Name | Type | Default | Restrictions | Description |
interpolation_step | float | 0.1 | | Sampling rate for the interpolation of the model function. |
tolerance_stdev_bounding_box | float | 3 | | Bounding box has range [minimim of data, maximum of data] enlarged by tolerance_stdev_bounding_box times the standard deviation of the data. |
max_iteration | int | 500 | | Maximum number of iterations using by Levenberg-Marquardt algorithm. |
deltaAbsError | float | 0.0001 | | Absolute error used by the Levenberg-Marquardt algorithm. |
deltaRelError | float | 0.0001 | | Relative error used by the Levenberg-Marquardt algorithm. |
charge | int | 1 | | Charge state of the model. |
total_intensity | float | 100 | | Total intensity under the curve in mz dimension. |
monoisotopic_mass | float | 0 | | Monoisotopic mz of the model. |
statistics:mean | float | 0 | | Centroid m/z (as opposed to monoisotopic m/z). |
statistics:variance | float | 1 | | Variance of the model. |
averagines:C | float | 0.0443 | | Number of C atoms per Daton of mass. |
averagines:H | float | 0.007 | | Number of H atoms per Daton of mass. |
averagines:N | float | 0.0037 | | Number of N atoms per Daton of mass. |
averagines:O | float | 0.022 | | Number of O atoms per Daton of mass. |
averagines:S | float | 0.00037 | | Number of S atoms per Daton of mass. |
isotope:trim_right_cutoff | float | 0.001 | | Cutoff in averagine distribution, trailing isotopes below this relative intensity are not considered. |
isotope:maximum | int | 100 | | Maximum isotopic rank to be considered. |
isotope:distance | float | 1.000495 | | Distance between consecutive isotopic peaks. |
isotope:stdev | float | 0.1 | | Standard deviation of gaussian applied to the averagine isotopic pattern to simulate the inaccuracy of the mass spectrometer. |