Unexplained numbers turned into variables #29
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## master #29 +/- ##
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hechth
approved these changes
Dec 13, 2023
| ch2_mass <- 14.01565 | ||
| s34_mass <- 1.995797 | ||
| ch2_mass <- 14.01565 # replaced in a code | ||
| s34_mass <- 1.995797 # replaced in a code |
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What does #replaced in a code mean? Which code?
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| ch2_mass <- 14.01565 | ||
| M_NH4 <- 18.033823 # M+NH4 (for ref. see https://fiehnlab.ucdavis.edu/staff/kind/metabolomics/ms-adduct-calculator/) | ||
| M_Na <- 22.989221 # is either this: https://www.chem.ualberta.ca/~massspec/ion_mass.pdf or should be 22.989218 based on resource above | ||
| proton <- 1.00727645216 | ||
| electron <- 0.000548597 | ||
| s34_isodiff <- 1.995797 | ||
| o16_mass <- 15.9949146223 | ||
| h2_mass <- 2.01565 | ||
| h2o_mass <- 18.01056468 | ||
| ch2o_mass <- 30.01056468 | ||
| c13_isodiff <- 1.0033548380 | ||
| c13_isodiff_double <- 2.006709676 |
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Given all these constants and functions in the Utilities Module, I'm thinking whether it would not actually make sense to import rcdk to handle these things and to make the package more generic.
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For the IsoFiltR() function and MFAssign() functions, numbers which have not been explained in the script were either provided an explanation and linked to a dissertation thesis describing the package, or turned into variables if used repeatedly.
Based on this issue.