This function iterates through the input matrix of compound m/z (with multiple adducts) and compounds names as row names.
Compounds are grouped if their difference is superior to the min_diff input from the user.
Users should be aware that because the function iterates through x, the compound at the bottom of the list is more complicated to group, and there's a possibility that some compounds will not be grouped with others. We advise increasing nstd and randomizing x to see if it can resolve this problem.
I will also study a bit more on how to improve this function to prevent very small groups or compounds to be left alone, either by randomizing, or ordering the matrix in some way before starting the iteration. Edit: Another function has been added to be used together, it will randomize and group until there is enough samples per groups.
Other strategies of grouping (not iterating through a matrix) might also be developed.
lastly, if anyone as a better idea for the name I am fully open to suggestion !
philouail
commented
9 months ago
New function referring to issue #105.
This function iterates through the input matrix of compound m/z (with multiple adducts) and compounds names as row names.
Compounds are grouped if their difference is superior to the
min_diffinput from the user.Users should be aware that because the function iterates through
x, the compound at the bottom of the list is more complicated to group, and there's a possibility that some compounds will not be grouped with others. We advise increasingnstdand randomizingxto see if it can resolve this problem.I will also study a bit more on how to improve this function to prevent very small groups or compounds to be left alone, either by randomizing, or ordering the matrix in some way before starting the iteration. Edit: Another function has been added to be used together, it will randomize and group until there is enough samples per groups.
Other strategies of grouping (not iterating through a matrix) might also be developed.
lastly, if anyone as a better idea for the name I am fully open to suggestion !