Journal
JOURNAL OF CHROMATOGRAPHY A
Volume 1374, Issue -, Pages 199-206Publisher
ELSEVIER
DOI: 10.1016/j.chroma.2014.11.005
Keywords
Retention time alignment; Software comparison; Gas chromatography-mass spectrometry (GC-MS); Metabolomics; Principal components analysis (PCA)
Funding
- Agriculture and Agri-Food Canada, Science and Technology Branch A-Base
Ask authors/readers for more resources
Since retention times of compounds in GC-MS chromatograms always vary slightly from chromatogram to chromatogram, it is necessary to align chromatograms before comparing them in metabolomics experiments. Several software programs have been developed to automate this process. Here we report a comparative evaluation of the performance of eight programs using prepared samples of mixtures of chemicals, and an extract of tomato vines spiked with three concentrations of a mixture of alkanes. The programs included in the comparison were SpectConnect, MetaboliteDetector 2.01a, MetAlign 041012, MZmine 2.0, TagFinder 04, XCMS Online 1.21.01, MeltDB and GAVIN. Samples were analyzed by GC-MS, chromatograms were aligned using the selected programs, and the resulting data matrices were preprocessed and submitted to principal components analysis. In the first trial, SpectConnect, MetAlign and MetaboliteDetector correctly identified >= 90% of the true positives. In the second trial, MetAlign and MetaboliteDetector correctly identified 87% and 81% of the true positives, respectively. In addition, in both trials >90% of the peaks identified by MetAlign and MetaboliteDetector were true positives. Crown Copyright (C) 2014 Published by Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available