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LCMS analysis of seven apple varieties with a leaking chromatographic column

ABSTRACT: The experiment contains data from a metabolomics experiment on different apple varieties. Quality Control and Standard Mixture samples are also included. In this study, retention times are extremely variable because of a problem with the chromatographic column.

INSTRUMENT(S): SYNAPT MS (Waters)

SUBMITTER: Ron Wehrens

PROVIDER: MTBLS99 | MetaboLights | 2015-06-05

REPOSITORIES: MetaboLights

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			Action	DRS
	MTBLS99	Other
	FILES	Other
	a_MTBLS99_leakingcolumn_metabolite_profiling_mass_spectrometry.txt	Txt
	i_Investigation.txt	Txt
	s_MTBLS99.txt	Txt

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Publications

Fast parametric time warping of peak lists.

Wehrens Ron R Bloemberg Tom G TG Eilers Paul H C PH

Bioinformatics (Oxford, England) 20150513 18

<h4>Unlabelled</h4>Alignment of peaks across samples is a difficult but unavoidable step in the data analysis for all analytical techniques containing a separation step like chromatography. Important application examples are the fields of metabolomics and proteomics. Parametric time warping (PTW) has already shown to be very useful in these fields because of the highly restricted form of the warping functions, avoiding overfitting. Here, we describe a new formulation of PTW, working on peak-pick ...[more]

PMID: 25971741

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