emzed.align.mz_align module¶

emzed.align.mz_align.mz_align(table, reference_table, tol=0.015, destination=None, min_r2=0.95, max_tol=0.001, min_points=5, interactive=False)[source]¶

performs affine linear mz-correction for a feature table.

and retention times of known metabolites. This table needs columns mz_calc for the mz value calculated from the mass of the isotope, rtmin, rtmax for the retention time window where the peak is expected to elute from the column in order to restrict the match of the table against the reference_table.

destination is a directory which will be used for storing the result and intermediate data. If you do not specify this value, a dialog for choosing the destination directory will be opened.

The input table is not modified in place, the function returns the aligned table.

the parameter tol is related to find matching peaks, max_tol and min_r2 determine stop criterion when removing outlier points in non interactive mode.