When we talk about biomarker in metabolomics, most of people refer to certain compound. When this ‘magic’ compound show different concentrations between control and treatment group, we could find some evidence of diseases or disorders. In a regular workflow, chemist detect compounds from mass spectrumetry peaks and biologist found the the connections between compounds. That is:
peaks -> compounds -> connections among compounds
Analytical chemist spent too much energy to make annotations for peaks, pack them into a compound list and …