Data analysis of non-targeted mass spectrometry experiments
2015 (English)Doctoral thesis, comprehensive summary (Other academic)
Data processing tools are valuable to the analytical chemist as they can speed up the analysis, and sometimes solve problems that are not feasible to solve in a traditional manner. However, the complexity of many data processing tools can make their use daunting for the inexperienced user.
This thesis includes two applications and two tools for data processing. The first application focuses on minimizing the manual input, reducing the time required for a simple task. The second application required more manual input, in the form of parameter selection, but process far more data. The data processing tools both include features that simplify the manual work required. The first by including visual diagnostics tools that helps in setting the parameters. The second via internal validation that makes the tool’s process more robust and reliable, and thereby less sensitive to small changes in the parameters.
No matter how good or precise a data processing tool is, if it is so cumbersome that it is not used by the analytical chemists that need it, it is useless. Therefore, the main focus of this thesis is to make data processing easier.
Place, publisher, year, edition, pages
Stockholm: Department of Environmental Science and Analytical Chemistry, Stockholm University , 2015.
Analytical chemistry, Chemometrics, mass spectrometry, HPLC, metabolomics
Research subject Analytical Chemistry
IdentifiersURN: urn:nbn:se:su:diva-116820ISBN: 978-91-7649-175-1OAI: oai:DiVA.org:su-116820DiVA: diva2:808395
2015-06-08, Magnelisalen, Kemiska övningslaboratoriet, Svante Arrhenius väg 16 B, Stockholm, 10:00 (English)
Kvalheim, Olav, Professor
Åberg, Magnus, Dr.
At the time of the doctoral defense, the following paper was unpublished and had a status as follows: Paper 4: Submitted.2015-05-152015-04-282015-05-25Bibliographically approved
List of papers