MassCalibrate | R Documentation |
MassCalibrate
performs a mass calibration for a list of
mass/sample index/weight values and for a given calibration mode.
MassCalibrate(massCalibMode, mass, tof, weight = NULL)
massCalibMode |
Mass calibration function to use. See below. |
mass |
Vector of mass/charge values. |
tof |
Vector of sample indices (of same length as |
weight |
Vector of weights (if |
massCalibMode | Mass calibration function |
0 | i = p_1 \sqrt(m) + p_2 |
1 | i = p_1/\sqrt(m) + p_2 |
2 | i = p_1 m^{p_3} + p_2 |
3 | i = p_1 \sqrt(m) + p_2 + p_3 (m - p_4)^2 |
4 | i = p_1 \sqrt(m) + p_2 + p_3 m^2 + p_4 m + p_5 |
5 | m = p_1 i^2 + p_2 i + p_3
|
Note: Modes 3 and 4 are flawed. Don't use them. In mode 3 the fit does not converge well, because of a bug (parameters not correctly initialized). Mode 4 is two sequential fits, first mode 0, then a quadratic fit to the residuals, which is an inferior implementation of mode 3. Mode 1 is for FTMS data.
Vector of calibration parameters.
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