Hello! I have used your excellent package for exploring my FT-ICR-MS data sets without incident until I inadvertently tried assembling a new peakData object with tibbles instead of strictly using data frames. These were products of some preliminary filtering with dplyr functions and readr::read_table. Then as.peakData seemed happy to accept them as inputs and construct a peakData object. I ran compound_calcs and got an error reading "Error in [<-.data.frame(*tmp*, ai_ids, value = 0) : new columns would leave holes after existing columns". Modifying all the as.peakData inputs with as.data.frame() and rebuilding the peakData object worked fine, but it took a little while to figure out why it suddenly seemed like compound_calcs wasn't working. Thought you might be interested in case anyone else runs into this! Here's a quick console screenshot in case that helps illustrate.
Hello! I have used your excellent package for exploring my FT-ICR-MS data sets without incident until I inadvertently tried assembling a new peakData object with tibbles instead of strictly using data frames. These were products of some preliminary filtering with dplyr functions and readr::read_table. Then as.peakData seemed happy to accept them as inputs and construct a peakData object. I ran compound_calcs and got an error reading "Error in
[<-.data.frame(*tmp*, ai_ids, value = 0) : new columns would leave holes after existing columns". Modifying all the as.peakData inputs with as.data.frame() and rebuilding the peakData object worked fine, but it took a little while to figure out why it suddenly seemed like compound_calcs wasn't working. Thought you might be interested in case anyone else runs into this! Here's a quick console screenshot in case that helps illustrate.