Mercurial > repos > computational-metabolomics > mspurity_createdatabase

annotate filterFragSpectra.R @ 5:3ec6fd8e4c17 draft

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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit b1b879e29d5d6c97fdc3636aa6e900ad03695f9e"
author computational-metabolomics
date Fri, 13 Nov 2020 10:05:38 +0000
parents f52287a06c02
children 2f71b3495221
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f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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1 library(optparse)
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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2 library(msPurity)
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3 library(xcms)
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4 print(sessionInfo())
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7 option_list <- list(
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8 make_option("--out_rdata", type="character"),
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9 make_option("--out_peaklist_prec", type="character"),
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10 make_option("--out_peaklist_frag", type="character"),
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11 make_option("--pa", type="character"),
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f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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13 make_option("--ilim", default=0.0),
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14 make_option("--plim", default=0.0),
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16 make_option("--ra", default=0.0),
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17 make_option("--snr", default=0.0),
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f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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19 make_option("--rmp", action="store_true"),
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20 make_option("--snmeth", default="median", type="character")
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21 )
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23 opt <- parse_args(OptionParser(option_list=option_list))
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24 print(opt)
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27 loadRData <- function(rdata_path, name){
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28 #loads an RData file, and returns the named xset object if it is there
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29 load(rdata_path)
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30 return(get(ls()[ls() %in% name]))
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31 }
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32
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33 # Requires
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34 pa <- loadRData(opt$pa, 'pa')
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36 if(is.null(opt$rmp)){
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37 opt$rmp = FALSE
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38 }else{
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39 opt$rmp = TRUE
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40 }
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41
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42 pa <- filterFragSpectra(pa,
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43 ilim=opt$ilim,
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44 plim=opt$plim,
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45 ra=opt$ra,
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46 snr=opt$snr,
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47 rmp=opt$rmp,
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48 snmeth=opt$snmeth)
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49
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50 print(pa)
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51 save(pa, file=opt$out_rdata)
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52
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53 # get the msms data for grpid from the purityA object
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54 msmsgrp <- function(grpid, pa){
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55 msms <- pa@grped_ms2[grpid]
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56
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57 grpinfo <- pa@grped_df[pa@grped_df$grpid==grpid,]
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58
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59 grpinfo$subsetid <- 1:nrow(grpinfo)
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60 result <- plyr::ddply(grpinfo, ~subsetid, setid, msms=msms)
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61 return(result)
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62 }
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64 # Set the relevant details
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65 setid <- function(grpinfo_i, msms){
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66 msms_i <- msms[[1]][[grpinfo_i$subsetid]]
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67 n <- nrow(msms_i)
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68 msms_i <- data.frame(msms_i)
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69 colnames(msms_i)[1:2] <- c('mz', 'i')
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70 m <- cbind('grpid'=rep(grpinfo_i$grpid,n), 'pid'=rep(grpinfo_i$pid,n), 'fileid'=rep(grpinfo_i$fileid,n), msms_i)
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71 return(m)
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72 }
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76 if (length(pa)>0){
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77
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78 if (length(pa@grped_ms2)==0){
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79 message('No spectra available')
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80 } else{
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81
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82 # get group ids
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83 grpids <- unique(as.character(pa@grped_df$grpid))
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84
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85 # loop through all the group ids
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86 df_fragments = plyr::adply(grpids, 1, msmsgrp, pa=pa)
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87 df_fragments = merge(df_fragments, pa@puritydf[,c("pid", "acquisitionNum", "precursorScanNum")], by="pid")
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88 df_fragments = df_fragments[order(df_fragments$grpid, df_fragments$pid, df_fragments$mz),]
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89 #select and reorder columns
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
90 df_fragments = df_fragments[,c("grpid", "pid", "precursorScanNum", "acquisitionNum", "fileid", "mz", "i", "snr", "ra", "purity_pass_flag", "intensity_pass_flag", "ra_pass_flag", "snr_pass_flag", "pass_flag")]
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
91
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
92 pa@grped_df$filename = sapply(pa@grped_df$fileid, function(x) names(pa@fileList)[as.integer(x)])
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
93
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
94 print(head(pa@grped_df))
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
95 write.table(pa@grped_df, opt$out_peaklist_prec, row.names=FALSE, sep='\t')
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
96 print(head(df_fragments))
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
97 write.table(df_fragments, opt$out_peaklist_frag, row.names=FALSE, sep='\t')
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
98 }
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
99 }
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
100