Serveur des thèses de l'Université de Strasbourg

Magellan : a database application to store and help the analysis of mass spectrometry and gas chromatography data

LIENHART, Yann (2011) Magellan : a database application to store and help the analysis of mass spectrometry and gas chromatography data. Thèses de doctorat, Université de Strasbourg.

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Abstract

Chemistry databases are centered on chemicals and their reaction data is extracted from scientific literature. They are usually given in non-standardized conditions and in general nothing is available about reactions that did not occur or exhibit a low yield. Thus, it can be difficult to compare reactions and chemical transformations because of the specific experimental conditions and the missing data. This thesis has been funded by NovAlix (CIFRE), a company specialized in organic chemistry synthesis and structural biology. In order to explore the chemical space and improve the chemical synthesis process, two high-throughput reactions screening methods using gas chromatography and mass spectrometry have been set up in NovAlix. The Magellan information system developed during this thesis use a chemical reaction-centric database and is built on Java Enterprise Edition open-source technologies. It allows collecting high-throughput data from mass spectrometry and gas chromatography experimentations realized in standardized conditions. Then, the Magellan application enables the chemist to read and store experimental results, provides tools to help data analysis and query the collected data via a rich-client user interface.

Item Type:Thesis
Discipline de la thèse / mémoire / rapport :Bio-informatique
Uncontrolled Keywords:chemo-informatique ; bio-informatique ; bases de données ; Java ; Java EE ; spectrométrie de masse ; chromatographie en phase gazeuse ; logiciel
Subjects:CL Classification > DDC Dewey Decimal Classification > 500 Sciences de la nature et mathématiques > 540 Chimie, minéralogie, cristallographie > 547 Chimie organique > 547.2 Synthèse et réactions
Classification Thèses Unistra > Sciences, technologies > Sciences de la nature et mathématiques > 540 Chimie, minéralogie, cristallographie > 547 Chimie organique > 547.2 Synthèse et réactions

CL Classification > DDC Dewey Decimal Classification > 000 Informatique, information, généralités > 004 Informatique
Classification Thèses Unistra > Sciences, technologies > Informatique, information, généralités > 004 Informatique

UNERA Classification UNERA > DISC Discipline UNERA > DISC-16 Sciences de la vie et de la santé, psychologie
UNERA Classification UNERA > ACT Domaine d'activité UNERA > ACT-2 Bio-industries, biotechnologies
ID Code:2418
Deposited On:05 April 2012

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