Chemometrics comparison of gas chromatography with mass spectrometry and comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry Daphnia magna metabolic profiles exposed to salinity.
Hadi ParastarElba Garreta-LaraBruno CamposCarlos BarataSilvia LacorteRoma TaulerPublished in: Journal of separation science (2018)
The performances of gas chromatography with mass spectrometry and of comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry are examined through the comparison of Daphnia magna metabolic profiles. Gas chromatography with mass spectrometry and comprehensive two-dimensional gas chromatography with mass spectrometry were used to compare the concentration changes of metabolites under saline conditions. In this regard, a chemometric strategy based on wavelet compression and multivariate curve resolution-alternating least squares is used to compare the performances of gas chromatography with mass spectrometry and comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry for the untargeted metabolic profiling of Daphnia magna in control and salinity-exposed samples. Examination of the results confirmed the outperformance of comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry over gas chromatography with mass spectrometry for the detection of metabolites in D. magna samples. The peak areas of multivariate curve resolution-alternating least squares resolved elution profiles in every sample analyzed by comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry were arranged in a new data matrix that was then modeled by partial least squares discriminant analysis. The control and salt-exposed daphnids samples were discriminated and the most relevant metabolites were estimated using variable importance in projection and selectivity ratio values. Salinity de-regulated 18 metabolites from metabolic pathways involved in protein translation, transmembrane cell transport, carbon metabolism, secondary metabolism, glycolysis, and osmoregulation.
Keyphrases
- gas chromatography
- mass spectrometry
- tandem mass spectrometry
- high resolution mass spectrometry
- liquid chromatography
- gas chromatography mass spectrometry
- high performance liquid chromatography
- capillary electrophoresis
- solid phase extraction
- high resolution
- ms ms
- microbial community
- simultaneous determination
- stem cells
- single molecule
- magnetic resonance
- bone marrow
- artificial intelligence
- mesenchymal stem cells
- magnetic resonance imaging
- binding protein
- real time pcr
- machine learning
- amino acid
- sensitive detection