Isotope distribution isn't taken into account

kusterlab / prosit

Prosit offers high quality MS2 predicted spectra for any organism and protease as well as iRT prediction. When using Prosit is helpful for your research, please cite "Gessulat, Schmidt et al. 2019" DOI 10.1038/s41592-019-0426-7

https://www.proteomicsdb.org/prosit/

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Isotope distribution isn't taken into account #59

Closed funger1990 closed 3 years ago

funger1990 commented 3 years ago

Hi,

I notice that molecular weight in constants.py didn't consider the isotope distribution. For example, carbon = 12.0 is the weight of C_12 but not the mixture of C_12 and C_13.

Does it affect the prediction result?