The MFAssignR package was designed for multi-element molecular formula (MF) assignment of ultrahigh resolution mass spectrometry measurements. A number of tools for internal mass recalibration, MF assignment, signal-to-noise evaluation, and unambiguous formula selections are provided.
The Recal function was failing when isopeaks = "none"
Problem was in line
isopeaks <- ifelse(isopeaks == "none", data.frame(mass = 1, Abundance = 1, Tag = "X"), isopeaks)
when instead of dataframe a list was created.
This was solved as following:
isopeaks <- if(isopeaks == "none"){data.frame(mass = 1, Abundance = 1, Tag = "X")}else{isopeaks}
This PR resolves https://github.com/RECETOX/MFAssignR/issues/45
The Recal function was failing when
isopeaks = "none"Problem was in line
isopeaks <- ifelse(isopeaks == "none", data.frame(mass = 1, Abundance = 1, Tag = "X"), isopeaks)when instead of dataframe a list was created.This was solved as following:
isopeaks <- if(isopeaks == "none"){data.frame(mass = 1, Abundance = 1, Tag = "X")}else{isopeaks}