Implement and integrate UPC into LaCyTools which will do the following:
Attempt several calibration functions (Linear, Polynomial and Power Law) upton the calibrants and use the function that yielded the lowest RMS of all mass errors post calibration (The n-term in the polynomial is limited between 1 and number of calibrants -1).
Keep track of the original m/z of the calibrants and add a second block in the output which lists the unmodified retention times (as if no calibration was performed).
Add a column to the calibrated mass accuracies to indicate what calibration function/term was used.
Implement an option to produce images similar to the retention time calibration part of LaCyTools.
This willo be the last big update to go into the next major release of LaCyTools.
Implement and integrate UPC into LaCyTools which will do the following:
This willo be the last big update to go into the next major release of LaCyTools.