Release History

An index with links to the documentation of the latest and former emgfit versions can be found here.

v0.2.3 (2020-09-18)

  • Updated docs and README.

v0.2.2 (2020-09-16)

  • Fixed bug in mass re-scaling in peak-shape error evaluation.

  • Relevant for developers only: Further automatized the deployment of new releases.

v0.2.1

  • Version number skipped due to administrative reasons.

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).

v0.1.0 (2020-06-08)

Initial Release