i-FIT, A Novel Method of Isotope Prediction Applied to Elemental Composition Analysis
Exact mass measurement and elemental composition analysis is a core methodology for small molecular weight compounds on oa-TOF instrumentation. Elemental composition analysis with a wide range and number of elements can produce a list of hundreds or even thousands of proposed combinations within the exact mass tolerance of the instrument. With the Waters elemental composition calculator, the list of proposed elemental compositions can be set in order according to the fit of the experimental data to the theoretical isotope distribution. (i-FIT).