physical Properties by Near-Infrared Spectroscopy and Baseline Correction of Gas Chromatography Mass Spectrometry Data of Jet Fuels by Using Chemometric Algorithms." Ohio University / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1336436389.

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14

Thysell, Elin. "Multivariate profiling of metabolites in human disease : Method evaluation and application to prostate cancer." Doctoral thesis, Umeå universitet, Kemiska institutionen, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-50968.

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There is an ever increasing need of new technologies for identification of molecular markers for early diagnosis of fatal diseases to allow efficient treatment. In addition, there is great value in finding patterns of metabolites, proteins or genes altered in relation to specific disease conditions to gain a deeper understanding of the underlying mechanisms of disease development. If successful, scientific achievements in this field could apart from early diagnosis lead to development of new drugs, treatments or preventions for many serious diseases. Metabolites are low molecular weight compo

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15

Drvarov, Oliver [Verfasser]. "Comparison of two GC-MS-based screening methods in systematic toxicological analysis : acid hydrolysis and liquid-liquid extraction versus acid hydrolysis and solid-phase extraction with a particular focus on manual versus semi-automated data evaluation / vorgelegt von: Oliver Drvarov." 2008. http://d-nb.info/1002933617/34.

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