FT-ICR |
1.1 resolution
m/z value divided by the peak width at half height
MS spectra |
1.2 mass deviations
One important performance figure is an instruments mass resolution, typically Δm/z
eg. Δm/z=<observed m/z>-<exact m/z>=+/- 3 (3Da/charge)
High resolution instruments often report relative mass errors: ppm(Parts-per-million)
ppm=(observed - exact)/exact * 1000000
In general a |ppm| difference smaller than 5 is quite good.
1.3 monoisotopic mass and average mass
For a given compound, the monoisotopic mass is the mass of the isotopic peak whose elemental composition is composed of the most abundant isotopes of those elements. The monoisotopic mass can be calculated using the atomic masses of the isotopes.The average mass is the weighted average of the isotopic masses weighted by the isotopic abundances. The average mass can be calculated using the atomic weights of the elements.
The exact mass/charge of an ion is calculated from the mono-isotopic mass,not the average, for each element in its elemental composition. An electron mass (or several) must be added or taken away to get the exact ion mass/charge (and divide by the charge if doubly, triply, etc. charged).
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