Application of parallel computing to speed up chemometrics for GC x GC-TOFMS based metabolic fingerprinting

作者：Groeger Thomas; Zimmermann Ralf^*

来源：Talanta, 2011, 83(4): 1289-1294.

DOI：10.1016/j.talanta.2010.09.015

• Parallel computing
• Chemometrics
• Comprehensive two-dimensional gas chromatography
• Metabolic fingerprinting

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 x 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.

• 出版日期2011-1-30