Release History¶

v0.2.0 (2020-09-09):¶

Improved numerical robustness and speed of Hyper-EMG functions in emg_funcs module. The improved routines avoid arithmetic overflow of exp() or underflow of erfc().
Improved calculation of effective mass shifts in peak-shape error determination (_eval_peak_shape_errors() method). The IOI mass shifts are now corrected for shifts of the calibrant mass using shifted mass re-calibration factors instead of taking the simple mass difference between shifted IOI and calibrant centroids.
Added remove_peaks() method to spectrum class to allow removing multiple peaks at once, the remove_peak() method is deprecated but still supported.
Added upper bound of 1 to Pearson weights for increased numerical stability in fits with ‘chi-square’ cost function. Now Pearson_weights = 1./np.maximum(1.,np.sqrt(y_m)) where y_m is the model y-value in the foregoing fit iteration.
Improved handling of NaN values in calculation of negative log-likelihood ratio for MLE fit residuals.
Made determine_A_stat_emg() method more robust (better handling of ValueErrors due to NaNs in fit model y-values).

Initial Release