![]() |
Metabolomics 2011 In Press, DOI 10.1007/s11306-011-0341-0
Separating the wheat from the chaff: a prioritisation pipeline for the analysis of metabolomics datasets
Andris Jankevics1,2, M. Elena Merlo1,3, Marcel de Vries4, Roel J. Vonk4, Eriko Takano3 and Rainer Breitling1,2*
1Groningen Bioinformatics Centre, Groningen Biomolecular Sciences and Biotechnology Institute, University of Groningen, Nijenborgh 7, 9747 AG Groningen, The Netherlands.
Supplementary materials
Design of experiment (assigned sample names, taxonomy etc.). ASCII file (Tab-separated values) RAW data in mzXML format:
Standards mixture: C18, HILIC
R file illustrating the complete pipeline of data processing. It includes settings and parameters for CentWave and mzMatch and all other post-treatment steps. Download
ASCII data tables (including signal intensity for all samples) and peakml data files for the annotated peaks. The peakML viewer can be used to explore contents of peakml files and its available for download in the files menu hidden in one of the folders. Description of the tool can be found here. Identifiers within ScoCyc data base
Standards mixture, C18:
tsv file, peakml file
Identifiers within KEGG data base
Standards mixture, C18:
tsv file, peakml file
Legend for column names in the ASCII files:
Mass - measured accurate mass
|
Design based on the SWT pages. |
|