This module supports functional analysis of untargeted metabolomics data generated from high-resolution mass spectrometry (HRMS) such as LC-HRMS or FI-HRMS. The basic assumption is that approximate annotation at individual compound level can inform meaningful predictions at functional levels as defined by metabolite sets or pathways. This is because changes at group level rely on "collective behavior" which is more tolerant to random errors in compound annotation as demonstrated by Li et al.. To use this module, feature or peak names must be their numeric mass (m/z) values in order to be used for annotation.


Three columns (m.z, p.value, t.score)
Peak list data from a subset of pediatric IBD stool samples (12 IBD patients and 12 healthy controls) obtained using a Q-Exactive Plus Orbitrap (negative ion mode) from the Integrative Human Microbiome Project Consortium (iHMP).
Four columns (m.z, p.value, t.score, rt)
Same as above
One column (m.z ranked by p.value)
Example ordered peak list data obtained from untargeted metabolomics of human monocyte-derived dendritic cells under stimulation by a strain of yellow fever virus (YF17D, vaccine strain), collected using an Orbitrap LC-MS (positive ion mode).
Four columns (m.z, p.value, t.score, mode)
Example peak list from mice alveolar macrophages in lungs, with or without mTOR knock-out (details). This data was obtained using an Orbitrap LC-MS (C18 negative ion mode and HILIC positive ion mode)
Peak intensity table (Generic)
Example peak intensity table from KO experiment of dendritic cells and epithelial cells treated in DSS.
Peak intensity table (MZmine format)
Example peak intensity table obtained from an investigation of Plasmodium vivax malaria in humans (from MaHPIC) processed using MZmine.
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