Metabolomics

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Combining peak- and chromatogram-based retention time alignment algorithms for multiple chromatography-mass spectrometry datasets


ABSTRACT: Spring wheat (Triticum aestivum L.) was grown in a free-air carbon dioxide (CO2) enrichment (FACE) field experiment. Grain and biomass yield and its components were determined at maturity and the grain metabolome was analysed by gas chromatography-mass spectrometry (GC-MS) for elevated and ambient CO2 (537 versus 409 μl/l) concentration for samples grown in two successive years (2005, 2006).

INSTRUMENT(S): Thermo Trace GC PolarisQ

PROVIDER: MTBLS21 | MetaboLights | 2012-09-21

REPOSITORIES: MetaboLights

Dataset's files

Source:
Action DRS
080314_05_1.cdf Other
080314_05_10.cdf Other
080314_05_10_run02.cdf Other
080314_05_11.cdf Other
080314_05_11_run02.cdf Other
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Publications

Combining peak- and chromatogram-based retention time alignment algorithms for multiple chromatography-mass spectrometry datasets.

Hoffmann Nils N   Keck Matthias M   Neuweger Heiko H   Wilhelm Mathias M   Högy Petra P   Niehaus Karsten K   Stoye Jens J  

BMC bioinformatics 20120827


<h4>Background</h4>Modern analytical methods in biology and chemistry use separation techniques coupled to sensitive detectors, such as gas chromatography-mass spectrometry (GC-MS) and liquid chromatography-mass spectrometry (LC-MS). These hyphenated methods provide high-dimensional data. Comparing such data manually to find corresponding signals is a laborious task, as each experiment usually consists of thousands of individual scans, each containing hundreds or even thousands of distinct signa  ...[more]

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