In mass spectrometry based untargeted analysis, raw data from instrument contain peaks level information. However, we actually care about compounds level information. For target analysis, quantitative and qualitative ions could stand for the target compounds. However, in untargeted analysis, full scan mode will collect all the charged compounds’ ions. One compound could generate multiple ions such as adducts, neutral loss, multiple charged ions, isotopougue and/or fragmental ions and those peaks are highly …