Table 2 Features distinguishing MetabolomeExpress from existing GC/MS metabolomics web-tools.

Peer-reviewed biological content

Number of peer-reviewed, biology-focused publication datasets publicly available

Data upload/storage

Accepts public raw data submissions

Accepts public processed data submissions

Long-term data storage

Data resources for download

MSI-compliant metadata

Raw GC/MS data files

Mass peak lists

Library match lists

Data matrices

Mass-spectral and retention-index libraries

Precomputed fold-change/comparative statistical results

PCA Results

HCA Results

Statistical heatmap spreadsheets

Metabolite-metabolite correlation network graphs

Metabolite-metabolite correlation tables

MapMan importable fold-change data files

Cytoscape-importable fold-change data files

Raw data processing

Provides integrated access to peak detection

Provides own peak detection algorithm

Performs peak identification without offline pre-processing

Supports upload of custom MSRI libraries

Statistics

Allows users to perform custom statistical comparisons

Fold change

t-test

Principal Components Analysis (PCA)

Cluster Analysis

Metabolite-metabolite correlation Analysis

Raw data visualisation

Provides chromatogram visualisation

Chromatogram viewer displays TICs

Chromatogram viewer displays EICs

Chromatogram viewer allows overlays of multiple chromatograms

Chromatogram viewer zoomable

Provides MS spectral visualisation

Provides MS spectra of library entries

Provides MS spectra of arbitrary MS scans