diff --git a/R/mix.R b/R/mix.R index a73ff8b9275a5a388ec8a2f39912556f9ef21ffd..394379fc5570aa1e81442c421c02a829a9f6ecbb 100644 --- a/R/mix.R +++ b/R/mix.R @@ -483,18 +483,19 @@ RMB_EIC_prescreen_df <- function (wd, RMB_mode, FileList, cmpd_list, ## box() ## lines(eic$intensity ~ eic$rt) write.csv(x=eic[c("rt","intensity")],file=fn_out(cpdID,".eic"),row.names=F) + cpd_df <- data.frame("rt"=c(),"intensity"=c()) for (specs in msms) { if (specs@found == TRUE) { df <- do.call(rbind, lapply(specs@children, function(sp) c(sp@rt, intensity = max(sp@intensity)))) - names(df) <- c("rt","intensity") - write.csv(x=df,file=fn_out(cpdID,".kids"),row.names=F) + cpd_df <- rbind(cpd_df,df,make.row.names = F) ## lines(intensity ~ retentionTime, data = df, type = "h", ## col = "blue") msms_found[n_spec] <- TRUE } } + write.csv(x=cpd_df,file=fn_out(cpdID,".kids"),row.names=F) ## title(main = cpdID, xlab = "RT (sec)", ylab = "Intensity") ## text(as.numeric(cmpd_RT_maxI[n_spec]), as.numeric(max_I_prec[n_spec]), ## labels = as.numeric(cmpd_RT_maxI_min[n_spec]), pos = 4)