## ----setup, include = FALSE, warning=FALSE------------------------------------ knitr::opts_chunk$set( collapse = TRUE, comment = "#>" ) ## ----------------------------------------------------------------------------- library(MetID) ## ----------------------------------------------------------------------------- data("demo1") dim(demo1) head(demo1) ## ----------------------------------------------------------------------------- names(demo1) ## ----------------------------------------------------------------------------- colnames(demo1) <- c('query_m.z','name','formula','exact_m.z','pubchem_cid','kegg_id') out <- get_scores_for_LC_MS(demo1, type = 'data.frame', na='-', mode='POS') head(out)