XCMS Online

XCMS introduced the concept of nonlinear retention time alignment that allowed for the statistical assessment of the detected peaks across LCMS and GCMS datasets.

[4] Further to this, the combination of XCMS and METLIN[6][7][8] allows for the identification of known molecules using METLIN's tandem mass spectrometry data, and enables the identification of unknown (uncharacterized molecules) via similarity searching of tandem mass spectrometry data.

[10] XCMS Online works by comparing groups of raw or preprocessed metabolomic data to discover metabolites using methods such as nonlinear retention time alignment and feature detection & matching.

[16] Also in that year a commercial version named XCMS Plus (owned by Mass Consortium Corporation) was released and, in 2015, SCIEX became a reseller.

[18] One year later, in the absence of a publicly available alternative, a version of XCMS Online was released with the ability to perform multiple reaction monitoring (MRM).