mioXpektron.recalibrate.calibrate_spectrum

Functions

calibrate_spectrum(mz, intensity, standards)	Calibrate a ToF-SIMS spectrum.
local_centroid(mz, intensity, target[, ...])	Returns the centroid (intensity-weighted mean) of the peak nearest target within ±window_ppm.

mioXpektron.recalibrate.calibrate_spectrum.local_centroid(mz, intensity, target, window_ppm=50.0)

Returns the centroid (intensity-weighted mean) of the peak nearest target within ±window_ppm. Returns None if no peak is found.

Parameters:

• mz (ndarray)

• intensity (ndarray)

• target (float)

• window_ppm (float)

Return type:

float | None

mioXpektron.recalibrate.calibrate_spectrum.calibrate_spectrum(mz, intensity, standards, mode='tof', window_ppm=50.0)

Calibrate a ToF-SIMS spectrum.

Parameters:

• mz (1-D numpy arrays of equal length)

• intensity (1-D numpy arrays of equal length)

• standards (iterable of reference masses (monoisotopic, in u))

• mode ("tof" (default) – empirical TOF correction model) – “poly” – 2nd-order polynomial

• window_ppm (search window for peak matching (±ppm))

Returns:

• mz_cal (calibrated mass axis)

• fit (scipy OptimizeResult)

• report (pandas DataFrame with residual statistics)