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Open Access Green as soon as Postprint is submitted to ZB.
Application of parallel computing to speed up chemometrics for GC×GC-TOFMS based metabolic fingerprinting.
Talanta 83, 1289-1294 (2011)
Parallel computing was tested regarding its ability to speed up chemometric operations for data analysis. A set of metabolic samples from a second hand smoke (SHS) experiment was analyzed with comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry (GC×GC-TOFMS). Data was further preprocessed and analyzed. The preprocessing step comprises background correction, smoothing and alignment of the chromatographic signal. Data analysis was performed by applying t-test and partial least squares projection to latent structures discriminant analysis (PLS-DA). The optimization of the algorithm for parallel computing led to a substantial increase in performance. Metabolic fingerprinting showed a discrimination of the samples and indicates a metabolic effect of SHS.
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Publication type
Article: Journal article
Document type
Scientific Article
Keywords
Parallel computing; Chemometrics; Comprehensive two-dimensional gas chromatography; Metabolic fingerprinting
ISSN (print) / ISBN
0039-9140
e-ISSN
0039-9140
Journal
Talanta
Quellenangaben
Volume: 83,
Issue: 4,
Pages: 1289-1294
Publisher
Elsevier
Non-patent literature
Publications
Reviewing status
Peer reviewed