Get a less rounded mz_delta value in ppm for annotations?

[levitsky]

Hi, thank you once again for this package. I am currently using it for some bulk annotations and, due to the rounding of ppm values to 1 decimal digit, I get very discrete values, which is not ideal for statistical analysis. Do you think it would be possible to enable more digits somehow?

I think this line is relevant:

spectrum_utils/spectrum_utils/spectrum.py

Line 736 in 826f770

ndigits=5 if fragment_tol_mode == "Da" else 1,

Thank you!

[bittremieux]

Yes, that makes total sense. I initially used rounding to have some pretty plotting results,. But it's much better to do that in the plotting code then (and probably even have this behavior be user-configurable), and not use any rounding in the actual annotation.